From 5d144b942d45fd3aebd32f5b48c78f09b9dfc1ea Mon Sep 17 00:00:00 2001 From: Mohamed Fawzi Date: Fri, 2 Dec 2005 00:25:50 +0000 Subject: [PATCH] new input (dropped all printkeys, not fully functional. svn-origin-rev: 4297 --- tests/Fist/C11H24.inp | 77 +- tests/Fist/H2O-32_NPT.inp | 353 +- tests/Fist/H2O-32_PME.inp | 346 +- tests/Fist/H2O-32_SPME.inp | 346 +- tests/Fist/H2O-32_ewald.inp | 345 +- tests/Fist/JAC.inp | 94 +- tests/Fist/aala.inp | 91 +- tests/Fist/al2o3.inp | 2640 +- tests/Fist/al2o3_rhombo.inp | 164 +- tests/Fist/argon.inp | 302 +- tests/Fist/argon_nph_plastic.inp | 46901 ++++++++------- tests/Fist/argon_nph_uniaxial.inp | 455 +- tests/Fist/argon_npt.inp | 324 +- tests/Fist/butane.inp | 94 +- tests/Fist/deca_ala.inp | 85 +- tests/Fist/ethene.inp | 102 +- tests/Fist/glyala_wat.inp | 85 +- tests/Fist/regtest/H2O-32_NPT.inp | 353 +- tests/Fist/regtest/H2O-32_NPT_res_1.inp | 353 +- tests/Fist/regtest/H2O-32_NPT_res_2.inp | 353 +- tests/Fist/regtest/H2O-32_NPT_res_3.inp | 353 +- tests/Fist/regtest/H2O-32_NPT_res_4.inp | 353 +- tests/Fist/regtest/H2O-32_PME.inp | 346 +- tests/Fist/regtest/H2O-32_SPME.inp | 346 +- tests/Fist/regtest/H2O-32_SPME_res_1.inp | 346 +- tests/Fist/regtest/H2O-32_SPME_res_2.inp | 346 +- tests/Fist/regtest/H2O-32_SPME_res_3.inp | 346 +- tests/Fist/regtest/H2O-32_SPME_res_4.inp | 346 +- tests/Fist/regtest/H2O-32_ewald.inp | 345 +- tests/Fist/regtest/NaCl-H2O.inp | 105 +- tests/Fist/regtest/NaCl.inp | 119 +- tests/Fist/regtest/al2o3.inp | 2645 +- tests/Fist/regtest/argon.inp | 302 +- tests/Fist/regtest/argon_nph_plastic.inp | 242 +- tests/Fist/regtest/argon_npt.inp | 324 +- tests/Fist/regtest/butane.inp | 93 +- tests/Fist/regtest/cu_eam_1.inp | 146 +- tests/Fist/regtest/cu_eam_2.inp | 146 +- tests/Fist/regtest/deca_ala.inp | 84 +- tests/Fist/regtest/deca_ala2.inp | 88 +- tests/Fist/regtest/deca_ala2_xyz.inp | 88 +- tests/Fist/regtest/deca_ala3.inp | 86 +- tests/Fist/regtest/ethene.inp | 103 +- tests/Fist/regtest/h2po4.inp | 94 +- tests/Fist/regtest/nh3_4x6.inp | 121 +- tests/Fist/regtest/nh3_4x6_npt.inp | 121 +- tests/Fist/regtest/nh3_dist.inp | 153 +- tests/Fist/regtest/nh3_dist_npt.inp | 153 +- tests/Fist/regtest/pot_bend.inp | 80 +- tests/Fist/regtest/pot_bond.inp | 80 +- tests/Fist/regtest/pot_onfo.inp | 80 +- tests/Fist/regtest/pot_onfo_elec.inp | 82 +- tests/Fist/regtest/pot_tor.inp | 80 +- tests/Fist/regtest/pot_ub.inp | 80 +- tests/Fist/regtest/silicon_cluster.inp | 127 +- tests/Fist/regtest/silicon_cluster_2.inp | 147 +- tests/Fist/regtest/water_1.inp | 103 +- tests/Fist/regtest/water_1_res_1.inp | 103 +- tests/Fist/regtest/water_1_res_2.inp | 103 +- tests/Fist/regtest/water_1_res_3.inp | 103 +- tests/Fist/regtest/water_2.inp | 102 +- tests/Fist/regtest/water_3.inp | 102 +- tests/Fist/regtest/water_3_dist.inp | 127 +- tests/Fist/regtest/water_3_g3x3.inp | 113 +- tests/Fist/regtest/water_IPBV.inp | 161 +- tests/Fist/regtest/water_IPBV_flex.inp | 145 +- tests/Fist/water.inp | 153 +- tests/Fist/water3.inp | 173 +- tests/Fist/water512.inp | 3226 +- tests/Fist/water8192.inp | 49315 ++++++++-------- tests/Fist/water_1.inp | 104 +- tests/Fist/water_2.inp | 103 +- tests/Fist/water_IPBV.inp | 162 +- tests/KG/regtest/h2o.inp | 152 +- tests/KG/regtest/kg_gpw_1H2O_TF.inp | 97 +- tests/KG/regtest/kg_gpw_2H2O_llp.inp | 120 +- tests/KG/regtest/kg_gpw_2H2O_llp_new.inp | 115 +- tests/KG/regtest/nai-0.inp | 185 +- tests/KG/regtest/nai-1.inp | 151 +- tests/MC/regtest/MC_qs_moves.inp | 160 +- tests/MC/regtest/MC_volume.inp | 165 +- tests/QMMM/QS/regtest/Ar-qmmm.inp | 358 +- tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp | 242 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp | 126 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp | 193 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp | 238 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp | 226 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp | 225 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp | 236 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp | 228 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp | 238 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp | 258 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp | 302 +- tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp | 225 +- tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp | 292 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp | 265 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp | 263 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp | 226 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp | 277 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp | 265 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-10.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-11.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-12.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-13.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-14.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-15.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-2.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-3.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-4.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-5.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-6.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-7.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-8.inp | 262 +- .../QS/regtest/H2O-qmmm-gauss-14-geep-9.inp | 262 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-2.inp | 261 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-3.inp | 262 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-4.inp | 195 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-5.inp | 257 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-6.inp | 257 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-7.inp | 257 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-8.inp | 273 +- tests/QMMM/QS/regtest/H2O-qmmm-gauss-9.inp | 273 +- tests/QMMM/QS/regtest/H2O-qmmm-grid-1.inp | 251 +- tests/QMMM/QS/regtest/H2O-qmmm-grid-2.inp | 255 +- tests/QMMM/QS/regtest/H2O-qmmm-none-1.inp | 163 +- tests/QMMM/QS/regtest/crys_per_qmmm.inp | 273 +- tests/QMMM/QS/regtest/sio2-qmmm-gauss-1.inp | 734 +- tests/QMMM/QS/regtest/sio2-qmmm-gauss-2.inp | 756 +- tests/QMMM/QS/regtest/sio2-qmmm-gauss-3.inp | 717 +- tests/QS/2H2O_bsse.inp | 115 +- tests/QS/32H2O-md.inp | 315 +- tests/QS/3H2O_bsse.inp | 121 +- tests/QS/Ar.inp | 85 +- tests/QS/Ar_pao.inp | 94 +- tests/QS/C.inp | 88 +- tests/QS/CN.inp | 146 +- tests/QS/H+-bloechl.inp | 118 +- tests/QS/H2-md-conserve.inp | 107 +- tests/QS/H2-md.inp | 118 +- tests/QS/H2O-32-OT-1.inp | 293 +- tests/QS/H2O-32-OT-2.inp | 302 +- tests/QS/H2O-32.inp | 293 +- tests/QS/H2O-3x3.inp | 300 +- tests/QS/H2O-force.inp | 98 +- tests/QS/H2O-geoopt.inp | 95 +- tests/QS/H2O-md.inp | 138 +- tests/QS/H2O-meta.inp | 148 +- tests/QS/H2O.inp | 118 +- tests/QS/H2O_DB.inp | 92 +- tests/QS/H2O_MC.inp | 133 +- tests/QS/H2O_MC_2.inp | 138 +- tests/QS/H2O_tddfpt.inp | 128 +- tests/QS/NO2_lsd.inp | 98 +- tests/QS/O2.inp | 80 +- tests/QS/dim_6-31Gs_xas.inp | 153 +- tests/QS/farming.inp | 16 - tests/QS/molecular_states.inp | 90 +- tests/QS/new_input.inp | 238 +- tests/QS/phaseA.inp | 348 +- tests/QS/pyridine.inp | 160 +- tests/QS/regtest/2H2O_bsse.inp | 115 +- tests/QS/regtest/3H2O_bsse.inp | 121 +- tests/QS/regtest/Ar-10.inp | 89 +- tests/QS/regtest/Ar-11.inp | 89 +- tests/QS/regtest/Ar-12.inp | 87 +- tests/QS/regtest/Ar-13.inp | 87 +- tests/QS/regtest/Ar-14.inp | 79 +- tests/QS/regtest/Ar-15.inp | 81 +- tests/QS/regtest/Ar-16.inp | 79 +- tests/QS/regtest/Ar-17.inp | 82 +- tests/QS/regtest/Ar-18.inp | 79 +- tests/QS/regtest/Ar-19.inp | 82 +- tests/QS/regtest/Ar-2.inp | 87 +- tests/QS/regtest/Ar-20.inp | 79 +- tests/QS/regtest/Ar-21.inp | 84 +- tests/QS/regtest/Ar-3.inp | 81 +- tests/QS/regtest/Ar-4.inp | 85 +- tests/QS/regtest/Ar-5.inp | 91 +- tests/QS/regtest/Ar-6.inp | 83 +- tests/QS/regtest/Ar-7.inp | 83 +- tests/QS/regtest/Ar-8.inp | 83 +- tests/QS/regtest/Ar-9.inp | 89 +- tests/QS/regtest/Ar.inp | 85 +- tests/QS/regtest/C2H4-init.inp | 97 +- tests/QS/regtest/C2H4.inp | 144 +- tests/QS/regtest/CN.inp | 83 +- tests/QS/regtest/Cu.inp | 99 +- tests/QS/regtest/H+-bloechl.inp | 118 +- tests/QS/regtest/H+.TI.inp | 118 +- tests/QS/regtest/H+.inp | 118 +- tests/QS/regtest/H-1.inp | 120 +- tests/QS/regtest/H-2.inp | 119 +- tests/QS/regtest/H-gapw-all.inp | 100 +- tests/QS/regtest/H2-1.inp | 85 +- tests/QS/regtest/H2-2.inp | 85 +- tests/QS/regtest/H2-3.inp | 85 +- tests/QS/regtest/H2-geo-1.inp | 93 +- tests/QS/regtest/H2-geo-2.inp | 93 +- tests/QS/regtest/H2-geo-3.inp | 93 +- tests/QS/regtest/H2-geo-4.inp | 95 +- tests/QS/regtest/H2.inp | 83 +- tests/QS/regtest/H2O-10.inp | 104 +- tests/QS/regtest/H2O-2.inp | 122 +- tests/QS/regtest/H2O-3.inp | 130 +- tests/QS/regtest/H2O-4.inp | 130 +- tests/QS/regtest/H2O-5.inp | 107 +- tests/QS/regtest/H2O-6.inp | 89 +- tests/QS/regtest/H2O-7.inp | 94 +- tests/QS/regtest/H2O-8.inp | 104 +- tests/QS/regtest/H2O-9.inp | 104 +- tests/QS/regtest/H2O-MD-harris.frozen.inp | 121 +- tests/QS/regtest/H2O-MD-harris.inp | 119 +- tests/QS/regtest/H2O-OT-1.inp | 129 +- tests/QS/regtest/H2O-OT-2.inp | 130 +- tests/QS/regtest/H2O-OT-3.inp | 130 +- tests/QS/regtest/H2O-OT-4.inp | 129 +- tests/QS/regtest/H2O-OT-5.inp | 94 +- tests/QS/regtest/H2O-OT-HMC-1.inp | 140 +- tests/QS/regtest/H2O-OT-HMC-2.inp | 138 +- tests/QS/regtest/H2O-OT-LDMC-3.inp | 138 +- tests/QS/regtest/H2O-debug-1.inp | 121 +- tests/QS/regtest/H2O-debug-2.inp | 124 +- tests/QS/regtest/H2O-debug-3.inp | 124 +- tests/QS/regtest/H2O-gapw-all.inp | 116 +- tests/QS/regtest/H2O-gapw-all_new.inp | 111 +- tests/QS/regtest/H2O-gapw-gth.inp | 115 +- tests/QS/regtest/H2O-gapwxc-gth.inp | 109 +- tests/QS/regtest/H2O-geoopt.inp | 99 +- tests/QS/regtest/H2O-harris.inp | 119 +- tests/QS/regtest/H2O-langevin-1.inp | 109 +- tests/QS/regtest/H2O-langevin-2.inp | 109 +- tests/QS/regtest/H2O-meta.inp | 167 +- tests/QS/regtest/H2O-sic-ad-1.inp | 96 +- tests/QS/regtest/H2O-sic-ad-2.inp | 97 +- tests/QS/regtest/H2O-tddfpt-saop.inp | 132 +- tests/QS/regtest/H2O-tpss.inp | 110 +- tests/QS/regtest/H2O-tpss_new.inp | 90 +- tests/QS/regtest/H2O.inp | 122 +- tests/QS/regtest/H2O_tddfpt.inp | 129 +- tests/QS/regtest/H2S-gapw.inp | 99 +- tests/QS/regtest/HF_gapw_all_LB.inp | 133 +- tests/QS/regtest/He2-all-md.inp | 129 +- tests/QS/regtest/He2-all.inp | 109 +- tests/QS/regtest/He2H-.inp | 136 +- tests/QS/regtest/He2H-bloechl-md.inp | 136 +- tests/QS/regtest/He2H-bloechl.inp | 128 +- tests/QS/regtest/K2.inp | 83 +- tests/QS/regtest/N3-1.inp | 77 +- tests/QS/regtest/N3-10.inp | 99 +- tests/QS/regtest/N3-2.inp | 111 +- tests/QS/regtest/N3-3.inp | 115 +- tests/QS/regtest/N3-4.inp | 115 +- tests/QS/regtest/N3-5.inp | 119 +- tests/QS/regtest/N3-6.inp | 119 +- tests/QS/regtest/N3-7.inp | 117 +- tests/QS/regtest/N3-8.inp | 91 +- tests/QS/regtest/N3-9.inp | 95 +- tests/QS/regtest/NO2_lsd.inp | 91 +- tests/QS/regtest/OF_gapw_all_lsd_LB.inp | 136 +- tests/QS/regtest/SiO2-Harris-CC.inp | 163 +- tests/QS/regtest/SiO2_aux_basis_set.inp | 142 +- tests/QS/regtest/ZrO.inp | 82 +- tests/QS/regtest/dir1/C.inp | 96 +- tests/QS/regtest/farming.inp | 18 +- tests/QS/regtest/pyridine.inp | 130 +- tests/QS/regtest/rsgrid-dist-1.inp | 102 +- tests/SE/regtest/H2O-MNDO.inp | 58 +- tests/SE/regtest/c2h4.inp | 57 +- tests/SE/regtest/ch2o.inp | 53 +- tests/SE/regtest/ch4-ot.inp | 63 +- tests/SE/regtest/ch4-restart.inp | 55 +- tests/SE/regtest/ch4.inp | 55 +- tests/SE/regtest/h2o.inp | 51 +- tests/SE/regtest/h2o_lsd-ot.inp | 66 +- tests/SE/regtest/h2o_lsd.inp | 56 +- tests/SE/regtest/h2op.inp | 56 +- tests/SE/regtest/hcn.inp | 51 +- tests/SE/regtest/hf.inp | 58 +- tests/SE/regtest/nh4.inp | 62 +- tests/SE/regtest/st.inp | 79 +- 280 files changed, 75015 insertions(+), 73858 deletions(-) diff --git a/tests/Fist/C11H24.inp b/tests/Fist/C11H24.inp index f413fa28e8..f96fed6737 100644 --- a/tests/Fist/C11H24.inp +++ b/tests/Fist/C11H24.inp @@ -1,38 +1,41 @@ -&CP2K - PROGRAM FIST - PROJECT undecane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT LOW -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 0 -&END - -&TOPOLOGY - coord_file sample_pdb/C11H24.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/butane.pot -&END - PARMFILE CHM charmm.pot - -&CELL - UNIT ANGSTROM - ABC 30.0 30.0 30.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 30.0 30.0 30.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE sample_pdb/C11H24.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT undecane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 0 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/Fist/H2O-32_NPT.inp b/tests/Fist/H2O-32_NPT.inp index fb5cb297e4..aca1595daa 100644 --- a/tests/Fist/H2O-32_NPT.inp +++ b/tests/Fist/H2O-32_NPT.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 10000 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 50 - print screen 50 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 21 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 21 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10000 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/H2O-32_PME.inp b/tests/Fist/H2O-32_PME.inp index b8d8cd7f91..b5172e60c9 100644 --- a/tests/Fist/H2O-32_PME.inp +++ b/tests/Fist/H2O-32_PME.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10000 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 50 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type pme - ewald_param .5 11 1e-6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE pme + ALPHA .5 + NS_MAX 11 + EPSILON 1e-6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10000 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/H2O-32_SPME.inp b/tests/Fist/H2O-32_SPME.inp index c16446424c..c85d76479f 100644 --- a/tests/Fist/H2O-32_SPME.inp +++ b/tests/Fist/H2O-32_SPME.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10000 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 50 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 21 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 21 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10000 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/H2O-32_ewald.inp b/tests/Fist/H2O-32_ewald.inp index 833cf946f5..72a27b2b5c 100644 --- a/tests/Fist/H2O-32_ewald.inp +++ b/tests/Fist/H2O-32_ewald.inp @@ -1,160 +1,187 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10000 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 50 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 1e-30 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10000 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/JAC.inp b/tests/Fist/JAC.inp index ae6072bf5c..d7f4b35881 100644 --- a/tests/Fist/JAC.inp +++ b/tests/Fist/JAC.inp @@ -1,49 +1,47 @@ -&CP2K - PROGRAM FIST - PROJECT dhfr - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - RUN_TYPE debug - -&PRINT LOW - DISTRIBUTION -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 50 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 100 - print screen 1 -&END - -&TOPOLOGY - PARA_RES - COORDINATE PDB - COORD_FILE sample_pdb/5dhfr_cube.pdb - CONNECTIVITY PSF - CONN_FILE 5dhfr_cube.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .4 27 4 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/par_all27_prot_lipid.inp - RCUT_NB 9.0 -&END - PARMFILE CHM par_all22_prot.inp - -&CELL - UNIT ANGSTROM - ABC 62.23 62.23 62.23 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/par_all27_prot_lipid.inp + parmtype CHM + rcut_nb 9.0 + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .4 + GMAX 27 + O_SPLINE 4 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 62.23 62.23 62.23 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE 5dhfr_cube.psf + CONNECTIVITY PSF + COORD_FILE sample_pdb/5dhfr_cube.pdb + COORDINATE PDB + PARA_RES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT dhfr + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 50 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/aala.inp b/tests/Fist/aala.inp index d36d9cfb39..0277673f2a 100644 --- a/tests/Fist/aala.inp +++ b/tests/Fist/aala.inp @@ -1,59 +1,34 @@ -&CP2K - PROGRAM FIST - PROJECT aala - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE debug -&END - RUN_TYPE md - -&PRINT LOW - KIND_INFORMATION -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME sample_pdb/aala.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .07 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/aala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END - -COORDS -C 0.766720 0.800570 13.310850 AALA -H 0.074490 -0.059740 13.187900 AALA -H 0.176010 1.741230 13.298300 AALA -H 1.282820 0.711290 14.290800 AALA -C 1.749750 0.808290 12.206310 AALA -O 1.431020 0.462450 11.074750 AALA -N 2.986030 1.207820 12.511840 AALA -H 3.225980 1.431870 13.461590 AALA -C 4.061910 1.305470 11.551440 AALA -H 3.661780 1.681600 10.618980 AALA -C 5.120840 2.298220 12.069060 AALA -H 5.513720 1.964340 13.052310 AALA -H 4.671130 3.306150 12.199480 AALA -H 5.971670 2.387970 11.362480 AALA -C 4.710580 -0.042930 11.249150 AALA -O 4.738550 -0.953610 12.079470 AALA -N 5.232670 -0.191900 10.016100 AALA -H 5.157850 0.565250 9.355760 AALA -C 5.851850 -1.407070 9.551690 AALA -H 5.389450 -2.307820 10.017540 AALA -H 6.938710 -1.404350 9.787950 AALA -H 5.734920 -1.500550 8.448120 AALA -END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/aala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .07 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE_NAME sample_pdb/aala.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT aala + RUN_TYPE debug +&END GLOBAL diff --git a/tests/Fist/al2o3.inp b/tests/Fist/al2o3.inp index 38048c9163..85fe13a81b 100644 --- a/tests/Fist/al2o3.inp +++ b/tests/Fist/al2o3.inp @@ -1,1309 +1,1333 @@ -&CP2K - PROJECT al2o3 - PROGRAM FIST - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&EWALD - units angstrom - ewald_type ewald ( pme_gauss, ewald_gauss ) - ewald_param .368 21 ( alpha, [gmax,{ns_max,epsilon}]) -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2000 - timestep: 3. time step [fs] - temperature: 298.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - nose_parameter & - length: 1 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000. fs - print files 5 - print screen 1 -&END - -&CELL - UNIT ANGSTROM - A 26.2236461476644 0.508235414971433 0.352095900341464 - B 15.3935301632910 21.2250717093132 0.339884967068496 - C 15.3881435611913 8.04313631389397 19.6199427770879 -&END - -&FORCE_FIELD - charges - AL 1.2 - O -0.8 - end - nonbonded - williams AL AL 2.518e14 10.925 20.13e5 8.5 - williams AL O 128.7e8 8.35 .005e6 8.5 - williams O O 1.136e7 2.76 2.023e6 8.5 - end -&END - -&COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 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-2.02543977075418 + O 22.7359199404192 8.38420338157538 1.99629650055938 + O 25.9348238318381 9.98438570464681 5.93777816521821 + O 28.9621280853243 11.5777487965337 9.76359925032339 + O 19.7495877042985 9.49760873062118 -5.64097860295642 + O 22.7747457646900 11.1216432485774 -1.90912109432728 + O 26.0146768219284 12.6903942989328 2.12276260737960 + O 28.9923400019182 14.3078878777305 6.09707164784333 + O 32.1142074888255 15.9816859391173 9.97054224993743 + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT al2o3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TIMESTEP 3. + TEMPERATURE 298.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/al2o3_rhombo.inp b/tests/Fist/al2o3_rhombo.inp index 87df8ef610..6a106c0171 100644 --- a/tests/Fist/al2o3_rhombo.inp +++ b/tests/Fist/al2o3_rhombo.inp @@ -1,72 +1,94 @@ -&CP2K - PROJECT al2o3_rhombo - PROGRAM FIST - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE DEBUG -&END -&EWALD - units angstrom - ewald_type ewald ( pme_gauss, ewald_gauss ) - ewald_param .368 21 ( alpha, [gmax,{ns_max,epsilon}]) -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2000 - timestep: 3. time step [fs] - temperature: 298.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - nose_parameter & - length: 1 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000. fs - print files 5 - print screen 1 -&END - -&CELL - UNIT ANGSTROM - A 5.128 0.0 0.0 - B 2.92661 4.210859 0.0 - C 2.92661 1.53001 3.92306 -&END - -&PRINT medium -&END - -&FORCE_FIELD - charges - AL 1.2 - O -0.8 - end - nonbonded - williams AL AL 2.518e14 10.925 20.13e5 4.0 - williams AL O 128.7e8 8.35 .005e6 4.0 - williams O O 1.136e7 2.76 2.023e6 4.0 - end -&END - -&COORD -AL 3.865389 2.020786 1.380917 -AL 12.606441 6.590518 4.503673 -AL 7.115831 3.720083 2.542143 -AL 9.355999 4.891220 3.342447 - O 6.345540 4.357553 0.980765 - O 5.671915 3.785567 3.703369 - O 7.199680 1.903400 2.181221 - O 7.562290 5.594175 2.942295 - O 8.235915 3.485312 4.142751 - O 8.909540 3.837469 1.741839 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &CHARGE + ATOM AL + CHARGE 1.2 + &END CHARGE + &CHARGE + ATOM O + CHARGE -0.8 + &END CHARGE + &NONBONDED + &WILLIAMS + atom AL AL + A 2.518e14 + B 10.925 + C 20.13e5 + RCUT 4.0 + &END WILLIAMS + &WILLIAMS + atom AL O + A 128.7e8 + B 8.35 + C .005e6 + RCUT 4.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 1.136e7 + B 2.76 + C 2.023e6 + RCUT 4.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .368 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + A 5.128 0.0 0.0 + B 2.92661 4.210859 0.0 + C 2.92661 1.53001 3.92306 + UNIT ANGSTROM + &END CELL + &COORD + AL 3.865389 2.020786 1.380917 + AL 12.606441 6.590518 4.503673 + AL 7.115831 3.720083 2.542143 + AL 9.355999 4.891220 3.342447 + O 6.345540 4.357553 0.980765 + O 5.671915 3.785567 3.703369 + O 7.199680 1.903400 2.181221 + O 7.562290 5.594175 2.942295 + O 8.235915 3.485312 4.142751 + O 8.909540 3.837469 1.741839 + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PRINT_LEVEL MEDIUM + PROGRAM FIST + PROJECT al2o3_rhombo + RUN_TYPE DEBUG +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2000 + TIMESTEP 3. + TEMPERATURE 298.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/argon.inp b/tests/Fist/argon.inp index 45abfe8162..ed2db8ef44 100644 --- a/tests/Fist/argon.inp +++ b/tests/Fist/argon.inp @@ -1,151 +1,153 @@ -&CP2K - PROGRAM FIST - PROJECT ar108 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 8.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 17.1580 17.158 17.158 -&END - -&COORD -Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 -Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 -Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 -Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 -Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 -Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 -Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 -Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 -Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 -Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 -Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 -Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 -Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 -Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 -Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 -Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 -Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 -Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 -Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 -Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 -Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 -Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 -Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 -Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 -Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 -Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 -Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 -Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 -Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 -Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 -Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 -Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 -Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 -Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 -Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 -Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 -Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 -Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 -Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 -Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 -Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 -Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 -Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 -Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 -Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 -Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 -Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 -Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 -Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 -Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 -Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 -Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 -Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 -Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 -Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 -Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 -Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 -Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 -Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 -Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 -Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 -Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 -Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 -Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 -Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 -Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 -Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 -Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 -Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 -Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 -Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 -Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 -Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 -Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 -Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 -Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 -Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 -Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 -Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 -Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 -Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 -Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 -Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 -Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 -Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 -Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 -Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 -Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 -Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 -Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 -Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 -Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 -Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 -Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 -Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 -Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 -Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 -Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 -Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 -Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 -Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 -Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 -Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 -Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 -Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 -Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 -Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 -Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 8.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 17.1580 17.158 17.158 + UNIT ANGSTROM + &END CELL + &COORD + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 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18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT ar108 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/argon_nph_plastic.inp b/tests/Fist/argon_nph_plastic.inp index 6983abf452..e9da40c073 100644 --- a/tests/Fist/argon_nph_plastic.inp +++ b/tests/Fist/argon_nph_plastic.inp @@ -1,23452 +1,23451 @@ -&CP2K - PROGRAM FIST - PROJECT shock_plastic - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nph_uniaxial ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 1 fs time step [fs] - temperature: 20.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints: off - Uniaxial_shock: & - timecon: 550 fs & - v_shock: 2800. & - pressure: -1030. - print files 2000 - print screen 5 -&END - -&TOPOLOGY - CONNECTIVITY OFF -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 11.66 - end -&END - -&PRINT - no_atomic_coordinates -&END - -&CELL - UNIT ANGSTROM - ABC 98.48311453318852998229 98.55603800256927661227 92.85077081194255865597 -&END - -&COORD -Ar 0 0 0 -Ar 6.56554 0 0 -Ar 13.131 0 0 -Ar 19.6966 0 0 -Ar 26.2622 0 0 -Ar 32.8277 0 0 -Ar 39.3932 0 0 -Ar 45.9588 0 0 -Ar 52.5243 0 0 -Ar 59.0899 0 0 -Ar 65.6554 0 0 -Ar 72.2209 0 0 -Ar 78.7865 0 0 -Ar 85.3521 0 0 -Ar 91.9175 0 0 -Ar 0 3.79061 0 -Ar 6.56554 3.79061 0 -Ar 13.131 3.79061 0 -Ar 19.6966 3.79061 0 -Ar 26.2622 3.79061 0 -Ar 32.8277 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52.5243 11.3719 46.4254 -Ar 59.0899 11.3719 46.4254 -Ar 65.6554 11.3719 46.4254 -Ar 72.2209 11.3719 46.4254 -Ar 78.7865 11.3719 46.4254 -Ar 85.3521 11.3719 46.4254 -Ar 91.9175 11.3719 46.4254 -Ar 0 15.1625 46.4254 -Ar 6.56554 15.1625 46.4254 -Ar 13.131 15.1625 46.4254 -Ar 19.6966 15.1625 46.4254 -Ar 26.2622 15.1625 46.4254 -Ar 32.8277 15.1625 46.4254 -Ar 39.3932 15.1625 46.4254 -Ar 45.9588 15.1625 46.4254 -Ar 52.5243 15.1625 46.4254 -Ar 59.0899 15.1625 46.4254 -Ar 65.6554 15.1625 46.4254 -Ar 72.2209 15.1625 46.4254 -Ar 78.7865 15.1625 46.4254 -Ar 85.3521 15.1625 46.4254 -Ar 91.9175 15.1625 46.4254 -Ar 0 18.9531 46.4254 -Ar 6.56554 18.9531 46.4254 -Ar 13.131 18.9531 46.4254 -Ar 19.6966 18.9531 46.4254 -Ar 26.2622 18.9531 46.4254 -Ar 32.8277 18.9531 46.4254 -Ar 39.3932 18.9531 46.4254 -Ar 45.9588 18.9531 46.4254 -Ar 52.5243 18.9531 46.4254 -Ar 59.0899 18.9531 46.4254 -Ar 65.6554 18.9531 46.4254 -Ar 72.2209 18.9531 46.4254 -Ar 78.7865 18.9531 46.4254 -Ar 85.3521 18.9531 46.4254 -Ar 91.9175 18.9531 46.4254 -Ar 0 22.7437 46.4254 -Ar 6.56554 22.7437 46.4254 -Ar 13.131 22.7437 46.4254 -Ar 19.6966 22.7437 46.4254 -Ar 26.2622 22.7437 46.4254 -Ar 32.8277 22.7437 46.4254 -Ar 39.3932 22.7437 46.4254 -Ar 45.9588 22.7437 46.4254 -Ar 52.5243 22.7437 46.4254 -Ar 59.0899 22.7437 46.4254 -Ar 65.6554 22.7437 46.4254 -Ar 72.2209 22.7437 46.4254 -Ar 78.7865 22.7437 46.4254 -Ar 85.3521 22.7437 46.4254 -Ar 91.9175 22.7437 46.4254 -Ar 0 26.5343 46.4254 -Ar 6.56554 26.5343 46.4254 -Ar 13.131 26.5343 46.4254 -Ar 19.6966 26.5343 46.4254 -Ar 26.2622 26.5343 46.4254 -Ar 32.8277 26.5343 46.4254 -Ar 39.3932 26.5343 46.4254 -Ar 45.9588 26.5343 46.4254 -Ar 52.5243 26.5343 46.4254 -Ar 59.0899 26.5343 46.4254 -Ar 65.6554 26.5343 46.4254 -Ar 72.2209 26.5343 46.4254 -Ar 78.7865 26.5343 46.4254 -Ar 85.3521 26.5343 46.4254 -Ar 91.9175 26.5343 46.4254 -Ar 0 30.3249 46.4254 -Ar 6.56554 30.3249 46.4254 -Ar 13.131 30.3249 46.4254 -Ar 19.6966 30.3249 46.4254 -Ar 26.2622 30.3249 46.4254 -Ar 32.8277 30.3249 46.4254 -Ar 39.3932 30.3249 46.4254 -Ar 45.9588 30.3249 46.4254 -Ar 52.5243 30.3249 46.4254 -Ar 59.0899 30.3249 46.4254 -Ar 65.6554 30.3249 46.4254 -Ar 72.2209 30.3249 46.4254 -Ar 78.7865 30.3249 46.4254 -Ar 85.3521 30.3249 46.4254 -Ar 91.9175 30.3249 46.4254 -Ar 0 34.1156 46.4254 -Ar 6.56554 34.1156 46.4254 -Ar 13.131 34.1156 46.4254 -Ar 19.6966 34.1156 46.4254 -Ar 26.2622 34.1156 46.4254 -Ar 32.8277 34.1156 46.4254 -Ar 39.3932 34.1156 46.4254 -Ar 45.9588 34.1156 46.4254 -Ar 52.5243 34.1156 46.4254 -Ar 59.0899 34.1156 46.4254 -Ar 65.6554 34.1156 46.4254 -Ar 72.2209 34.1156 46.4254 -Ar 78.7865 34.1156 46.4254 -Ar 85.3521 34.1156 46.4254 -Ar 91.9175 34.1156 46.4254 -Ar 0 37.9061 46.4254 -Ar 6.56554 37.9061 46.4254 -Ar 13.131 37.9061 46.4254 -Ar 19.6966 37.9061 46.4254 -Ar 26.2622 37.9061 46.4254 -Ar 32.8277 37.9061 46.4254 -Ar 39.3932 37.9061 46.4254 -Ar 45.9588 37.9061 46.4254 -Ar 52.5243 37.9061 46.4254 -Ar 59.0899 37.9061 46.4254 -Ar 65.6554 37.9061 46.4254 -Ar 72.2209 37.9061 46.4254 -Ar 78.7865 37.9061 46.4254 -Ar 85.3521 37.9061 46.4254 -Ar 91.9175 37.9061 46.4254 -Ar 0 41.6968 46.4254 -Ar 6.56554 41.6968 46.4254 -Ar 13.131 41.6968 46.4254 -Ar 19.6966 41.6968 46.4254 -Ar 26.2622 41.6968 46.4254 -Ar 32.8277 41.6968 46.4254 -Ar 39.3932 41.6968 46.4254 -Ar 45.9588 41.6968 46.4254 -Ar 52.5243 41.6968 46.4254 -Ar 59.0899 41.6968 46.4254 -Ar 65.6554 41.6968 46.4254 -Ar 72.2209 41.6968 46.4254 -Ar 78.7865 41.6968 46.4254 -Ar 85.3521 41.6968 46.4254 -Ar 91.9175 41.6968 46.4254 -Ar 0 45.4874 46.4254 -Ar 6.56554 45.4874 46.4254 -Ar 13.131 45.4874 46.4254 -Ar 19.6966 45.4874 46.4254 -Ar 26.2622 45.4874 46.4254 -Ar 32.8277 45.4874 46.4254 -Ar 39.3932 45.4874 46.4254 -Ar 45.9588 45.4874 46.4254 -Ar 52.5243 45.4874 46.4254 -Ar 59.0899 45.4874 46.4254 -Ar 65.6554 45.4874 46.4254 -Ar 72.2209 45.4874 46.4254 -Ar 78.7865 45.4874 46.4254 -Ar 85.3521 45.4874 46.4254 -Ar 91.9175 45.4874 46.4254 -Ar 0 49.278 46.4254 -Ar 6.56554 49.278 46.4254 -Ar 13.131 49.278 46.4254 -Ar 19.6966 49.278 46.4254 -Ar 26.2622 49.278 46.4254 -Ar 32.8277 49.278 46.4254 -Ar 39.3932 49.278 46.4254 -Ar 45.9588 49.278 46.4254 -Ar 52.5243 49.278 46.4254 -Ar 59.0899 49.278 46.4254 -Ar 65.6554 49.278 46.4254 -Ar 72.2209 49.278 46.4254 -Ar 78.7865 49.278 46.4254 -Ar 85.3521 49.278 46.4254 -Ar 91.9175 49.278 46.4254 -Ar 0 53.0687 46.4254 -Ar 6.56554 53.0687 46.4254 -Ar 13.131 53.0687 46.4254 -Ar 19.6966 53.0687 46.4254 -Ar 26.2622 53.0687 46.4254 -Ar 32.8277 53.0687 46.4254 -Ar 39.3932 53.0687 46.4254 -Ar 45.9588 53.0687 46.4254 -Ar 52.5243 53.0687 46.4254 -Ar 59.0899 53.0687 46.4254 -Ar 65.6554 53.0687 46.4254 -Ar 72.2209 53.0687 46.4254 -Ar 78.7865 53.0687 46.4254 -Ar 85.3521 53.0687 46.4254 -Ar 91.9175 53.0687 46.4254 -Ar 0 56.8592 46.4254 -Ar 6.56554 56.8592 46.4254 -Ar 13.131 56.8592 46.4254 -Ar 19.6966 56.8592 46.4254 -Ar 26.2622 56.8592 46.4254 -Ar 32.8277 56.8592 46.4254 -Ar 39.3932 56.8592 46.4254 -Ar 45.9588 56.8592 46.4254 -Ar 52.5243 56.8592 46.4254 -Ar 59.0899 56.8592 46.4254 -Ar 65.6554 56.8592 46.4254 -Ar 72.2209 56.8592 46.4254 -Ar 78.7865 56.8592 46.4254 -Ar 85.3521 56.8592 46.4254 -Ar 91.9175 56.8592 46.4254 -Ar 0 60.6499 46.4254 -Ar 6.56554 60.6499 46.4254 -Ar 13.131 60.6499 46.4254 -Ar 19.6966 60.6499 46.4254 -Ar 26.2622 60.6499 46.4254 -Ar 32.8277 60.6499 46.4254 -Ar 39.3932 60.6499 46.4254 -Ar 45.9588 60.6499 46.4254 -Ar 52.5243 60.6499 46.4254 -Ar 59.0899 60.6499 46.4254 -Ar 65.6554 60.6499 46.4254 -Ar 72.2209 60.6499 46.4254 -Ar 78.7865 60.6499 46.4254 -Ar 85.3521 60.6499 46.4254 -Ar 91.9175 60.6499 46.4254 -Ar 0 64.4405 46.4254 -Ar 6.56554 64.4405 46.4254 -Ar 13.131 64.4405 46.4254 -Ar 19.6966 64.4405 46.4254 -Ar 26.2622 64.4405 46.4254 -Ar 32.8277 64.4405 46.4254 -Ar 39.3932 64.4405 46.4254 -Ar 45.9588 64.4405 46.4254 -Ar 52.5243 64.4405 46.4254 -Ar 59.0899 64.4405 46.4254 -Ar 65.6554 64.4405 46.4254 -Ar 72.2209 64.4405 46.4254 -Ar 78.7865 64.4405 46.4254 -Ar 85.3521 64.4405 46.4254 -Ar 91.9175 64.4405 46.4254 -Ar 0 68.2311 46.4254 -Ar 6.56554 68.2311 46.4254 -Ar 13.131 68.2311 46.4254 -Ar 19.6966 68.2311 46.4254 -Ar 26.2622 68.2311 46.4254 -Ar 32.8277 68.2311 46.4254 -Ar 39.3932 68.2311 46.4254 -Ar 45.9588 68.2311 46.4254 -Ar 52.5243 68.2311 46.4254 -Ar 59.0899 68.2311 46.4254 -Ar 65.6554 68.2311 46.4254 -Ar 72.2209 68.2311 46.4254 -Ar 78.7865 68.2311 46.4254 -Ar 85.3521 68.2311 46.4254 -Ar 91.9175 68.2311 46.4254 -Ar 0 72.0217 46.4254 -Ar 6.56554 72.0217 46.4254 -Ar 13.131 72.0217 46.4254 -Ar 19.6966 72.0217 46.4254 -Ar 26.2622 72.0217 46.4254 -Ar 32.8277 72.0217 46.4254 -Ar 39.3932 72.0217 46.4254 -Ar 45.9588 72.0217 46.4254 -Ar 52.5243 72.0217 46.4254 -Ar 59.0899 72.0217 46.4254 -Ar 65.6554 72.0217 46.4254 -Ar 72.2209 72.0217 46.4254 -Ar 78.7865 72.0217 46.4254 -Ar 85.3521 72.0217 46.4254 -Ar 91.9175 72.0217 46.4254 -Ar 0 75.8124 46.4254 -Ar 6.56554 75.8124 46.4254 -Ar 13.131 75.8124 46.4254 -Ar 19.6966 75.8124 46.4254 -Ar 26.2622 75.8124 46.4254 -Ar 32.8277 75.8124 46.4254 -Ar 39.3932 75.8124 46.4254 -Ar 45.9588 75.8124 46.4254 -Ar 52.5243 75.8124 46.4254 -Ar 59.0899 75.8124 46.4254 -Ar 65.6554 75.8124 46.4254 -Ar 72.2209 75.8124 46.4254 -Ar 78.7865 75.8124 46.4254 -Ar 85.3521 75.8124 46.4254 -Ar 91.9175 75.8124 46.4254 -Ar 0 79.6029 46.4254 -Ar 6.56554 79.6029 46.4254 -Ar 13.131 79.6029 46.4254 -Ar 19.6966 79.6029 46.4254 -Ar 26.2622 79.6029 46.4254 -Ar 32.8277 79.6029 46.4254 -Ar 39.3932 79.6029 46.4254 -Ar 45.9588 79.6029 46.4254 -Ar 52.5243 79.6029 46.4254 -Ar 59.0899 79.6029 46.4254 -Ar 65.6554 79.6029 46.4254 -Ar 72.2209 79.6029 46.4254 -Ar 78.7865 79.6029 46.4254 -Ar 85.3521 79.6029 46.4254 -Ar 91.9175 79.6029 46.4254 -Ar 0 83.3936 46.4254 -Ar 6.56554 83.3936 46.4254 -Ar 13.131 83.3936 46.4254 -Ar 19.6966 83.3936 46.4254 -Ar 26.2622 83.3936 46.4254 -Ar 32.8277 83.3936 46.4254 -Ar 39.3932 83.3936 46.4254 -Ar 45.9588 83.3936 46.4254 -Ar 52.5243 83.3936 46.4254 -Ar 59.0899 83.3936 46.4254 -Ar 65.6554 83.3936 46.4254 -Ar 72.2209 83.3936 46.4254 -Ar 78.7865 83.3936 46.4254 -Ar 85.3521 83.3936 46.4254 -Ar 91.9175 83.3936 46.4254 -Ar 0 87.1841 46.4254 -Ar 6.56554 87.1841 46.4254 -Ar 13.131 87.1841 46.4254 -Ar 19.6966 87.1841 46.4254 -Ar 26.2622 87.1841 46.4254 -Ar 32.8277 87.1841 46.4254 -Ar 39.3932 87.1841 46.4254 -Ar 45.9588 87.1841 46.4254 -Ar 52.5243 87.1841 46.4254 -Ar 59.0899 87.1841 46.4254 -Ar 65.6554 87.1841 46.4254 -Ar 72.2209 87.1841 46.4254 -Ar 78.7865 87.1841 46.4254 -Ar 85.3521 87.1841 46.4254 -Ar 91.9175 87.1841 46.4254 -Ar 0 90.9748 46.4254 -Ar 6.56554 90.9748 46.4254 -Ar 13.131 90.9748 46.4254 -Ar 19.6966 90.9748 46.4254 -Ar 26.2622 90.9748 46.4254 -Ar 32.8277 90.9748 46.4254 -Ar 39.3932 90.9748 46.4254 -Ar 45.9588 90.9748 46.4254 -Ar 52.5243 90.9748 46.4254 -Ar 59.0899 90.9748 46.4254 -Ar 65.6554 90.9748 46.4254 -Ar 72.2209 90.9748 46.4254 -Ar 78.7865 90.9748 46.4254 -Ar 85.3521 90.9748 46.4254 -Ar 91.9175 90.9748 46.4254 -Ar 0 94.7654 46.4254 -Ar 6.56554 94.7654 46.4254 -Ar 13.131 94.7654 46.4254 -Ar 19.6966 94.7654 46.4254 -Ar 26.2622 94.7654 46.4254 -Ar 32.8277 94.7654 46.4254 -Ar 39.3932 94.7654 46.4254 -Ar 45.9588 94.7654 46.4254 -Ar 52.5243 94.7654 46.4254 -Ar 59.0899 94.7654 46.4254 -Ar 65.6554 94.7654 46.4254 -Ar 72.2209 94.7654 46.4254 -Ar 78.7865 94.7654 46.4254 -Ar 85.3521 94.7654 46.4254 -Ar 91.9175 94.7654 46.4254 -Ar 0 0 55.7105 -Ar 6.56554 0 55.7105 -Ar 13.131 0 55.7105 -Ar 19.6966 0 55.7105 -Ar 26.2622 0 55.7105 -Ar 32.8277 0 55.7105 -Ar 39.3932 0 55.7105 -Ar 45.9588 0 55.7105 -Ar 52.5243 0 55.7105 -Ar 59.0899 0 55.7105 -Ar 65.6554 0 55.7105 -Ar 72.2209 0 55.7105 -Ar 78.7865 0 55.7105 -Ar 85.3521 0 55.7105 -Ar 91.9175 0 55.7105 -Ar 0 3.79061 55.7105 -Ar 6.56554 3.79061 55.7105 -Ar 13.131 3.79061 55.7105 -Ar 19.6966 3.79061 55.7105 -Ar 26.2622 3.79061 55.7105 -Ar 32.8277 3.79061 55.7105 -Ar 39.3932 3.79061 55.7105 -Ar 45.9588 3.79061 55.7105 -Ar 52.5243 3.79061 55.7105 -Ar 59.0899 3.79061 55.7105 -Ar 65.6554 3.79061 55.7105 -Ar 72.2209 3.79061 55.7105 -Ar 78.7865 3.79061 55.7105 -Ar 85.3521 3.79061 55.7105 -Ar 91.9175 3.79061 55.7105 -Ar 0 7.58124 55.7105 -Ar 6.56554 7.58124 55.7105 -Ar 13.131 7.58124 55.7105 -Ar 19.6966 7.58124 55.7105 -Ar 26.2622 7.58124 55.7105 -Ar 32.8277 7.58124 55.7105 -Ar 39.3932 7.58124 55.7105 -Ar 45.9588 7.58124 55.7105 -Ar 52.5243 7.58124 55.7105 -Ar 59.0899 7.58124 55.7105 -Ar 65.6554 7.58124 55.7105 -Ar 72.2209 7.58124 55.7105 -Ar 78.7865 7.58124 55.7105 -Ar 85.3521 7.58124 55.7105 -Ar 91.9175 7.58124 55.7105 -Ar 0 11.3719 55.7105 -Ar 6.56554 11.3719 55.7105 -Ar 13.131 11.3719 55.7105 -Ar 19.6966 11.3719 55.7105 -Ar 26.2622 11.3719 55.7105 -Ar 32.8277 11.3719 55.7105 -Ar 39.3932 11.3719 55.7105 -Ar 45.9588 11.3719 55.7105 -Ar 52.5243 11.3719 55.7105 -Ar 59.0899 11.3719 55.7105 -Ar 65.6554 11.3719 55.7105 -Ar 72.2209 11.3719 55.7105 -Ar 78.7865 11.3719 55.7105 -Ar 85.3521 11.3719 55.7105 -Ar 91.9175 11.3719 55.7105 -Ar 0 15.1625 55.7105 -Ar 6.56554 15.1625 55.7105 -Ar 13.131 15.1625 55.7105 -Ar 19.6966 15.1625 55.7105 -Ar 26.2622 15.1625 55.7105 -Ar 32.8277 15.1625 55.7105 -Ar 39.3932 15.1625 55.7105 -Ar 45.9588 15.1625 55.7105 -Ar 52.5243 15.1625 55.7105 -Ar 59.0899 15.1625 55.7105 -Ar 65.6554 15.1625 55.7105 -Ar 72.2209 15.1625 55.7105 -Ar 78.7865 15.1625 55.7105 -Ar 85.3521 15.1625 55.7105 -Ar 91.9175 15.1625 55.7105 -Ar 0 18.9531 55.7105 -Ar 6.56554 18.9531 55.7105 -Ar 13.131 18.9531 55.7105 -Ar 19.6966 18.9531 55.7105 -Ar 26.2622 18.9531 55.7105 -Ar 32.8277 18.9531 55.7105 -Ar 39.3932 18.9531 55.7105 -Ar 45.9588 18.9531 55.7105 -Ar 52.5243 18.9531 55.7105 -Ar 59.0899 18.9531 55.7105 -Ar 65.6554 18.9531 55.7105 -Ar 72.2209 18.9531 55.7105 -Ar 78.7865 18.9531 55.7105 -Ar 85.3521 18.9531 55.7105 -Ar 91.9175 18.9531 55.7105 -Ar 0 22.7437 55.7105 -Ar 6.56554 22.7437 55.7105 -Ar 13.131 22.7437 55.7105 -Ar 19.6966 22.7437 55.7105 -Ar 26.2622 22.7437 55.7105 -Ar 32.8277 22.7437 55.7105 -Ar 39.3932 22.7437 55.7105 -Ar 45.9588 22.7437 55.7105 -Ar 52.5243 22.7437 55.7105 -Ar 59.0899 22.7437 55.7105 -Ar 65.6554 22.7437 55.7105 -Ar 72.2209 22.7437 55.7105 -Ar 78.7865 22.7437 55.7105 -Ar 85.3521 22.7437 55.7105 -Ar 91.9175 22.7437 55.7105 -Ar 0 26.5343 55.7105 -Ar 6.56554 26.5343 55.7105 -Ar 13.131 26.5343 55.7105 -Ar 19.6966 26.5343 55.7105 -Ar 26.2622 26.5343 55.7105 -Ar 32.8277 26.5343 55.7105 -Ar 39.3932 26.5343 55.7105 -Ar 45.9588 26.5343 55.7105 -Ar 52.5243 26.5343 55.7105 -Ar 59.0899 26.5343 55.7105 -Ar 65.6554 26.5343 55.7105 -Ar 72.2209 26.5343 55.7105 -Ar 78.7865 26.5343 55.7105 -Ar 85.3521 26.5343 55.7105 -Ar 91.9175 26.5343 55.7105 -Ar 0 30.3249 55.7105 -Ar 6.56554 30.3249 55.7105 -Ar 13.131 30.3249 55.7105 -Ar 19.6966 30.3249 55.7105 -Ar 26.2622 30.3249 55.7105 -Ar 32.8277 30.3249 55.7105 -Ar 39.3932 30.3249 55.7105 -Ar 45.9588 30.3249 55.7105 -Ar 52.5243 30.3249 55.7105 -Ar 59.0899 30.3249 55.7105 -Ar 65.6554 30.3249 55.7105 -Ar 72.2209 30.3249 55.7105 -Ar 78.7865 30.3249 55.7105 -Ar 85.3521 30.3249 55.7105 -Ar 91.9175 30.3249 55.7105 -Ar 0 34.1156 55.7105 -Ar 6.56554 34.1156 55.7105 -Ar 13.131 34.1156 55.7105 -Ar 19.6966 34.1156 55.7105 -Ar 26.2622 34.1156 55.7105 -Ar 32.8277 34.1156 55.7105 -Ar 39.3932 34.1156 55.7105 -Ar 45.9588 34.1156 55.7105 -Ar 52.5243 34.1156 55.7105 -Ar 59.0899 34.1156 55.7105 -Ar 65.6554 34.1156 55.7105 -Ar 72.2209 34.1156 55.7105 -Ar 78.7865 34.1156 55.7105 -Ar 85.3521 34.1156 55.7105 -Ar 91.9175 34.1156 55.7105 -Ar 0 37.9061 55.7105 -Ar 6.56554 37.9061 55.7105 -Ar 13.131 37.9061 55.7105 -Ar 19.6966 37.9061 55.7105 -Ar 26.2622 37.9061 55.7105 -Ar 32.8277 37.9061 55.7105 -Ar 39.3932 37.9061 55.7105 -Ar 45.9588 37.9061 55.7105 -Ar 52.5243 37.9061 55.7105 -Ar 59.0899 37.9061 55.7105 -Ar 65.6554 37.9061 55.7105 -Ar 72.2209 37.9061 55.7105 -Ar 78.7865 37.9061 55.7105 -Ar 85.3521 37.9061 55.7105 -Ar 91.9175 37.9061 55.7105 -Ar 0 41.6968 55.7105 -Ar 6.56554 41.6968 55.7105 -Ar 13.131 41.6968 55.7105 -Ar 19.6966 41.6968 55.7105 -Ar 26.2622 41.6968 55.7105 -Ar 32.8277 41.6968 55.7105 -Ar 39.3932 41.6968 55.7105 -Ar 45.9588 41.6968 55.7105 -Ar 52.5243 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95.2004 70.1264 46.4254 -Ar 3.28277 73.917 46.4254 -Ar 9.84831 73.917 46.4254 -Ar 16.4139 73.917 46.4254 -Ar 22.9794 73.917 46.4254 -Ar 29.5449 73.917 46.4254 -Ar 36.1105 73.917 46.4254 -Ar 42.676 73.917 46.4254 -Ar 49.2416 73.917 46.4254 -Ar 55.8071 73.917 46.4254 -Ar 62.3726 73.917 46.4254 -Ar 68.9382 73.917 46.4254 -Ar 75.5038 73.917 46.4254 -Ar 82.0692 73.917 46.4254 -Ar 88.6348 73.917 46.4254 -Ar 95.2004 73.917 46.4254 -Ar 3.28277 77.7077 46.4254 -Ar 9.84831 77.7077 46.4254 -Ar 16.4139 77.7077 46.4254 -Ar 22.9794 77.7077 46.4254 -Ar 29.5449 77.7077 46.4254 -Ar 36.1105 77.7077 46.4254 -Ar 42.676 77.7077 46.4254 -Ar 49.2416 77.7077 46.4254 -Ar 55.8071 77.7077 46.4254 -Ar 62.3726 77.7077 46.4254 -Ar 68.9382 77.7077 46.4254 -Ar 75.5038 77.7077 46.4254 -Ar 82.0692 77.7077 46.4254 -Ar 88.6348 77.7077 46.4254 -Ar 95.2004 77.7077 46.4254 -Ar 3.28277 81.4983 46.4254 -Ar 9.84831 81.4983 46.4254 -Ar 16.4139 81.4983 46.4254 -Ar 22.9794 81.4983 46.4254 -Ar 29.5449 81.4983 46.4254 -Ar 36.1105 81.4983 46.4254 -Ar 42.676 81.4983 46.4254 -Ar 49.2416 81.4983 46.4254 -Ar 55.8071 81.4983 46.4254 -Ar 62.3726 81.4983 46.4254 -Ar 68.9382 81.4983 46.4254 -Ar 75.5038 81.4983 46.4254 -Ar 82.0692 81.4983 46.4254 -Ar 88.6348 81.4983 46.4254 -Ar 95.2004 81.4983 46.4254 -Ar 3.28277 85.2889 46.4254 -Ar 9.84831 85.2889 46.4254 -Ar 16.4139 85.2889 46.4254 -Ar 22.9794 85.2889 46.4254 -Ar 29.5449 85.2889 46.4254 -Ar 36.1105 85.2889 46.4254 -Ar 42.676 85.2889 46.4254 -Ar 49.2416 85.2889 46.4254 -Ar 55.8071 85.2889 46.4254 -Ar 62.3726 85.2889 46.4254 -Ar 68.9382 85.2889 46.4254 -Ar 75.5038 85.2889 46.4254 -Ar 82.0692 85.2889 46.4254 -Ar 88.6348 85.2889 46.4254 -Ar 95.2004 85.2889 46.4254 -Ar 3.28277 89.0795 46.4254 -Ar 9.84831 89.0795 46.4254 -Ar 16.4139 89.0795 46.4254 -Ar 22.9794 89.0795 46.4254 -Ar 29.5449 89.0795 46.4254 -Ar 36.1105 89.0795 46.4254 -Ar 42.676 89.0795 46.4254 -Ar 49.2416 89.0795 46.4254 -Ar 55.8071 89.0795 46.4254 -Ar 62.3726 89.0795 46.4254 -Ar 68.9382 89.0795 46.4254 -Ar 75.5038 89.0795 46.4254 -Ar 82.0692 89.0795 46.4254 -Ar 88.6348 89.0795 46.4254 -Ar 95.2004 89.0795 46.4254 -Ar 3.28277 92.8701 46.4254 -Ar 9.84831 92.8701 46.4254 -Ar 16.4139 92.8701 46.4254 -Ar 22.9794 92.8701 46.4254 -Ar 29.5449 92.8701 46.4254 -Ar 36.1105 92.8701 46.4254 -Ar 42.676 92.8701 46.4254 -Ar 49.2416 92.8701 46.4254 -Ar 55.8071 92.8701 46.4254 -Ar 62.3726 92.8701 46.4254 -Ar 68.9382 92.8701 46.4254 -Ar 75.5038 92.8701 46.4254 -Ar 82.0692 92.8701 46.4254 -Ar 88.6348 92.8701 46.4254 -Ar 95.2004 92.8701 46.4254 -Ar 3.28277 96.6607 46.4254 -Ar 9.84831 96.6607 46.4254 -Ar 16.4139 96.6607 46.4254 -Ar 22.9794 96.6607 46.4254 -Ar 29.5449 96.6607 46.4254 -Ar 36.1105 96.6607 46.4254 -Ar 42.676 96.6607 46.4254 -Ar 49.2416 96.6607 46.4254 -Ar 55.8071 96.6607 46.4254 -Ar 62.3726 96.6607 46.4254 -Ar 68.9382 96.6607 46.4254 -Ar 75.5038 96.6607 46.4254 -Ar 82.0692 96.6607 46.4254 -Ar 88.6348 96.6607 46.4254 -Ar 95.2004 96.6607 46.4254 -Ar 3.28277 1.89531 55.7105 -Ar 9.84831 1.89531 55.7105 -Ar 16.4139 1.89531 55.7105 -Ar 22.9794 1.89531 55.7105 -Ar 29.5449 1.89531 55.7105 -Ar 36.1105 1.89531 55.7105 -Ar 42.676 1.89531 55.7105 -Ar 49.2416 1.89531 55.7105 -Ar 55.8071 1.89531 55.7105 -Ar 62.3726 1.89531 55.7105 -Ar 68.9382 1.89531 55.7105 -Ar 75.5038 1.89531 55.7105 -Ar 82.0692 1.89531 55.7105 -Ar 88.6348 1.89531 55.7105 -Ar 95.2004 1.89531 55.7105 -Ar 3.28277 5.68592 55.7105 -Ar 9.84831 5.68592 55.7105 -Ar 16.4139 5.68592 55.7105 -Ar 22.9794 5.68592 55.7105 -Ar 29.5449 5.68592 55.7105 -Ar 36.1105 5.68592 55.7105 -Ar 42.676 5.68592 55.7105 -Ar 49.2416 5.68592 55.7105 -Ar 55.8071 5.68592 55.7105 -Ar 62.3726 5.68592 55.7105 -Ar 68.9382 5.68592 55.7105 -Ar 75.5038 5.68592 55.7105 -Ar 82.0692 5.68592 55.7105 -Ar 88.6348 5.68592 55.7105 -Ar 95.2004 5.68592 55.7105 -Ar 3.28277 9.47654 55.7105 -Ar 9.84831 9.47654 55.7105 -Ar 16.4139 9.47654 55.7105 -Ar 22.9794 9.47654 55.7105 -Ar 29.5449 9.47654 55.7105 -Ar 36.1105 9.47654 55.7105 -Ar 42.676 9.47654 55.7105 -Ar 49.2416 9.47654 55.7105 -Ar 55.8071 9.47654 55.7105 -Ar 62.3726 9.47654 55.7105 -Ar 68.9382 9.47654 55.7105 -Ar 75.5038 9.47654 55.7105 -Ar 82.0692 9.47654 55.7105 -Ar 88.6348 9.47654 55.7105 -Ar 95.2004 9.47654 55.7105 -Ar 3.28277 13.2671 55.7105 -Ar 9.84831 13.2671 55.7105 -Ar 16.4139 13.2671 55.7105 -Ar 22.9794 13.2671 55.7105 -Ar 29.5449 13.2671 55.7105 -Ar 36.1105 13.2671 55.7105 -Ar 42.676 13.2671 55.7105 -Ar 49.2416 13.2671 55.7105 -Ar 55.8071 13.2671 55.7105 -Ar 62.3726 13.2671 55.7105 -Ar 68.9382 13.2671 55.7105 -Ar 75.5038 13.2671 55.7105 -Ar 82.0692 13.2671 55.7105 -Ar 88.6348 13.2671 55.7105 -Ar 95.2004 13.2671 55.7105 -Ar 3.28277 17.0578 55.7105 -Ar 9.84831 17.0578 55.7105 -Ar 16.4139 17.0578 55.7105 -Ar 22.9794 17.0578 55.7105 -Ar 29.5449 17.0578 55.7105 -Ar 36.1105 17.0578 55.7105 -Ar 42.676 17.0578 55.7105 -Ar 49.2416 17.0578 55.7105 -Ar 55.8071 17.0578 55.7105 -Ar 62.3726 17.0578 55.7105 -Ar 68.9382 17.0578 55.7105 -Ar 75.5038 17.0578 55.7105 -Ar 82.0692 17.0578 55.7105 -Ar 88.6348 17.0578 55.7105 -Ar 95.2004 17.0578 55.7105 -Ar 3.28277 20.8483 55.7105 -Ar 9.84831 20.8483 55.7105 -Ar 16.4139 20.8483 55.7105 -Ar 22.9794 20.8483 55.7105 -Ar 29.5449 20.8483 55.7105 -Ar 36.1105 20.8483 55.7105 -Ar 42.676 20.8483 55.7105 -Ar 49.2416 20.8483 55.7105 -Ar 55.8071 20.8483 55.7105 -Ar 62.3726 20.8483 55.7105 -Ar 68.9382 20.8483 55.7105 -Ar 75.5038 20.8483 55.7105 -Ar 82.0692 20.8483 55.7105 -Ar 88.6348 20.8483 55.7105 -Ar 95.2004 20.8483 55.7105 -Ar 3.28277 24.639 55.7105 -Ar 9.84831 24.639 55.7105 -Ar 16.4139 24.639 55.7105 -Ar 22.9794 24.639 55.7105 -Ar 29.5449 24.639 55.7105 -Ar 36.1105 24.639 55.7105 -Ar 42.676 24.639 55.7105 -Ar 49.2416 24.639 55.7105 -Ar 55.8071 24.639 55.7105 -Ar 62.3726 24.639 55.7105 -Ar 68.9382 24.639 55.7105 -Ar 75.5038 24.639 55.7105 -Ar 82.0692 24.639 55.7105 -Ar 88.6348 24.639 55.7105 -Ar 95.2004 24.639 55.7105 -Ar 3.28277 28.4297 55.7105 -Ar 9.84831 28.4297 55.7105 -Ar 16.4139 28.4297 55.7105 -Ar 22.9794 28.4297 55.7105 -Ar 29.5449 28.4297 55.7105 -Ar 36.1105 28.4297 55.7105 -Ar 42.676 28.4297 55.7105 -Ar 49.2416 28.4297 55.7105 -Ar 55.8071 28.4297 55.7105 -Ar 62.3726 28.4297 55.7105 -Ar 68.9382 28.4297 55.7105 -Ar 75.5038 28.4297 55.7105 -Ar 82.0692 28.4297 55.7105 -Ar 88.6348 28.4297 55.7105 -Ar 95.2004 28.4297 55.7105 -Ar 3.28277 32.2202 55.7105 -Ar 9.84831 32.2202 55.7105 -Ar 16.4139 32.2202 55.7105 -Ar 22.9794 32.2202 55.7105 -Ar 29.5449 32.2202 55.7105 -Ar 36.1105 32.2202 55.7105 -Ar 42.676 32.2202 55.7105 -Ar 49.2416 32.2202 55.7105 -Ar 55.8071 32.2202 55.7105 -Ar 62.3726 32.2202 55.7105 -Ar 68.9382 32.2202 55.7105 -Ar 75.5038 32.2202 55.7105 -Ar 82.0692 32.2202 55.7105 -Ar 88.6348 32.2202 55.7105 -Ar 95.2004 32.2202 55.7105 -Ar 3.28277 36.0109 55.7105 -Ar 9.84831 36.0109 55.7105 -Ar 16.4139 36.0109 55.7105 -Ar 22.9794 36.0109 55.7105 -Ar 29.5449 36.0109 55.7105 -Ar 36.1105 36.0109 55.7105 -Ar 42.676 36.0109 55.7105 -Ar 49.2416 36.0109 55.7105 -Ar 55.8071 36.0109 55.7105 -Ar 62.3726 36.0109 55.7105 -Ar 68.9382 36.0109 55.7105 -Ar 75.5038 36.0109 55.7105 -Ar 82.0692 36.0109 55.7105 -Ar 88.6348 36.0109 55.7105 -Ar 95.2004 36.0109 55.7105 -Ar 3.28277 39.8015 55.7105 -Ar 9.84831 39.8015 55.7105 -Ar 16.4139 39.8015 55.7105 -Ar 22.9794 39.8015 55.7105 -Ar 29.5449 39.8015 55.7105 -Ar 36.1105 39.8015 55.7105 -Ar 42.676 39.8015 55.7105 -Ar 49.2416 39.8015 55.7105 -Ar 55.8071 39.8015 55.7105 -Ar 62.3726 39.8015 55.7105 -Ar 68.9382 39.8015 55.7105 -Ar 75.5038 39.8015 55.7105 -Ar 82.0692 39.8015 55.7105 -Ar 88.6348 39.8015 55.7105 -Ar 95.2004 39.8015 55.7105 -Ar 3.28277 43.5921 55.7105 -Ar 9.84831 43.5921 55.7105 -Ar 16.4139 43.5921 55.7105 -Ar 22.9794 43.5921 55.7105 -Ar 29.5449 43.5921 55.7105 -Ar 36.1105 43.5921 55.7105 -Ar 42.676 43.5921 55.7105 -Ar 49.2416 43.5921 55.7105 -Ar 55.8071 43.5921 55.7105 -Ar 62.3726 43.5921 55.7105 -Ar 68.9382 43.5921 55.7105 -Ar 75.5038 43.5921 55.7105 -Ar 82.0692 43.5921 55.7105 -Ar 88.6348 43.5921 55.7105 -Ar 95.2004 43.5921 55.7105 -Ar 3.28277 47.3827 55.7105 -Ar 9.84831 47.3827 55.7105 -Ar 16.4139 47.3827 55.7105 -Ar 22.9794 47.3827 55.7105 -Ar 29.5449 47.3827 55.7105 -Ar 36.1105 47.3827 55.7105 -Ar 42.676 47.3827 55.7105 -Ar 49.2416 47.3827 55.7105 -Ar 55.8071 47.3827 55.7105 -Ar 62.3726 47.3827 55.7105 -Ar 68.9382 47.3827 55.7105 -Ar 75.5038 47.3827 55.7105 -Ar 82.0692 47.3827 55.7105 -Ar 88.6348 47.3827 55.7105 -Ar 95.2004 47.3827 55.7105 -Ar 3.28277 51.1734 55.7105 -Ar 9.84831 51.1734 55.7105 -Ar 16.4139 51.1734 55.7105 -Ar 22.9794 51.1734 55.7105 -Ar 29.5449 51.1734 55.7105 -Ar 36.1105 51.1734 55.7105 -Ar 42.676 51.1734 55.7105 -Ar 49.2416 51.1734 55.7105 -Ar 55.8071 51.1734 55.7105 -Ar 62.3726 51.1734 55.7105 -Ar 68.9382 51.1734 55.7105 -Ar 75.5038 51.1734 55.7105 -Ar 82.0692 51.1734 55.7105 -Ar 88.6348 51.1734 55.7105 -Ar 95.2004 51.1734 55.7105 -Ar 3.28277 54.9639 55.7105 -Ar 9.84831 54.9639 55.7105 -Ar 16.4139 54.9639 55.7105 -Ar 22.9794 54.9639 55.7105 -Ar 29.5449 54.9639 55.7105 -Ar 36.1105 54.9639 55.7105 -Ar 42.676 54.9639 55.7105 -Ar 49.2416 54.9639 55.7105 -Ar 55.8071 54.9639 55.7105 -Ar 62.3726 54.9639 55.7105 -Ar 68.9382 54.9639 55.7105 -Ar 75.5038 54.9639 55.7105 -Ar 82.0692 54.9639 55.7105 -Ar 88.6348 54.9639 55.7105 -Ar 95.2004 54.9639 55.7105 -Ar 3.28277 58.7546 55.7105 -Ar 9.84831 58.7546 55.7105 -Ar 16.4139 58.7546 55.7105 -Ar 22.9794 58.7546 55.7105 -Ar 29.5449 58.7546 55.7105 -Ar 36.1105 58.7546 55.7105 -Ar 42.676 58.7546 55.7105 -Ar 49.2416 58.7546 55.7105 -Ar 55.8071 58.7546 55.7105 -Ar 62.3726 58.7546 55.7105 -Ar 68.9382 58.7546 55.7105 -Ar 75.5038 58.7546 55.7105 -Ar 82.0692 58.7546 55.7105 -Ar 88.6348 58.7546 55.7105 -Ar 95.2004 58.7546 55.7105 -Ar 3.28277 62.5451 55.7105 -Ar 9.84831 62.5451 55.7105 -Ar 16.4139 62.5451 55.7105 -Ar 22.9794 62.5451 55.7105 -Ar 29.5449 62.5451 55.7105 -Ar 36.1105 62.5451 55.7105 -Ar 42.676 62.5451 55.7105 -Ar 49.2416 62.5451 55.7105 -Ar 55.8071 62.5451 55.7105 -Ar 62.3726 62.5451 55.7105 -Ar 68.9382 62.5451 55.7105 -Ar 75.5038 62.5451 55.7105 -Ar 82.0692 62.5451 55.7105 -Ar 88.6348 62.5451 55.7105 -Ar 95.2004 62.5451 55.7105 -Ar 3.28277 66.3358 55.7105 -Ar 9.84831 66.3358 55.7105 -Ar 16.4139 66.3358 55.7105 -Ar 22.9794 66.3358 55.7105 -Ar 29.5449 66.3358 55.7105 -Ar 36.1105 66.3358 55.7105 -Ar 42.676 66.3358 55.7105 -Ar 49.2416 66.3358 55.7105 -Ar 55.8071 66.3358 55.7105 -Ar 62.3726 66.3358 55.7105 -Ar 68.9382 66.3358 55.7105 -Ar 75.5038 66.3358 55.7105 -Ar 82.0692 66.3358 55.7105 -Ar 88.6348 66.3358 55.7105 -Ar 95.2004 66.3358 55.7105 -Ar 3.28277 70.1264 55.7105 -Ar 9.84831 70.1264 55.7105 -Ar 16.4139 70.1264 55.7105 -Ar 22.9794 70.1264 55.7105 -Ar 29.5449 70.1264 55.7105 -Ar 36.1105 70.1264 55.7105 -Ar 42.676 70.1264 55.7105 -Ar 49.2416 70.1264 55.7105 -Ar 55.8071 70.1264 55.7105 -Ar 62.3726 70.1264 55.7105 -Ar 68.9382 70.1264 55.7105 -Ar 75.5038 70.1264 55.7105 -Ar 82.0692 70.1264 55.7105 -Ar 88.6348 70.1264 55.7105 -Ar 95.2004 70.1264 55.7105 -Ar 3.28277 73.917 55.7105 -Ar 9.84831 73.917 55.7105 -Ar 16.4139 73.917 55.7105 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3.09502 -Ar 84.2575 9.47654 3.09502 -Ar 90.8231 9.47654 3.09502 -Ar 97.3887 9.47654 3.09502 -Ar 5.47128 13.2671 3.09502 -Ar 12.0368 13.2671 3.09502 -Ar 18.6024 13.2671 3.09502 -Ar 25.1679 13.2671 3.09502 -Ar 31.7334 13.2671 3.09502 -Ar 38.299 13.2671 3.09502 -Ar 44.8645 13.2671 3.09502 -Ar 51.43 13.2671 3.09502 -Ar 57.9956 13.2671 3.09502 -Ar 64.5611 13.2671 3.09502 -Ar 71.1265 13.2671 3.09502 -Ar 77.692 13.2671 3.09502 -Ar 84.2575 13.2671 3.09502 -Ar 90.8231 13.2671 3.09502 -Ar 97.3887 13.2671 3.09502 -Ar 5.47128 17.0578 3.09502 -Ar 12.0368 17.0578 3.09502 -Ar 18.6024 17.0578 3.09502 -Ar 25.1679 17.0578 3.09502 -Ar 31.7334 17.0578 3.09502 -Ar 38.299 17.0578 3.09502 -Ar 44.8645 17.0578 3.09502 -Ar 51.43 17.0578 3.09502 -Ar 57.9956 17.0578 3.09502 -Ar 64.5611 17.0578 3.09502 -Ar 71.1265 17.0578 3.09502 -Ar 77.692 17.0578 3.09502 -Ar 84.2575 17.0578 3.09502 -Ar 90.8231 17.0578 3.09502 -Ar 97.3887 17.0578 3.09502 -Ar 5.47128 20.8483 3.09502 -Ar 12.0368 20.8483 3.09502 -Ar 18.6024 20.8483 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64.5611 28.4297 3.09502 -Ar 71.1265 28.4297 3.09502 -Ar 77.692 28.4297 3.09502 -Ar 84.2575 28.4297 3.09502 -Ar 90.8231 28.4297 3.09502 -Ar 97.3887 28.4297 3.09502 -Ar 5.47128 32.2202 3.09502 -Ar 12.0368 32.2202 3.09502 -Ar 18.6024 32.2202 3.09502 -Ar 25.1679 32.2202 3.09502 -Ar 31.7334 32.2202 3.09502 -Ar 38.299 32.2202 3.09502 -Ar 44.8645 32.2202 3.09502 -Ar 51.43 32.2202 3.09502 -Ar 57.9956 32.2202 3.09502 -Ar 64.5611 32.2202 3.09502 -Ar 71.1265 32.2202 3.09502 -Ar 77.692 32.2202 3.09502 -Ar 84.2575 32.2202 3.09502 -Ar 90.8231 32.2202 3.09502 -Ar 97.3887 32.2202 3.09502 -Ar 5.47128 36.0109 3.09502 -Ar 12.0368 36.0109 3.09502 -Ar 18.6024 36.0109 3.09502 -Ar 25.1679 36.0109 3.09502 -Ar 31.7334 36.0109 3.09502 -Ar 38.299 36.0109 3.09502 -Ar 44.8645 36.0109 3.09502 -Ar 51.43 36.0109 3.09502 -Ar 57.9956 36.0109 3.09502 -Ar 64.5611 36.0109 3.09502 -Ar 71.1265 36.0109 3.09502 -Ar 77.692 36.0109 3.09502 -Ar 84.2575 36.0109 3.09502 -Ar 90.8231 36.0109 3.09502 -Ar 97.3887 36.0109 3.09502 -Ar 5.47128 39.8015 3.09502 -Ar 12.0368 39.8015 3.09502 -Ar 18.6024 39.8015 3.09502 -Ar 25.1679 39.8015 3.09502 -Ar 31.7334 39.8015 3.09502 -Ar 38.299 39.8015 3.09502 -Ar 44.8645 39.8015 3.09502 -Ar 51.43 39.8015 3.09502 -Ar 57.9956 39.8015 3.09502 -Ar 64.5611 39.8015 3.09502 -Ar 71.1265 39.8015 3.09502 -Ar 77.692 39.8015 3.09502 -Ar 84.2575 39.8015 3.09502 -Ar 90.8231 39.8015 3.09502 -Ar 97.3887 39.8015 3.09502 -Ar 5.47128 43.5921 3.09502 -Ar 12.0368 43.5921 3.09502 -Ar 18.6024 43.5921 3.09502 -Ar 25.1679 43.5921 3.09502 -Ar 31.7334 43.5921 3.09502 -Ar 38.299 43.5921 3.09502 -Ar 44.8645 43.5921 3.09502 -Ar 51.43 43.5921 3.09502 -Ar 57.9956 43.5921 3.09502 -Ar 64.5611 43.5921 3.09502 -Ar 71.1265 43.5921 3.09502 -Ar 77.692 43.5921 3.09502 -Ar 84.2575 43.5921 3.09502 -Ar 90.8231 43.5921 3.09502 -Ar 97.3887 43.5921 3.09502 -Ar 5.47128 47.3827 3.09502 -Ar 12.0368 47.3827 3.09502 -Ar 18.6024 47.3827 3.09502 -Ar 25.1679 47.3827 3.09502 -Ar 31.7334 47.3827 3.09502 -Ar 38.299 47.3827 3.09502 -Ar 44.8645 47.3827 3.09502 -Ar 51.43 47.3827 3.09502 -Ar 57.9956 47.3827 3.09502 -Ar 64.5611 47.3827 3.09502 -Ar 71.1265 47.3827 3.09502 -Ar 77.692 47.3827 3.09502 -Ar 84.2575 47.3827 3.09502 -Ar 90.8231 47.3827 3.09502 -Ar 97.3887 47.3827 3.09502 -Ar 5.47128 51.1734 3.09502 -Ar 12.0368 51.1734 3.09502 -Ar 18.6024 51.1734 3.09502 -Ar 25.1679 51.1734 3.09502 -Ar 31.7334 51.1734 3.09502 -Ar 38.299 51.1734 3.09502 -Ar 44.8645 51.1734 3.09502 -Ar 51.43 51.1734 3.09502 -Ar 57.9956 51.1734 3.09502 -Ar 64.5611 51.1734 3.09502 -Ar 71.1265 51.1734 3.09502 -Ar 77.692 51.1734 3.09502 -Ar 84.2575 51.1734 3.09502 -Ar 90.8231 51.1734 3.09502 -Ar 97.3887 51.1734 3.09502 -Ar 5.47128 54.9639 3.09502 -Ar 12.0368 54.9639 3.09502 -Ar 18.6024 54.9639 3.09502 -Ar 25.1679 54.9639 3.09502 -Ar 31.7334 54.9639 3.09502 -Ar 38.299 54.9639 3.09502 -Ar 44.8645 54.9639 3.09502 -Ar 51.43 54.9639 3.09502 -Ar 57.9956 54.9639 3.09502 -Ar 64.5611 54.9639 3.09502 -Ar 71.1265 54.9639 3.09502 -Ar 77.692 54.9639 3.09502 -Ar 84.2575 54.9639 3.09502 -Ar 90.8231 54.9639 3.09502 -Ar 97.3887 54.9639 3.09502 -Ar 5.47128 58.7546 3.09502 -Ar 12.0368 58.7546 3.09502 -Ar 18.6024 58.7546 3.09502 -Ar 25.1679 58.7546 3.09502 -Ar 31.7334 58.7546 3.09502 -Ar 38.299 58.7546 3.09502 -Ar 44.8645 58.7546 3.09502 -Ar 51.43 58.7546 3.09502 -Ar 57.9956 58.7546 3.09502 -Ar 64.5611 58.7546 3.09502 -Ar 71.1265 58.7546 3.09502 -Ar 77.692 58.7546 3.09502 -Ar 84.2575 58.7546 3.09502 -Ar 90.8231 58.7546 3.09502 -Ar 97.3887 58.7546 3.09502 -Ar 5.47128 62.5451 3.09502 -Ar 12.0368 62.5451 3.09502 -Ar 18.6024 62.5451 3.09502 -Ar 25.1679 62.5451 3.09502 -Ar 31.7334 62.5451 3.09502 -Ar 38.299 62.5451 3.09502 -Ar 44.8645 62.5451 3.09502 -Ar 51.43 62.5451 3.09502 -Ar 57.9956 62.5451 3.09502 -Ar 64.5611 62.5451 3.09502 -Ar 71.1265 62.5451 3.09502 -Ar 77.692 62.5451 3.09502 -Ar 84.2575 62.5451 3.09502 -Ar 90.8231 62.5451 3.09502 -Ar 97.3887 62.5451 3.09502 -Ar 5.47128 66.3358 3.09502 -Ar 12.0368 66.3358 3.09502 -Ar 18.6024 66.3358 3.09502 -Ar 25.1679 66.3358 3.09502 -Ar 31.7334 66.3358 3.09502 -Ar 38.299 66.3358 3.09502 -Ar 44.8645 66.3358 3.09502 -Ar 51.43 66.3358 3.09502 -Ar 57.9956 66.3358 3.09502 -Ar 64.5611 66.3358 3.09502 -Ar 71.1265 66.3358 3.09502 -Ar 77.692 66.3358 3.09502 -Ar 84.2575 66.3358 3.09502 -Ar 90.8231 66.3358 3.09502 -Ar 97.3887 66.3358 3.09502 -Ar 5.47128 70.1264 3.09502 -Ar 12.0368 70.1264 3.09502 -Ar 18.6024 70.1264 3.09502 -Ar 25.1679 70.1264 3.09502 -Ar 31.7334 70.1264 3.09502 -Ar 38.299 70.1264 3.09502 -Ar 44.8645 70.1264 3.09502 -Ar 51.43 70.1264 3.09502 -Ar 57.9956 70.1264 3.09502 -Ar 64.5611 70.1264 3.09502 -Ar 71.1265 70.1264 3.09502 -Ar 77.692 70.1264 3.09502 -Ar 84.2575 70.1264 3.09502 -Ar 90.8231 70.1264 3.09502 -Ar 97.3887 70.1264 3.09502 -Ar 5.47128 73.917 3.09502 -Ar 12.0368 73.917 3.09502 -Ar 18.6024 73.917 3.09502 -Ar 25.1679 73.917 3.09502 -Ar 31.7334 73.917 3.09502 -Ar 38.299 73.917 3.09502 -Ar 44.8645 73.917 3.09502 -Ar 51.43 73.917 3.09502 -Ar 57.9956 73.917 3.09502 -Ar 64.5611 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&TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT shock_plastic + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPH_UNIAXIAL + STEPS 100 + TIMESTEP 1 + TEMPERATURE 20.0 + RESTART INIT + &UNIAXIAL + V_SHOCK 2800. + PRESSURE -1030. + &END UNIAXIAL + &END MD +&END MOTION diff --git a/tests/Fist/argon_nph_uniaxial.inp b/tests/Fist/argon_nph_uniaxial.inp index 7708f64c81..8178ffe9e7 100644 --- a/tests/Fist/argon_nph_uniaxial.inp +++ b/tests/Fist/argon_nph_uniaxial.inp @@ -1,228 +1,229 @@ -&CP2K - PROGRAM FIST - PROJECT shock - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nph_uniaxial ensemble type (nve,nvt,npt_i,npt_f) - steps: 10000 total number of steps - timestep: 1. fs time step [fs] - temperature: 20.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints: off - Uniaxial_shock: & - timecon: 1000 fs & - v_shock: 2700. & - pressure: -400. - print files 100 - print screen 100 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 5.83 - end -&END - -&CELL - UNIT ANGSTROM - ABC 19.9579 19.2045 18.8165 -&END - -&COORD -Ar 0 0 0 -Ar 6.65262 0 0 -Ar 13.3053 0 0 -Ar 0 3.84089 0 -Ar 6.65262 3.84089 0 -Ar 13.3053 3.84089 0 -Ar 0 7.68179 0 -Ar 6.65262 7.68179 0 -Ar 13.3053 7.68179 0 -Ar 0 11.5227 0 -Ar 6.65262 11.5227 0 -Ar 13.3053 11.5227 0 -Ar 0 15.3636 0 -Ar 6.65262 15.3636 0 -Ar 13.3053 15.3636 0 -Ar 0 0 9.40823 -Ar 6.65262 0 9.40823 -Ar 13.3053 0 9.40823 -Ar 0 3.84089 9.40823 -Ar 6.65262 3.84089 9.40823 -Ar 13.3053 3.84089 9.40823 -Ar 0 7.68179 9.40823 -Ar 6.65262 7.68179 9.40823 -Ar 13.3053 7.68179 9.40823 -Ar 0 11.5227 9.40823 -Ar 6.65262 11.5227 9.40823 -Ar 13.3053 11.5227 9.40823 -Ar 0 15.3636 9.40823 -Ar 6.65262 15.3636 9.40823 -Ar 13.3053 15.3636 9.40823 -Ar 3.32632 1.92045 0 -Ar 9.97893 1.92045 0 -Ar 16.6315 1.92045 0 -Ar 3.32632 5.76134 0 -Ar 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5.76134 12.5443 -Ar 18.8491 5.76134 12.5443 -Ar 5.54386 9.60223 12.5443 -Ar 12.1965 9.60223 12.5443 -Ar 18.8491 9.60223 12.5443 -Ar 5.54386 13.4431 12.5443 -Ar 12.1965 13.4431 12.5443 -Ar 18.8491 13.4431 12.5443 -Ar 5.54386 17.284 12.5443 -Ar 12.1965 17.284 12.5443 -Ar 18.8491 17.284 12.5443 -Ar 1.10877 1.92045 6.27216 -Ar 7.76141 1.92045 6.27216 -Ar 14.414 1.92045 6.27216 -Ar 1.10877 5.76134 6.27216 -Ar 7.76141 5.76134 6.27216 -Ar 14.414 5.76134 6.27216 -Ar 1.10877 9.60223 6.27216 -Ar 7.76141 9.60223 6.27216 -Ar 14.414 9.60223 6.27216 -Ar 1.10877 13.4431 6.27216 -Ar 7.76141 13.4431 6.27216 -Ar 14.414 13.4431 6.27216 -Ar 1.10877 17.284 6.27216 -Ar 7.76141 17.284 6.27216 -Ar 14.414 17.284 6.27216 -Ar 1.10877 1.92045 15.6804 -Ar 7.76141 1.92045 15.6804 -Ar 14.414 1.92045 15.6804 -Ar 1.10877 5.76134 15.6804 -Ar 7.76141 5.76134 15.6804 -Ar 14.414 5.76134 15.6804 -Ar 1.10877 9.60223 15.6804 -Ar 7.76141 9.60223 15.6804 -Ar 14.414 9.60223 15.6804 -Ar 1.10877 13.4431 15.6804 -Ar 7.76141 13.4431 15.6804 -Ar 14.414 13.4431 15.6804 -Ar 1.10877 17.284 15.6804 -Ar 7.76141 17.284 15.6804 -Ar 14.414 17.284 15.6804 -Ar 4.43508 0 6.27216 -Ar 11.0877 0 6.27216 -Ar 17.7403 0 6.27216 -Ar 4.43508 3.84089 6.27216 -Ar 11.0877 3.84089 6.27216 -Ar 17.7403 3.84089 6.27216 -Ar 4.43508 7.68179 6.27216 -Ar 11.0877 7.68179 6.27216 -Ar 17.7403 7.68179 6.27216 -Ar 4.43508 11.5227 6.27216 -Ar 11.0877 11.5227 6.27216 -Ar 17.7403 11.5227 6.27216 -Ar 4.43508 15.3636 6.27216 -Ar 11.0877 15.3636 6.27216 -Ar 17.7403 15.3636 6.27216 -Ar 4.43508 0 15.6804 -Ar 11.0877 0 15.6804 -Ar 17.7403 0 15.6804 -Ar 4.43508 3.84089 15.6804 -Ar 11.0877 3.84089 15.6804 -Ar 17.7403 3.84089 15.6804 -Ar 4.43508 7.68179 15.6804 -Ar 11.0877 7.68179 15.6804 -Ar 17.7403 7.68179 15.6804 -Ar 4.43508 11.5227 15.6804 -Ar 11.0877 11.5227 15.6804 -Ar 17.7403 11.5227 15.6804 -Ar 4.43508 15.3636 15.6804 -Ar 11.0877 15.3636 15.6804 -Ar 17.7403 15.3636 15.6804 -&END - - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 5.83 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 19.9579 19.2045 18.8165 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0 0 0 + Ar 6.65262 0 0 + Ar 13.3053 0 0 + Ar 0 3.84089 0 + Ar 6.65262 3.84089 0 + Ar 13.3053 3.84089 0 + Ar 0 7.68179 0 + Ar 6.65262 7.68179 0 + Ar 13.3053 7.68179 0 + Ar 0 11.5227 0 + Ar 6.65262 11.5227 0 + Ar 13.3053 11.5227 0 + Ar 0 15.3636 0 + Ar 6.65262 15.3636 0 + Ar 13.3053 15.3636 0 + Ar 0 0 9.40823 + Ar 6.65262 0 9.40823 + Ar 13.3053 0 9.40823 + Ar 0 3.84089 9.40823 + Ar 6.65262 3.84089 9.40823 + Ar 13.3053 3.84089 9.40823 + Ar 0 7.68179 9.40823 + Ar 6.65262 7.68179 9.40823 + Ar 13.3053 7.68179 9.40823 + Ar 0 11.5227 9.40823 + Ar 6.65262 11.5227 9.40823 + Ar 13.3053 11.5227 9.40823 + Ar 0 15.3636 9.40823 + Ar 6.65262 15.3636 9.40823 + Ar 13.3053 15.3636 9.40823 + Ar 3.32632 1.92045 0 + Ar 9.97893 1.92045 0 + Ar 16.6315 1.92045 0 + Ar 3.32632 5.76134 0 + Ar 9.97893 5.76134 0 + Ar 16.6315 5.76134 0 + Ar 3.32632 9.60223 0 + Ar 9.97893 9.60223 0 + Ar 16.6315 9.60223 0 + Ar 3.32632 13.4431 0 + Ar 9.97893 13.4431 0 + Ar 16.6315 13.4431 0 + Ar 3.32632 17.284 0 + Ar 9.97893 17.284 0 + Ar 16.6315 17.284 0 + Ar 3.32632 1.92045 9.40823 + Ar 9.97893 1.92045 9.40823 + Ar 16.6315 1.92045 9.40823 + Ar 3.32632 5.76134 9.40823 + Ar 9.97893 5.76134 9.40823 + Ar 16.6315 5.76134 9.40823 + Ar 3.32632 9.60223 9.40823 + Ar 9.97893 9.60223 9.40823 + Ar 16.6315 9.60223 9.40823 + Ar 3.32632 13.4431 9.40823 + Ar 9.97893 13.4431 9.40823 + Ar 16.6315 13.4431 9.40823 + Ar 3.32632 17.284 9.40823 + Ar 9.97893 17.284 9.40823 + Ar 16.6315 17.284 9.40823 + Ar 2.21754 0 3.13606 + Ar 8.87013 0 3.13606 + Ar 15.5228 0 3.13606 + Ar 2.21754 3.84089 3.13606 + Ar 8.87013 3.84089 3.13606 + Ar 15.5228 3.84089 3.13606 + Ar 2.21754 7.68179 3.13606 + Ar 8.87013 7.68179 3.13606 + Ar 15.5228 7.68179 3.13606 + Ar 2.21754 11.5227 3.13606 + Ar 8.87013 11.5227 3.13606 + Ar 15.5228 11.5227 3.13606 + Ar 2.21754 15.3636 3.13606 + Ar 8.87013 15.3636 3.13606 + Ar 15.5228 15.3636 3.13606 + Ar 2.21754 0 12.5443 + Ar 8.87013 0 12.5443 + Ar 15.5228 0 12.5443 + Ar 2.21754 3.84089 12.5443 + Ar 8.87013 3.84089 12.5443 + Ar 15.5228 3.84089 12.5443 + Ar 2.21754 7.68179 12.5443 + Ar 8.87013 7.68179 12.5443 + Ar 15.5228 7.68179 12.5443 + Ar 2.21754 11.5227 12.5443 + Ar 8.87013 11.5227 12.5443 + Ar 15.5228 11.5227 12.5443 + Ar 2.21754 15.3636 12.5443 + Ar 8.87013 15.3636 12.5443 + Ar 15.5228 15.3636 12.5443 + Ar 5.54386 1.92045 3.13606 + Ar 12.1965 1.92045 3.13606 + Ar 18.8491 1.92045 3.13606 + Ar 5.54386 5.76134 3.13606 + Ar 12.1965 5.76134 3.13606 + Ar 18.8491 5.76134 3.13606 + Ar 5.54386 9.60223 3.13606 + Ar 12.1965 9.60223 3.13606 + Ar 18.8491 9.60223 3.13606 + Ar 5.54386 13.4431 3.13606 + Ar 12.1965 13.4431 3.13606 + Ar 18.8491 13.4431 3.13606 + Ar 5.54386 17.284 3.13606 + Ar 12.1965 17.284 3.13606 + Ar 18.8491 17.284 3.13606 + Ar 5.54386 1.92045 12.5443 + Ar 12.1965 1.92045 12.5443 + Ar 18.8491 1.92045 12.5443 + Ar 5.54386 5.76134 12.5443 + Ar 12.1965 5.76134 12.5443 + Ar 18.8491 5.76134 12.5443 + Ar 5.54386 9.60223 12.5443 + Ar 12.1965 9.60223 12.5443 + Ar 18.8491 9.60223 12.5443 + Ar 5.54386 13.4431 12.5443 + Ar 12.1965 13.4431 12.5443 + Ar 18.8491 13.4431 12.5443 + Ar 5.54386 17.284 12.5443 + Ar 12.1965 17.284 12.5443 + Ar 18.8491 17.284 12.5443 + Ar 1.10877 1.92045 6.27216 + Ar 7.76141 1.92045 6.27216 + Ar 14.414 1.92045 6.27216 + Ar 1.10877 5.76134 6.27216 + Ar 7.76141 5.76134 6.27216 + Ar 14.414 5.76134 6.27216 + Ar 1.10877 9.60223 6.27216 + Ar 7.76141 9.60223 6.27216 + Ar 14.414 9.60223 6.27216 + Ar 1.10877 13.4431 6.27216 + Ar 7.76141 13.4431 6.27216 + Ar 14.414 13.4431 6.27216 + Ar 1.10877 17.284 6.27216 + Ar 7.76141 17.284 6.27216 + Ar 14.414 17.284 6.27216 + Ar 1.10877 1.92045 15.6804 + Ar 7.76141 1.92045 15.6804 + Ar 14.414 1.92045 15.6804 + Ar 1.10877 5.76134 15.6804 + Ar 7.76141 5.76134 15.6804 + Ar 14.414 5.76134 15.6804 + Ar 1.10877 9.60223 15.6804 + Ar 7.76141 9.60223 15.6804 + Ar 14.414 9.60223 15.6804 + Ar 1.10877 13.4431 15.6804 + Ar 7.76141 13.4431 15.6804 + Ar 14.414 13.4431 15.6804 + Ar 1.10877 17.284 15.6804 + Ar 7.76141 17.284 15.6804 + Ar 14.414 17.284 15.6804 + Ar 4.43508 0 6.27216 + Ar 11.0877 0 6.27216 + Ar 17.7403 0 6.27216 + Ar 4.43508 3.84089 6.27216 + Ar 11.0877 3.84089 6.27216 + Ar 17.7403 3.84089 6.27216 + Ar 4.43508 7.68179 6.27216 + Ar 11.0877 7.68179 6.27216 + Ar 17.7403 7.68179 6.27216 + Ar 4.43508 11.5227 6.27216 + Ar 11.0877 11.5227 6.27216 + Ar 17.7403 11.5227 6.27216 + Ar 4.43508 15.3636 6.27216 + Ar 11.0877 15.3636 6.27216 + Ar 17.7403 15.3636 6.27216 + Ar 4.43508 0 15.6804 + Ar 11.0877 0 15.6804 + Ar 17.7403 0 15.6804 + Ar 4.43508 3.84089 15.6804 + Ar 11.0877 3.84089 15.6804 + Ar 17.7403 3.84089 15.6804 + Ar 4.43508 7.68179 15.6804 + Ar 11.0877 7.68179 15.6804 + Ar 17.7403 7.68179 15.6804 + Ar 4.43508 11.5227 15.6804 + Ar 11.0877 11.5227 15.6804 + Ar 17.7403 11.5227 15.6804 + Ar 4.43508 15.3636 15.6804 + Ar 11.0877 15.3636 15.6804 + Ar 17.7403 15.3636 15.6804 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT shock + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPH_UNIAXIAL + STEPS 10000 + TIMESTEP 1. + TEMPERATURE 20.0 + RESTART INIT + &UNIAXIAL + V_SHOCK 2700. + PRESSURE -400. + &END UNIAXIAL + &END MD +&END MOTION diff --git a/tests/Fist/argon_npt.inp b/tests/Fist/argon_npt.inp index 3414ebc8ab..a49bc9a711 100644 --- a/tests/Fist/argon_npt.inp +++ b/tests/Fist/argon_npt.inp @@ -1,162 +1,164 @@ -&CP2K - PROGRAM FIST - PROJECT ar108 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 10000 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 100 - print screen 100 -&END - -&PRINT low -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 8.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 17.1580 17.158 17.158 -&END - -&COORD -Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 -Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 -Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 -Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 -Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 -Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 -Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 -Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 -Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 -Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 -Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 -Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 -Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 -Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 -Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 -Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 -Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 -Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 -Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 -Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 -Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 -Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 -Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 -Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 -Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 -Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 -Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 -Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 -Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 -Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 -Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 -Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 -Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 -Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 -Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 -Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 -Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 -Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 -Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 -Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 -Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 -Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 -Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 -Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 -Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 -Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 -Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 -Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 -Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 -Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 -Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 -Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 -Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 -Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 -Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 -Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 -Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 -Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 -Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 -Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 -Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 -Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 -Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 -Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 -Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 -Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 -Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 -Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 -Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 -Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 -Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 -Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 -Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 -Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 -Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 -Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 -Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 -Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 -Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 -Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 -Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 -Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 -Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 -Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 -Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 -Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 -Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 -Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 -Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 -Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 -Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 -Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 -Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 -Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 -Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 -Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 -Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 -Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 -Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 -Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 -Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 -Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 -Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 -Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 -Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 -Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 -Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 -Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 8.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 17.1580 17.158 17.158 + UNIT ANGSTROM + &END CELL + &COORD + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT ar108 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10000 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/butane.inp b/tests/Fist/butane.inp index 3eebfba86e..17c12268df 100644 --- a/tests/Fist/butane.inp +++ b/tests/Fist/butane.inp @@ -1,47 +1,49 @@ -&CP2K - PROGRAM FIST - PROJECT water512 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE debug -&END - RUN_TYPE md -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file sample_pdb/butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/butane.pot -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water512 + RUN_TYPE debug +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/deca_ala.inp b/tests/Fist/deca_ala.inp index 35ee6687b8..217cfdcd8a 100644 --- a/tests/Fist/deca_ala.inp +++ b/tests/Fist/deca_ala.inp @@ -1,44 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT deca_ala - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE debug -&END - RUN_TYPE md - -&PRINT LOW -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 100 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME sample_pdb/deca_ala.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/deca_ala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/deca_ala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE_NAME sample_pdb/deca_ala.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT deca_ala + RUN_TYPE debug +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/ethene.inp b/tests/Fist/ethene.inp index 1e166bdbae..65ec2085e1 100644 --- a/tests/Fist/ethene.inp +++ b/tests/Fist/ethene.inp @@ -1,49 +1,55 @@ -&CP2K - PROGRAM FIST - PROJECT ethene - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file sample_pdb/ethene.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 23 6 -&END - -&FORCE_FIELD - PARMFILE CHM charmm.pot - CHARGES - CE2 -0.42 - HE2 0.21 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM CE2 + CHARGE -0.42 + &END CHARGE + &CHARGE + ATOM HE2 + CHARGE 0.21 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 23 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE sample_pdb/ethene.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT ethene + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/glyala_wat.inp b/tests/Fist/glyala_wat.inp index e962b4ef33..ba0ff22f08 100644 --- a/tests/Fist/glyala_wat.inp +++ b/tests/Fist/glyala_wat.inp @@ -1,44 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT glyala_wat - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE debug -&END - RUN_TYPE md - -&PRINT LOW -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 100 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME sample_pdb/glyala_wat.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/glyala_wat.pot -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/glyala_wat.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE_NAME sample_pdb/glyala_wat.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT glyala_wat + RUN_TYPE debug +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_NPT.inp b/tests/Fist/regtest/H2O-32_NPT.inp index 602746b78e..22918be43a 100644 --- a/tests/Fist/regtest/H2O-32_NPT.inp +++ b/tests/Fist/regtest/H2O-32_NPT.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 50 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_NPT_res_1.inp b/tests/Fist/regtest/H2O-32_NPT_res_1.inp index d52c12e5fc..78cfa069ca 100644 --- a/tests/Fist/regtest/H2O-32_NPT_res_1.inp +++ b/tests/Fist/regtest/H2O-32_NPT_res_1.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_NPT_res_2.inp b/tests/Fist/regtest/H2O-32_NPT_res_2.inp index 9fc9d4f678..76ba391c30 100644 --- a/tests/Fist/regtest/H2O-32_NPT_res_2.inp +++ b/tests/Fist/regtest/H2O-32_NPT_res_2.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: pos start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART POS + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_NPT_res_3.inp b/tests/Fist/regtest/H2O-32_NPT_res_3.inp index 70400ef028..98ac4cdbf7 100644 --- a/tests/Fist/regtest/H2O-32_NPT_res_3.inp +++ b/tests/Fist/regtest/H2O-32_NPT_res_3.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: posvel start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART POSVEL + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_NPT_res_4.inp b/tests/Fist/regtest/H2O-32_NPT_res_4.inp index ba1a3e9437..851d6d2881 100644 --- a/tests/Fist/regtest/H2O-32_NPT_res_4.inp +++ b/tests/Fist/regtest/H2O-32_NPT_res_4.inp @@ -1,163 +1,192 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: all start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART ALL + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_PME.inp b/tests/Fist/regtest/H2O-32_PME.inp index de7829bb12..9060d234cf 100644 --- a/tests/Fist/regtest/H2O-32_PME.inp +++ b/tests/Fist/regtest/H2O-32_PME.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type pme - ewald_param .5 11 1e-6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE pme + ALPHA .5 + NS_MAX 11 + EPSILON 1e-6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_SPME.inp b/tests/Fist/regtest/H2O-32_SPME.inp index 09d6f4d4ee..35394a4e0d 100644 --- a/tests/Fist/regtest/H2O-32_SPME.inp +++ b/tests/Fist/regtest/H2O-32_SPME.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_SPME_res_1.inp b/tests/Fist/regtest/H2O-32_SPME_res_1.inp index 1762d622c7..89d6f9ba28 100644 --- a/tests/Fist/regtest/H2O-32_SPME_res_1.inp +++ b/tests/Fist/regtest/H2O-32_SPME_res_1.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_SPME_res_2.inp b/tests/Fist/regtest/H2O-32_SPME_res_2.inp index 8f895b80d3..e4c4f3b0d7 100644 --- a/tests/Fist/regtest/H2O-32_SPME_res_2.inp +++ b/tests/Fist/regtest/H2O-32_SPME_res_2.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: pos start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART POS + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_SPME_res_3.inp b/tests/Fist/regtest/H2O-32_SPME_res_3.inp index 2277d0094b..43c116baa5 100644 --- a/tests/Fist/regtest/H2O-32_SPME_res_3.inp +++ b/tests/Fist/regtest/H2O-32_SPME_res_3.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: posvel start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART POSVEL + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_SPME_res_4.inp b/tests/Fist/regtest/H2O-32_SPME_res_4.inp index 3a7b1a7bed..ee9c9583af 100644 --- a/tests/Fist/regtest/H2O-32_SPME_res_4.inp +++ b/tests/Fist/regtest/H2O-32_SPME_res_4.inp @@ -1,160 +1,188 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: all start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 20 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART ALL + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/H2O-32_ewald.inp b/tests/Fist/regtest/H2O-32_ewald.inp index 612034a4a3..e58f53dd67 100644 --- a/tests/Fist/regtest/H2O-32_ewald.inp +++ b/tests/Fist/regtest/H2O-32_ewald.inp @@ -1,160 +1,187 @@ -&CP2K - PROGRAM Fist - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 50 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 1e-30 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Fist + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/NaCl-H2O.inp b/tests/Fist/regtest/NaCl-H2O.inp index f50c49b6cc..0525a57f17 100644 --- a/tests/Fist/regtest/NaCl-H2O.inp +++ b/tests/Fist/regtest/NaCl-H2O.inp @@ -1,48 +1,59 @@ -&CP2K - PROGRAM FIST - PROJECT MYMOL - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - temp_t: 10 - restart: init start type (init,pos,posvel) - constraints on - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - COORD_FILE ../sample_pdb/NaCl-H2O.pdb - COORDINATE PDB - CONNECTIVITY PSF - CONN_FILE NaCl-H2O.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 60 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/NaCl-H2O.pot - nonbonded - BMHFT Na+ Na+ 11.0 - BMHFT Cl- Na+ 11.0 - BMHFT Cl- Cl- 11.0 - end -&END - -&CELL - UNIT ANGSTROM - ABC 10.5375 10.5375 30.000 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/NaCl-H2O.pot + parmtype CHM + &NONBONDED + &BMHFT + atom Na+ Na+ + RCUT 11.0 + &END BMHFT + &BMHFT + atom Cl- Na+ + RCUT 11.0 + &END BMHFT + &BMHFT + atom Cl- Cl- + RCUT 11.0 + &END BMHFT + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 60 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 10.5375 10.5375 30.000 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE NaCl-H2O.psf + CONNECTIVITY PSF + COORD_FILE ../sample_pdb/NaCl-H2O.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT MYMOL + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.5 + TEMPERATURE 298 + TEMP_TOL 10 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/NaCl.inp b/tests/Fist/regtest/NaCl.inp index d17a0acdbb..c23dc47b2a 100644 --- a/tests/Fist/regtest/NaCl.inp +++ b/tests/Fist/regtest/NaCl.inp @@ -1,53 +1,68 @@ -&CP2K - PROGRAM Fist - PROJECT NaCl - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 2.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 10 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/NaCl.pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .5 40 6 -&END - -&FORCE_FIELD - charges - Na +1.000 - Cl -1.000 - end - nonbonded - BMHFT NA NA 10.0 - BMHFT NA CL 10.0 - BMHFT CL CL 10.0 - end -&END - -&CELL - UNIT ANGSTROM - ABC 22.480 22.480 22.480 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &CHARGE + ATOM Na + CHARGE +1.000 + &END CHARGE + &CHARGE + ATOM Cl + CHARGE -1.000 + &END CHARGE + &NONBONDED + &BMHFT + atom NA NA + RCUT 10.0 + &END BMHFT + &BMHFT + atom NA CL + RCUT 10.0 + &END BMHFT + &BMHFT + atom CL CL + RCUT 10.0 + &END BMHFT + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .5 + GMAX 40 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 22.480 22.480 22.480 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/NaCl.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Fist + PROJECT NaCl + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/al2o3.inp b/tests/Fist/regtest/al2o3.inp index 4fef8e431d..85211bdace 100644 --- a/tests/Fist/regtest/al2o3.inp +++ b/tests/Fist/regtest/al2o3.inp @@ -1,1313 +1,1334 @@ -&CP2K - PROJECT al2o3 - PROGRAM FIST - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&EWALD - units angstrom - ewald_type spme ( pme_gauss, ewald_gauss ) - ewald_param .368 25 6 ( alpha, [gmax,{ns_max,epsilon}]) -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&MD - ensemble: npt_f (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 3. time step [fs] - temperature: 298.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - nose_parameter & - length: 1 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000. fs - print files 1 - print screen 1 -&END - -&CELL - UNIT ANGSTROM - A 26.2236461476644 0.508235414971433 0.352095900341464 - B 15.3935301632910 21.2250717093132 0.339884967068496 - C 15.3881435611913 8.04313631389397 19.6199427770879 -&END - -&PRINT - no_atomic_coordinates -&END - -&FORCE_FIELD - charges - AL 1.2 - O -0.8 - end - nonbonded - williams AL AL 2.518e14 10.925 20.13e5 8.5 - williams AL O 128.7e8 8.35 .005e6 8.5 - williams O O 1.136e7 2.76 2.023e6 8.5 - end -&END - -&COORD - AL -18.8567449782927 -9.84653151159998 -6.72435609218356 - AL -15.9194522969308 -8.27705856544774 -2.73274193263499 - AL -12.7278506256738 -6.71785891856505 1.17410995244948 - AL -9.62675233277309 -5.09209733909407 4.98363349172688 - AL -6.57724683550403 -3.30884186179054 8.98644715075822 - AL -15.7572636476741 -5.59599757757724 -6.61298077049179 - AL -12.7408600480051 -3.93705085727587 -2.82817318798414 - AL -9.68900929875013 -2.45733796223791 1.07884789629429 - AL -6.64642818287584 -0.880734413461268 5.21149969256811 - AL -3.44028030066410 0.803608344422039 9.02295460035032 - AL -12.7793540438403 -1.39157568895529 -6.60571921804317 - AL -9.63589202563410 0.128780412642644 -2.63017166092483 - AL -6.66514177037503 1.87984662121615 1.22935473300399 - AL -3.58665988965592 3.42159310898384 5.17952295347728 - AL -0.358695376326726 5.07860079179356 9.00998158534702 - AL -9.77694667712087 2.77097438903564 -6.47899780935017 - AL -6.50319682812800 4.36909395530383 -2.58094778604565 - AL -3.63163049913835 6.03132659803368 1.21998542909763 - AL -0.462064446448078 7.57839272031221 5.13818379975200 - AL 2.64759384693808 9.26360044256153 9.10051514764514 - AL -6.63630400910596 7.09536631942721 -6.41863349867529 - AL -3.48804560272737 8.74007672449723 -2.58398489961907 - AL -0.380348122538093 10.3119607930211 1.18404637112672 - AL 2.71517557367351 11.9021249985532 5.33228049603172 - AL 5.70892848195978 13.5784607936613 9.15711237347086 - AL -13.6916928045163 -9.75078592910823 -6.75208739574750 - AL -10.5710197148808 -8.14092214234199 -2.72435681118305 - AL -7.60587456738934 -6.42194640386222 1.14331813376350 - AL -4.52948813808604 -4.96092852834580 5.03176623539416 - AL -1.37530973982536 -3.30139636392292 9.07022909889356 - AL -10.5387574679249 -5.59463036548268 -6.47779286374316 - AL -7.44438383750407 -3.88458336303317 -2.62227063487554 - AL -4.53030819386589 -2.33717877908856 1.31136756145883 - AL -1.43210021649247 -0.653504138678354 5.15402032428717 - AL 1.76003392375537 0.718074744112412 9.09034530884951 - AL -7.50775995628297 -1.26247349514084 -6.53318561710826 - AL -4.41375735547667 0.259780208351531 -2.72328342804664 - AL -1.39901300741582 1.89429398511191 1.33019883696562 - AL 1.78045858865788 3.52314250851563 5.14008197816500 - AL 4.74888018249912 5.14909492629626 9.22125316991469 - AL -4.41250588095482 2.97791984300187 -6.46755799222064 - AL -1.28137114673263 4.56781504264704 -2.55774571362517 - AL 1.72239350764846 6.10841794896976 1.22644329829380 - AL 4.86335357509316 7.80984329604204 5.21634580159613 - AL 7.89501925296789 9.33445094432541 9.25491051856208 - AL -1.44790833897537 7.30011504308242 -6.49147313295895 - AL 1.64869124079559 8.76017655525452 -2.53847161750318 - AL 4.80746437554888 10.3742258585039 1.42215109424088 - AL 7.92760319536220 12.1331077171664 5.34927786885006 - AL 10.9813232588325 13.7252899898327 9.36287029489174 - AL -8.48625912880814 -9.65675791742328 -6.53578160461756 - AL -5.34504922949086 -8.13317959475147 -2.71466014904029 - AL -2.26943486387811 -6.46460848761674 1.33538896001624 - AL 0.701558671845137 -4.83180609146109 5.23708175612279 - AL 3.88111518886098 -3.25250921444504 9.03883439666635 - AL -5.37559175230614 -5.43788466966063 -6.49228946720554 - AL -2.34580685697374 -3.84949879043826 -2.63586533012178 - AL 0.740237127828985 -2.31029484717205 1.38956232326792 - AL 3.73925391247495 -0.689168376977886 5.24710845145168 - AL 6.91128076423790 1.00704734530447 9.16253145985467 - AL -2.18242717570334 -1.33005951918982 -6.44418912786422 - AL 0.790024967179110 0.361849809672692 -2.41309954930273 - AL 3.84390596199325 1.99472441282047 1.33356600678708 - AL 6.94994663249818 3.61016640543621 5.38744066154359 - AL 9.95394753633428 5.32683903603191 9.25713462888950 - AL 0.843741950416219 2.98511091125382 -6.25686990985592 - AL 3.88443065084465 4.69376419950751 -2.36122041187160 - AL 6.97434008895110 6.33853597960306 1.42746284634823 - AL 9.99312262777554 7.95327352791701 5.35998126124119 - AL 13.1858048720883 9.35075055208385 9.15953396079636 - AL 3.94780170178608 7.29497045046477 -6.39522279787074 - AL 6.91003631167062 8.87842138725140 -2.35974277392239 - AL 10.0171963943442 10.5030027826352 1.63274735741214 - AL 13.1863710561635 12.1525933047557 5.46308319748880 - AL 16.1930866535363 13.7804975331315 9.34599704716959 - AL -3.18318005535618 -9.53650140428452 -6.48530457864604 - AL -6.258935169544433E-002 -7.92985731816279 -2.59012880960504 - AL 3.07550643679662 -6.40435301682026 1.38399168805212 - AL 5.97812258119242 -4.77764321634982 5.35188116441044 - AL 9.02999997970435 -3.16984172065015 9.23162741549511 - AL -0.203999599390623 -5.31445605633471 -6.53159225818209 - AL 2.93563284636735 -3.76189988490371 -2.47022884802085 - AL 5.97477058146006 -2.13605560253044 1.38470988886176 - AL 9.08433078788040 -0.467257693955432 5.31266498853590 - AL 12.2014045699307 1.17490563976889 9.24357526297960 - AL 3.04092684630035 -1.13185135120575 -6.40826926966693 - AL 6.02171302628201 0.521323254201167 -2.40175988415395 - AL 9.11180231922928 2.10679705339942 1.47662572712628 - AL 12.2598637024000 3.79321961435138 5.33273474895357 - AL 15.2688769641595 5.35287838304637 9.37348592707805 - AL 5.96645676768107 3.15406720302678 -6.34187331226398 - AL 9.22571115311006 4.75047376624181 -2.45671089288378 - AL 12.2267008530433 6.24491395413949 1.50759773381331 - AL 15.2429777043210 7.94202052041650 5.49375321197904 - AL 18.3162140768954 9.61426650872115 9.32649261264879 - AL 9.03746453904140 7.34128466338204 -6.31119217708046 - AL 12.2683464777634 9.00167115468364 -2.27561209459063 - AL 15.2347818548927 10.5564581187778 1.60776303269255 - AL 18.4070679818558 12.1288474762668 5.46787338551950 - AL 21.4588699071577 13.6618013025152 9.35994538850066 - AL 2.01677318430900 -9.52477165628964 -6.54786228502843 - AL 5.12462673089402 -7.87077180625063 -2.54253218123401 - AL 8.28426509957190 -6.30645885085599 1.37474953458054 - AL 11.2738364249774 -4.62677076580925 5.39153072008731 - AL 14.2697161034282 -2.98516687609473 9.26278783948074 - AL 5.13899025962829 -5.26211027723290 -6.37609043020268 - AL 8.26612265386773 -3.58025201640953 -2.43921384652431 - AL 11.2037041943006 -2.04841134546828 1.52671167757606 - AL 14.4656102447088 -0.417813923270989 5.30323106817535 - AL 17.3880646322165 1.20101173690869 9.29340012775569 - AL 8.24435422855474 -0.885124706386393 -6.37737906243557 - AL 11.2482604456748 0.625055007398072 -2.31528091278648 - AL 14.3175370912620 2.16090706584576 1.61675087055812 - AL 17.4630221864183 3.79593591147964 5.48800773624772 - AL 20.4668120444164 5.55260871158501 9.33303968105456 - AL 11.2649235644510 3.18216759414794 -6.25371414982563 - AL 14.3777081991899 4.96123498041314 -2.37687685461683 - AL 17.5204741552976 6.54196319521572 1.39689760837231 - AL 20.5240708842162 8.10825676943096 5.56556976129599 - AL 23.6055738810861 9.71568815882987 9.52913608925889 - AL 14.3490396355474 7.42436227761811 -6.33393267766421 - AL 17.4172202023037 9.20013243771331 -2.42813491638419 - AL 20.4826353822078 10.6767101212322 1.54144581228006 - AL 23.6414407611669 12.1524687991770 5.54779272370048 - AL 26.6848459506551 13.9695443336120 9.42495677182521 - AL -9.52460711075038 -4.95903907677994 -3.29435400472014 - AL -6.49568193628631 -3.45468644547827 0.496190734061470 - AL -3.51776230869867 -1.69885167935415 4.43795950848079 - AL -0.335961207400713 -0.118097962285009 8.25559801819507 - AL 2.73582967529662 1.42518042053289 12.3316941370627 - AL -6.51504136939373 -0.728114162572500 -3.29287219116354 - AL -3.44044467444396 0.805870399454007 0.663313318904731 - AL -0.321401374964893 2.45419808468930 4.47118363008710 - AL 2.72325903382968 3.96422512418567 8.44577695087403 - AL 5.82819845491078 5.63163544225666 12.3501625548462 - AL -3.25178980184636 3.54286178603750 -3.36683136956556 - AL -0.448773043090412 5.06091025796929 0.676441309959627 - AL 2.70939186566614 6.77643118149910 4.55546657749829 - AL 5.85578731106424 8.29764522338190 8.48345842153831 - AL 8.87817655068674 9.93961301536229 12.4911929626087 - AL -0.356339807984973 7.59002035157032 -3.26015164853128 - AL 2.79631348543787 9.29851109986913 0.652019904059701 - AL 5.96780585932247 10.9115396302587 4.60623181371048 - AL 8.97821669817613 12.6152950809752 8.61550269123715 - AL 11.9079607533334 14.2605382019983 12.5104002173755 - AL 2.80844045699296 11.9781764181186 -3.21656848743863 - AL 5.76703798407993 13.5612058417116 0.817631900967820 - AL 8.84482753246188 15.2374580008159 4.68612689135573 - AL 11.9984132841155 16.8295130252222 8.66114685824022 - AL 15.1287111598297 18.4641320955448 12.5142205934571 - AL -4.29437534147663 -4.95449068887870 -3.24354858731752 - AL -1.31376201684646 -3.32277912741753 0.605618929936097 - AL 1.70966985765909 -1.65867969659541 4.64045967154907 - AL 4.82079092416542 -0.123137888105956 8.48069758605845 - AL 7.95605675937303 1.55129453961075 12.3264507828181 - AL -1.22375082040949 -0.684737538245732 -3.21851031367175 - AL 1.77269476412914 0.931954050128872 0.666456646704314 - AL 4.97177928664675 2.50121100141775 4.59889697122714 - AL 7.96075225012725 4.19391022893162 8.42938755744290 - AL 11.0597685733347 5.86084354305408 12.3858246309217 - AL 1.85602628090297 3.69023839900511 -3.08171087074410 - AL 4.89780344055787 5.14738213795871 0.820788473626060 - AL 7.98888114117550 6.89119729337974 4.59068242264936 - AL 11.0957066839307 8.36476778933031 8.64454159971308 - AL 14.1488353279733 10.1389398753612 12.3868039913377 - AL 4.89462299075944 7.91008001380317 -3.11397348548128 - AL 8.01302199736778 9.42411347298266 0.781759357590788 - AL 11.0643110530813 11.1469665674076 4.84692403120239 - AL 14.1449411343203 12.6870129306479 8.63341547798043 - AL 17.2973452139931 14.1984013312248 12.6379716721475 - AL 8.05231691718829 12.0397362543629 -3.04952825598203 - AL 10.9890630804558 13.7074492477797 0.818767546708867 - AL 14.0758710829509 15.3108539539470 4.78649311145316 - AL 17.1941356433407 16.9285678605155 8.61481747912198 - AL 20.2887347052035 18.5339839856657 12.6098949691806 - AL 0.896563507663300 -4.77665252880479 -3.21603863895404 - AL 4.07042571958128 -3.21100294640479 0.622697369648429 - AL 7.12721226792657 -1.60180340881286 4.52917060917175 - AL 10.0929411340706 -5.116777461123956E-002 8.46410374927812 - AL 13.1737360459328 1.68529812569816 12.4558562505004 - AL 4.00991837206049 -0.564517453877392 -3.28905939316447 - AL 7.06119905655381 1.00873394453825 0.729609415196179 - AL 10.1669467715019 2.70599493051011 4.59667509547489 - AL 13.1363168255160 4.31803501231185 8.50924387506531 - AL 16.3113631566065 5.79511195778988 12.5980809710346 - AL 7.18476403698685 3.71748549979601 -3.05952448939316 - AL 10.1770346011892 5.19530526403483 0.759337323563938 - AL 13.1234773041127 7.01919379220546 4.64903394625878 - AL 16.2787633124782 8.54944162908517 8.59101349442954 - AL 19.2821482078669 10.1636231590508 12.5575430937477 - AL 10.1373145856972 8.01820556017568 -3.17035802563093 - AL 13.1791748530382 9.46537283838502 0.846470719745482 - AL 16.3629965732602 11.1473797058894 4.77216301313818 - AL 19.3443272281308 12.6528812532210 8.55091994846556 - AL 22.4192608875855 14.3560950066772 12.5249630593290 - AL 13.1547402880762 12.1562809574196 -2.92609234471507 - AL 16.3533460457656 13.7828369905428 0.991227454648675 - AL 19.3405271516964 15.3637907361237 4.94925781667540 - AL 22.4422568720482 17.0582766683208 8.77841884510334 - AL 25.5389603825076 18.6949294003876 12.7079706393892 - AL 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10.7798397789268 - AL -13.2163048184177 -6.97152582498000 -4.63508902604736 - AL -10.0838574731015 -5.34082453234566 -0.742362127140018 - AL -7.11364258860263 -3.62892195826423 3.17148876726261 - AL -4.01669203457252 -2.07133680694065 7.09210894214904 - AL -0.886783118297143 -0.435192976103217 10.9502926460107 - AL -10.0854379440463 -2.73476634912393 -4.65791605220145 - AL -7.00320406772278 -1.08958407720515 -0.675946917837299 - AL -4.11070905690437 0.605936948664604 3.28743141554581 - AL -0.848456305977567 2.22235001453963 7.08351768493498 - AL 2.14884773441410 3.76986505449413 11.0759810882632 - AL -6.97194275108297 1.46020278542083 -4.51681250523545 - AL -3.91746950059653 3.07223755054192 -0.703576335738168 - AL -0.881519658791945 4.68695749695490 3.18487557101250 - AL 2.16636834469869 6.29727238130188 7.28592495762522 - AL 5.17890830757334 7.99988312389724 11.0997463264637 - AL -3.98238158119632 5.88480919231946 -4.52776377544628 - AL -0.981382911255469 7.53093953074719 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TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/argon.inp b/tests/Fist/regtest/argon.inp index 45abfe8162..ed2db8ef44 100644 --- a/tests/Fist/regtest/argon.inp +++ b/tests/Fist/regtest/argon.inp @@ -1,151 +1,153 @@ -&CP2K - PROGRAM FIST - PROJECT ar108 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 8.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 17.1580 17.158 17.158 -&END - -&COORD -Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 -Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 -Ar 11.9910225119590699 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6.38411284716526772 -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 8.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 17.1580 17.158 17.158 + UNIT ANGSTROM + &END CELL + &COORD + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar 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Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar 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-22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT ar108 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/argon_nph_plastic.inp b/tests/Fist/regtest/argon_nph_plastic.inp index 0017265e43..d54326555d 100644 --- a/tests/Fist/regtest/argon_nph_plastic.inp +++ b/tests/Fist/regtest/argon_nph_plastic.inp @@ -1,123 +1,121 @@ -&CP2K - PROGRAM FIST - PROJECT shock_plastic - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nph_uniaxial ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 1 fs time step [fs] - temperature: 20.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints: off - Uniaxial_shock: & - cmass: 6876495.93450422771 & - v_shock: 2800. & - pressure: -1030. - print files 2000 - print screen 1 -&END - timecon: 550 fs & - -&TOPOLOGY - CONNECTIVITY OFF -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 11.66 - end -&END - -&PRINT - no_atomic_coordinates -&END - -&CELL - UNIT ANGSTROM - ABC 13.9057 12.9595 13.9676 -&END - -&COORD -Ar 0.0 0.0 0.0 -Ar 6.56554 0.0 0.0 -Ar 0.0 3.79061 0.0 -Ar 6.56554 3.79061 0.0 -Ar 0.0 7.58124 0.0 -Ar 6.56554 7.58124 0.0 -Ar 0.0 11.3719 0.0 -Ar 6.56554 11.3719 0.0 -Ar 0.0 0.0 9.28508 -Ar 6.56554 0.0 9.28508 -Ar 0.0 3.79061 9.28508 -Ar 6.56554 3.79061 9.28508 -Ar 0.0 7.58124 9.28508 -Ar 6.56554 7.58124 9.28508 -Ar 0.0 11.3719 9.28508 -Ar 6.56554 11.3719 9.28508 -Ar 3.28277 1.89531 0.0 -Ar 9.84831 1.89531 0.0 -Ar 3.28277 5.68592 0.0 -Ar 9.84831 5.68592 0.0 -Ar 3.28277 9.47654 0.0 -Ar 9.84831 9.47654 0.0 -Ar 3.28277 1.89531 9.28508 -Ar 9.84831 1.89531 9.28508 -Ar 3.28277 5.68592 9.28508 -Ar 9.84831 5.68592 9.28508 -Ar 3.28277 9.47654 9.28508 -Ar 9.84831 9.47654 9.28508 -Ar 2.18851 0.0 3.09502 -Ar 8.75404 0.0 3.09502 -Ar 2.18851 3.79061 3.09502 -Ar 8.75404 3.79061 3.09502 -Ar 2.18851 7.58124 3.09502 -Ar 8.75404 7.58124 3.09502 -Ar 2.18851 11.3719 3.09502 -Ar 8.75404 11.3719 3.09502 -Ar 2.18851 0.0 12.3801 -Ar 8.75404 0.0 12.3801 -Ar 2.18851 3.79061 12.3801 -Ar 8.75404 3.79061 12.3801 -Ar 2.18851 7.58124 12.3801 -Ar 8.75404 7.58124 12.3801 -Ar 2.18851 11.3719 12.3801 -Ar 8.75404 11.3719 12.3801 -Ar 5.47128 1.89531 3.09502 -Ar 12.0368 1.89531 3.09502 -Ar 5.47128 5.68592 3.09502 -Ar 12.0368 5.68592 3.09502 -Ar 5.47128 9.47654 3.09502 -Ar 12.0368 9.47654 3.09502 -Ar 5.47128 1.89531 12.3801 -Ar 12.0368 1.89531 12.3801 -Ar 5.47128 5.68592 12.3801 -Ar 12.0368 5.68592 12.3801 -Ar 5.47128 9.47654 12.3801 -Ar 12.0368 9.47654 12.3801 -Ar 1.09426 1.89531 6.19005 -Ar 7.65982 1.89531 6.19005 -Ar 1.09426 5.68592 6.19005 -Ar 7.65982 5.68592 6.19005 -Ar 1.09426 9.47654 6.19005 -Ar 7.65982 9.47654 6.19005 -Ar 4.37703 0.0 6.19005 -Ar 10.9426 0.0 6.19005 -Ar 4.37703 3.79061 6.19005 -Ar 10.9426 3.79061 6.19005 -Ar 4.37703 7.58124 6.19005 -Ar 10.9426 7.58124 6.19005 -Ar 4.37703 11.3719 6.19005 -Ar 10.9426 11.3719 6.19005 -&END - - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 11.66 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 13.9057 12.9595 13.9676 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.0 0.0 0.0 + Ar 6.56554 0.0 0.0 + Ar 0.0 3.79061 0.0 + Ar 6.56554 3.79061 0.0 + Ar 0.0 7.58124 0.0 + Ar 6.56554 7.58124 0.0 + Ar 0.0 11.3719 0.0 + Ar 6.56554 11.3719 0.0 + Ar 0.0 0.0 9.28508 + Ar 6.56554 0.0 9.28508 + Ar 0.0 3.79061 9.28508 + Ar 6.56554 3.79061 9.28508 + Ar 0.0 7.58124 9.28508 + Ar 6.56554 7.58124 9.28508 + Ar 0.0 11.3719 9.28508 + Ar 6.56554 11.3719 9.28508 + Ar 3.28277 1.89531 0.0 + Ar 9.84831 1.89531 0.0 + Ar 3.28277 5.68592 0.0 + Ar 9.84831 5.68592 0.0 + Ar 3.28277 9.47654 0.0 + Ar 9.84831 9.47654 0.0 + Ar 3.28277 1.89531 9.28508 + Ar 9.84831 1.89531 9.28508 + Ar 3.28277 5.68592 9.28508 + Ar 9.84831 5.68592 9.28508 + Ar 3.28277 9.47654 9.28508 + Ar 9.84831 9.47654 9.28508 + Ar 2.18851 0.0 3.09502 + Ar 8.75404 0.0 3.09502 + Ar 2.18851 3.79061 3.09502 + Ar 8.75404 3.79061 3.09502 + Ar 2.18851 7.58124 3.09502 + Ar 8.75404 7.58124 3.09502 + Ar 2.18851 11.3719 3.09502 + Ar 8.75404 11.3719 3.09502 + Ar 2.18851 0.0 12.3801 + Ar 8.75404 0.0 12.3801 + Ar 2.18851 3.79061 12.3801 + Ar 8.75404 3.79061 12.3801 + Ar 2.18851 7.58124 12.3801 + Ar 8.75404 7.58124 12.3801 + Ar 2.18851 11.3719 12.3801 + Ar 8.75404 11.3719 12.3801 + Ar 5.47128 1.89531 3.09502 + Ar 12.0368 1.89531 3.09502 + Ar 5.47128 5.68592 3.09502 + Ar 12.0368 5.68592 3.09502 + Ar 5.47128 9.47654 3.09502 + Ar 12.0368 9.47654 3.09502 + Ar 5.47128 1.89531 12.3801 + Ar 12.0368 1.89531 12.3801 + Ar 5.47128 5.68592 12.3801 + Ar 12.0368 5.68592 12.3801 + Ar 5.47128 9.47654 12.3801 + Ar 12.0368 9.47654 12.3801 + Ar 1.09426 1.89531 6.19005 + Ar 7.65982 1.89531 6.19005 + Ar 1.09426 5.68592 6.19005 + Ar 7.65982 5.68592 6.19005 + Ar 1.09426 9.47654 6.19005 + Ar 7.65982 9.47654 6.19005 + Ar 4.37703 0.0 6.19005 + Ar 10.9426 0.0 6.19005 + Ar 4.37703 3.79061 6.19005 + Ar 10.9426 3.79061 6.19005 + Ar 4.37703 7.58124 6.19005 + Ar 10.9426 7.58124 6.19005 + Ar 4.37703 11.3719 6.19005 + Ar 10.9426 11.3719 6.19005 + &END COORD + &TOPOLOGY + CONNECTIVITY OFF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT shock_plastic + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPH_UNIAXIAL + STEPS 10 + TIMESTEP 1 + TEMPERATURE 20.0 + RESTART INIT + &UNIAXIAL + CMASS 6876495.93450422771 + V_SHOCK 2800. + PRESSURE -1030. + &END UNIAXIAL + &END MD +&END MOTION diff --git a/tests/Fist/regtest/argon_npt.inp b/tests/Fist/regtest/argon_npt.inp index 7845918b48..6ddd6a0476 100644 --- a/tests/Fist/regtest/argon_npt.inp +++ b/tests/Fist/regtest/argon_npt.inp @@ -1,162 +1,164 @@ -&CP2K - PROGRAM FIST - PROJECT ar108 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 100 - print screen 100 -&END - -&PRINT low -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 8.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 17.1580 17.158 17.158 -&END - -&COORD -Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 -Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 -Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 -Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 -Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 -Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 -Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 -Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 -Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 -Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 -Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 -Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 -Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 -Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 -Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 -Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 -Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 -Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 -Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 -Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 -Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 -Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 -Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 -Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 -Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 -Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 -Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 -Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 -Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 -Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 -Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 -Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 -Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 -Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 -Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 -Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 -Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 -Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 -Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 -Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 -Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 -Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 -Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 -Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 -Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 -Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 -Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 -Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 -Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 -Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 -Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 -Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 -Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 -Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 -Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 -Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 -Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 -Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 -Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 -Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 -Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 -Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 -Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 -Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 -Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 -Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 -Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 -Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 -Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 -Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 -Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 -Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 -Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 -Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 -Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 -Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 -Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 -Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 -Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 -Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 -Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 -Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 -Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 -Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 -Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 -Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 -Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 -Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 -Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 -Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 -Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 -Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 -Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 -Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 -Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 -Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 -Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 -Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 -Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 -Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 -Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 -Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 -Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 -Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 -Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 -Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 -Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 -Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 8.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 17.1580 17.158 17.158 + UNIT ANGSTROM + &END CELL + &COORD + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT ar108 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 100 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/butane.inp b/tests/Fist/regtest/butane.inp index 50d05acabc..97622bf26d 100644 --- a/tests/Fist/regtest/butane.inp +++ b/tests/Fist/regtest/butane.inp @@ -1,46 +1,49 @@ -&CP2K - PROGRAM FIST - PROJECT butane - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/butane.pot -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT butane + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/cu_eam_1.inp b/tests/Fist/regtest/cu_eam_1.inp index df2d692eda..d26cc0fe2d 100644 --- a/tests/Fist/regtest/cu_eam_1.inp +++ b/tests/Fist/regtest/cu_eam_1.inp @@ -1,73 +1,75 @@ -&CP2K - PROGRAM FIST - PROJECT copper - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 10 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - EAM Cu Cu ../EAM_LIB/CU.pot - end -&END - -&CELL - UNIT ANGSTROM - ABC 7.206 7.206 7.206 -&END - -&COORD - Cu -3.602999926 -3.602999926 -3.602999926 - Cu -1.801499963 -1.801499963 -3.602999926 - Cu -1.801499963 -3.602999926 -1.801499963 - Cu -3.602999926 -1.801499963 -1.801499963 - Cu -3.602999926 -3.602999926 0.0000000000E+00 - Cu -1.801499963 -1.801499963 0.0000000000E+00 - Cu -1.801499963 -3.602999926 1.801499963 - Cu -3.602999926 -1.801499963 1.801499963 - Cu -3.602999926 0.0000000000E+00 -3.602999926 - Cu -1.801499963 1.801499963 -3.602999926 - Cu -1.801499963 0.0000000000E+00 -1.801499963 - Cu -3.602999926 1.801499963 -1.801499963 - Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 - Cu -1.801499963 1.801499963 0.0000000000E+00 - Cu -1.801499963 0.0000000000E+00 1.801499963 - Cu -3.602999926 1.801499963 1.801499963 - Cu 0.0000000000E+00 -3.602999926 -3.602999926 - Cu 1.801499963 -1.801499963 -3.602999926 - Cu 1.801499963 -3.602999926 -1.801499963 - Cu 0.0000000000E+00 -1.801499963 -1.801499963 - Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 - Cu 1.801499963 -1.801499963 0.0000000000E+00 - Cu 1.801499963 -3.602999926 1.801499963 - Cu 0.0000000000E+00 -1.801499963 1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 - Cu 1.801499963 1.801499963 -3.602999926 - Cu 1.801499963 0.0000000000E+00 -1.801499963 - Cu 0.0000000000E+00 1.801499963 -1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - Cu 1.801499963 1.801499963 0.0000000000E+00 - Cu 1.801499963 0.0000000000E+00 1.801499963 - Cu 0.0000000000E+00 1.801499963 1.801499963 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &EAM + atom Cu Cu + PARMFILE ../EAM_LIB/CU.pot + &END EAM + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 7.206 7.206 7.206 + UNIT ANGSTROM + &END CELL + &COORD + Cu -3.602999926 -3.602999926 -3.602999926 + Cu -1.801499963 -1.801499963 -3.602999926 + Cu -1.801499963 -3.602999926 -1.801499963 + Cu -3.602999926 -1.801499963 -1.801499963 + Cu -3.602999926 -3.602999926 0.0000000000E+00 + Cu -1.801499963 -1.801499963 0.0000000000E+00 + Cu -1.801499963 -3.602999926 1.801499963 + Cu -3.602999926 -1.801499963 1.801499963 + Cu -3.602999926 0.0000000000E+00 -3.602999926 + Cu -1.801499963 1.801499963 -3.602999926 + Cu -1.801499963 0.0000000000E+00 -1.801499963 + Cu -3.602999926 1.801499963 -1.801499963 + Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 + Cu -1.801499963 1.801499963 0.0000000000E+00 + Cu -1.801499963 0.0000000000E+00 1.801499963 + Cu -3.602999926 1.801499963 1.801499963 + Cu 0.0000000000E+00 -3.602999926 -3.602999926 + Cu 1.801499963 -1.801499963 -3.602999926 + Cu 1.801499963 -3.602999926 -1.801499963 + Cu 0.0000000000E+00 -1.801499963 -1.801499963 + Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 + Cu 1.801499963 -1.801499963 0.0000000000E+00 + Cu 1.801499963 -3.602999926 1.801499963 + Cu 0.0000000000E+00 -1.801499963 1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 + Cu 1.801499963 1.801499963 -3.602999926 + Cu 1.801499963 0.0000000000E+00 -1.801499963 + Cu 0.0000000000E+00 1.801499963 -1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Cu 1.801499963 1.801499963 0.0000000000E+00 + Cu 1.801499963 0.0000000000E+00 1.801499963 + Cu 0.0000000000E+00 1.801499963 1.801499963 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT copper + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/cu_eam_2.inp b/tests/Fist/regtest/cu_eam_2.inp index b1e464cdad..9e2fbb35de 100644 --- a/tests/Fist/regtest/cu_eam_2.inp +++ b/tests/Fist/regtest/cu_eam_2.inp @@ -1,73 +1,75 @@ -&CP2K - PROGRAM FIST - PROJECT copper - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 10 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - EAM Cu Cu ../EAM_LIB/CU.pot - end -&END - -&CELL - UNIT ANGSTROM - ABC 7.206 7.206 7.206 -&END - -&COORD - Cu -3.602999926 -3.602999926 -3.602999926 - Cu -1.801499963 -1.801499963 -3.602999926 - Cu -1.801499963 -3.602999926 -1.801499963 - Cu -3.602999926 -1.801499963 -1.801499963 - Cu -3.602999926 -3.602999926 0.0000000000E+00 - Cu -1.801499963 -1.801499963 0.0000000000E+00 - Cu -1.801499963 -3.602999926 1.801499963 - Cu -3.602999926 -1.801499963 1.801499963 - Cu -3.602999926 0.0000000000E+00 -3.602999926 - Cu -1.801499963 1.801499963 -3.602999926 - Cu -1.801499963 0.0000000000E+00 -1.801499963 - Cu -3.602999926 1.801499963 -1.801499963 - Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 - Cu -1.801499963 1.801499963 0.0000000000E+00 - Cu -1.801499963 0.0000000000E+00 1.801499963 - Cu -3.602999926 1.801499963 1.801499963 - Cu 0.0000000000E+00 -3.602999926 -3.602999926 - Cu 1.801499963 -1.801499963 -3.602999926 - Cu 1.801499963 -3.602999926 -1.801499963 - Cu 0.0000000000E+00 -1.801499963 -1.801499963 - Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 - Cu 1.801499963 -1.801499963 0.0000000000E+00 - Cu 1.801499963 -3.602999926 1.801499963 - Cu 0.0000000000E+00 -1.801499963 1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 - Cu 1.801499963 1.801499963 -3.602999926 - Cu 1.801499963 0.0000000000E+00 -1.801499963 - Cu 0.0000000000E+00 1.801499963 -1.801499963 - Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 - Cu 1.801499963 1.801499963 0.0000000000E+00 - Cu 1.801499963 0.0000000000E+00 1.801499963 - Cu 0.0000000000E+00 1.801499963 1.801499963 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &EAM + atom Cu Cu + PARMFILE ../EAM_LIB/CU.pot + &END EAM + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 7.206 7.206 7.206 + UNIT ANGSTROM + &END CELL + &COORD + Cu -3.602999926 -3.602999926 -3.602999926 + Cu -1.801499963 -1.801499963 -3.602999926 + Cu -1.801499963 -3.602999926 -1.801499963 + Cu -3.602999926 -1.801499963 -1.801499963 + Cu -3.602999926 -3.602999926 0.0000000000E+00 + Cu -1.801499963 -1.801499963 0.0000000000E+00 + Cu -1.801499963 -3.602999926 1.801499963 + Cu -3.602999926 -1.801499963 1.801499963 + Cu -3.602999926 0.0000000000E+00 -3.602999926 + Cu -1.801499963 1.801499963 -3.602999926 + Cu -1.801499963 0.0000000000E+00 -1.801499963 + Cu -3.602999926 1.801499963 -1.801499963 + Cu -3.602999926 0.0000000000E+00 0.0000000000E+00 + Cu -1.801499963 1.801499963 0.0000000000E+00 + Cu -1.801499963 0.0000000000E+00 1.801499963 + Cu -3.602999926 1.801499963 1.801499963 + Cu 0.0000000000E+00 -3.602999926 -3.602999926 + Cu 1.801499963 -1.801499963 -3.602999926 + Cu 1.801499963 -3.602999926 -1.801499963 + Cu 0.0000000000E+00 -1.801499963 -1.801499963 + Cu 0.0000000000E+00 -3.602999926 0.0000000000E+00 + Cu 1.801499963 -1.801499963 0.0000000000E+00 + Cu 1.801499963 -3.602999926 1.801499963 + Cu 0.0000000000E+00 -1.801499963 1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 -3.602999926 + Cu 1.801499963 1.801499963 -3.602999926 + Cu 1.801499963 0.0000000000E+00 -1.801499963 + Cu 0.0000000000E+00 1.801499963 -1.801499963 + Cu 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 + Cu 1.801499963 1.801499963 0.0000000000E+00 + Cu 1.801499963 0.0000000000E+00 1.801499963 + Cu 0.0000000000E+00 1.801499963 1.801499963 + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT copper + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/deca_ala.inp b/tests/Fist/regtest/deca_ala.inp index 9e3958040e..fe16d5af1d 100644 --- a/tests/Fist/regtest/deca_ala.inp +++ b/tests/Fist/regtest/deca_ala.inp @@ -1,43 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT deca_ala - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT LOW -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 100 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/deca_ala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/deca_ala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT deca_ala + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/deca_ala2.inp b/tests/Fist/regtest/deca_ala2.inp index 842a8243a9..3c8e524ad1 100644 --- a/tests/Fist/regtest/deca_ala2.inp +++ b/tests/Fist/regtest/deca_ala2.inp @@ -1,45 +1,45 @@ -&CP2K - PROGRAM FIST - PROJECT deca_ala2 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT LOW -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - CONNECTIVITY PSF - COORDINATE PDB - CONN_FILE deca_ala2.psf - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/deca_ala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/deca_ala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + CONN_FILE deca_ala2.psf + CONNECTIVITY PSF + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT deca_ala2 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/deca_ala2_xyz.inp b/tests/Fist/regtest/deca_ala2_xyz.inp index f44f2db4ea..47d6955b34 100644 --- a/tests/Fist/regtest/deca_ala2_xyz.inp +++ b/tests/Fist/regtest/deca_ala2_xyz.inp @@ -1,45 +1,45 @@ -&CP2K - PROGRAM FIST - PROJECT deca_ala3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT HIGH -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - CONNECTIVITY PSF - COORDINATE XYZ - CONN_FILE deca_ala2.psf - COORD_FILE_NAME deca_ala2.xyz - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/deca_ala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/deca_ala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + CONN_FILE deca_ala2.psf + CONNECTIVITY PSF + COORD_FILE_NAME deca_ala2.xyz + COORDINATE XYZ + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL HIGH + PROGRAM FIST + PROJECT deca_ala3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/deca_ala3.inp b/tests/Fist/regtest/deca_ala3.inp index 6f83b2a106..9209d55746 100644 --- a/tests/Fist/regtest/deca_ala3.inp +++ b/tests/Fist/regtest/deca_ala3.inp @@ -1,44 +1,44 @@ -&CP2K - PROGRAM FIST - PROJECT deca_ala - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT LOW -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 100 - print screen 1 -&END - -&TOPOLOGY - PARA_RES - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/deca_ala.pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .36 29 4 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/deca_ala.pot -&END - -&CELL - UNIT ANGSTROM - ABC 50.0 50.0 50.0 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/deca_ala.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .36 + GMAX 29 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 50.0 50.0 50.0 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_BETA + COORD_FILE_NAME ../sample_pdb/deca_ala.pdb + COORDINATE PDB + PARA_RES + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT deca_ala + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/ethene.inp b/tests/Fist/regtest/ethene.inp index 9caabf3b08..bdacf39eb3 100644 --- a/tests/Fist/regtest/ethene.inp +++ b/tests/Fist/regtest/ethene.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT ethene - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/ethene.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM charmm.pot - CHARGES - CE2 -0.42 - HE2 0.21 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM CE2 + CHARGE -0.42 + &END CHARGE + &CHARGE + ATOM HE2 + CHARGE 0.21 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/ethene.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT ethene + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/h2po4.inp b/tests/Fist/regtest/h2po4.inp index 6f2a85f624..9a65745505 100644 --- a/tests/Fist/regtest/h2po4.inp +++ b/tests/Fist/regtest/h2po4.inp @@ -1,46 +1,50 @@ -&CP2K - PROGRAM FIST - PROJECT res_h2po4 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 1.0 fs time step [fs] - temperature: 300 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file h2po4.pdb - coordinate pdb - connectivity PSF - CONN_FILE h2po4.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 64 6 -&END - -&FORCE_FIELD - PARMFILE CHM h2po4.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.1317 24.1317 24.1317 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile h2po4.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 64 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.1317 24.1317 24.1317 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE h2po4.psf + CONNECTIVITY PSF + COORD_FILE h2po4.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT res_h2po4 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 1.0 + TEMPERATURE 300 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/nh3_4x6.inp b/tests/Fist/regtest/nh3_4x6.inp index 991127e610..4d2c6c042e 100644 --- a/tests/Fist/regtest/nh3_4x6.inp +++ b/tests/Fist/regtest/nh3_4x6.inp @@ -1,58 +1,65 @@ -&CP2K - PROGRAM FIST - PROJECT NH3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT LOW - no_atomic_coordinates -&END - -&MD - ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 500 fs & - mts: 2 - print files 10 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/NH3.pdb - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 4 -&END - -&CONSTRAINTS - g4x6 add 1 1 2 3 4 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 -&END - -&FORCE_FIELD -RCUT_NB 6.9 -charges - NH3 -1.14 - HC 0.38 - end - PARMFILE CHM charmm.pot -&END - -&CELL - UNIT ANGSTROM - ABC 13.858 13.858 13.858 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + rcut_nb 6.9 + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM NH3 + CHARGE -1.14 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.38 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 13.858 13.858 13.858 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G4X6 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 + MOLECULE 1 + ATOMS 1 2 3 4 + &END G4X6 + &END CONSTRAINT + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/NH3.pdb + COORDINATE PDB + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT NH3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 500 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/nh3_4x6_npt.inp b/tests/Fist/regtest/nh3_4x6_npt.inp index e800d1bff1..5b9a4907dc 100644 --- a/tests/Fist/regtest/nh3_4x6_npt.inp +++ b/tests/Fist/regtest/nh3_4x6_npt.inp @@ -1,58 +1,65 @@ -&CP2K - PROGRAM FIST - PROJECT NH3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT LOW - no_atomic_coordinates -&END - -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 500 fs & - mts: 2 - print files 10 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/NH3.pdb - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 4 -&END - -&CONSTRAINTS - g4x6 add 1 1 2 3 4 1.9275 1.9275 1.9275 3.1483 3.1483 3.1483 -&END - -&FORCE_FIELD -RCUT_NB 6.9 -charges - NH3 -1.14 - HC 0.38 - end - PARMFILE CHM charmm.pot -&END - -&CELL - UNIT ANGSTROM - ABC 13.858 13.858 13.858 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + rcut_nb 6.9 + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM NH3 + CHARGE -1.14 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.38 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 13.858 13.858 13.858 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G4X6 + DISTANCES 1.9275 1.9275 1.9275 3.1483 3.1483 + MOLECULE 1 + ATOMS 1 2 3 4 + &END G4X6 + &END CONSTRAINT + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/NH3.pdb + COORDINATE PDB + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT NH3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 500 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/nh3_dist.inp b/tests/Fist/regtest/nh3_dist.inp index d115b797a6..a4be2864ca 100644 --- a/tests/Fist/regtest/nh3_dist.inp +++ b/tests/Fist/regtest/nh3_dist.inp @@ -1,63 +1,92 @@ -&CP2K - PROGRAM FIST - PROJECT NH3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT LOW - no_atomic_coordinates -&END - -&MD - ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 500 fs & - mts: 2 - print files 10 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/NH3.pdb - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 4 -&END - -&CONSTRAINTS - dist add 1 1 2 1.9275 - dist add 1 1 3 1.9275 - dist add 1 1 4 1.9275 - dist add 1 2 3 3.1483 - dist add 1 2 4 3.1483 - dist add 1 3 4 3.1483 -&END - -&FORCE_FIELD -RCUT_NB 6.9 -charges - NH3 -1.14 - HC 0.38 - end - PARMFILE CHM charmm.pot -&END - -&CELL - UNIT ANGSTROM - ABC 13.858 13.858 13.858 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + rcut_nb 6.9 + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM NH3 + CHARGE -1.14 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.38 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 13.858 13.858 13.858 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &INTERNALS + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 2 + &END DISTANCE + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 3 + &END DISTANCE + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 4 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 2 3 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 2 4 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 3 4 + &END DISTANCE + &END INTERNALS + &END CONSTRAINT + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/NH3.pdb + COORDINATE PDB + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT NH3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 500 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/nh3_dist_npt.inp b/tests/Fist/regtest/nh3_dist_npt.inp index b76b65a06b..724fe5330c 100644 --- a/tests/Fist/regtest/nh3_dist_npt.inp +++ b/tests/Fist/regtest/nh3_dist_npt.inp @@ -1,63 +1,92 @@ -&CP2K - PROGRAM FIST - PROJECT NH3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT LOW - no_atomic_coordinates -&END - -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 1 & - Yoshida: 3 & - timecon: 500 fs & - mts: 2 - print files 10 - print screen 1 -&END - -&TOPOLOGY - COORDINATE PDB - COORD_FILE_NAME ../sample_pdb/NH3.pdb - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .5 21 4 -&END - -&CONSTRAINTS - dist add 1 1 2 1.9275 - dist add 1 1 3 1.9275 - dist add 1 1 4 1.9275 - dist add 1 2 3 3.1483 - dist add 1 2 4 3.1483 - dist add 1 3 4 3.1483 -&END - -&FORCE_FIELD -RCUT_NB 6.9 -charges - NH3 -1.14 - HC 0.38 - end - PARMFILE CHM charmm.pot -&END - -&CELL - UNIT ANGSTROM - ABC 13.858 13.858 13.858 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + rcut_nb 6.9 + parmfile charmm.pot + parmtype CHM + &CHARGE + ATOM NH3 + CHARGE -1.14 + &END CHARGE + &CHARGE + ATOM HC + CHARGE 0.38 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .5 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 13.858 13.858 13.858 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &INTERNALS + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 2 + &END DISTANCE + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 3 + &END DISTANCE + &DISTANCE + DISTANCE 1.9275 + MOLECULE 1 + ATOMS 1 4 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 2 3 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 2 4 + &END DISTANCE + &DISTANCE + DISTANCE 3.1483 + MOLECULE 1 + ATOMS 3 4 + &END DISTANCE + &END INTERNALS + &END CONSTRAINT + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/NH3.pdb + COORDINATE PDB + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM FIST + PROJECT NH3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 5 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 500 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_bend.inp b/tests/Fist/regtest/pot_bend.inp index 6c039fa041..1ddce72ce3 100644 --- a/tests/Fist/regtest/pot_bend.inp +++ b/tests/Fist/regtest/pot_bend.inp @@ -1,39 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT pot_bend - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_bend.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_bend.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_bend + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_bond.inp b/tests/Fist/regtest/pot_bond.inp index 202c88ce15..cb5d454a0a 100644 --- a/tests/Fist/regtest/pot_bond.inp +++ b/tests/Fist/regtest/pot_bond.inp @@ -1,39 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT pot_bond - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_bond.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_bond.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_bond + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_onfo.inp b/tests/Fist/regtest/pot_onfo.inp index c03ad8e35e..94372904fa 100644 --- a/tests/Fist/regtest/pot_onfo.inp +++ b/tests/Fist/regtest/pot_onfo.inp @@ -1,39 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT pot_onfo - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_onfo.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_onfo.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_onfo + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_onfo_elec.inp b/tests/Fist/regtest/pot_onfo_elec.inp index 4cb9b74c50..e06a34f383 100644 --- a/tests/Fist/regtest/pot_onfo_elec.inp +++ b/tests/Fist/regtest/pot_onfo_elec.inp @@ -1,40 +1,44 @@ -&CP2K - PROGRAM FIST - PROJECT pot_onfo - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_onfo.pot - EI_SCALE 1.0 -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_onfo.pot + parmtype CHM + ei_scale14 1.0 + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_onfo + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_tor.inp b/tests/Fist/regtest/pot_tor.inp index 6ae27ae4ee..bad9ca644d 100644 --- a/tests/Fist/regtest/pot_tor.inp +++ b/tests/Fist/regtest/pot_tor.inp @@ -1,39 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT pot_tor - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_tor.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_tor.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_tor + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/pot_ub.inp b/tests/Fist/regtest/pot_ub.inp index 9db7d2f0e8..ac1de8b448 100644 --- a/tests/Fist/regtest/pot_ub.inp +++ b/tests/Fist/regtest/pot_ub.inp @@ -1,39 +1,43 @@ -&CP2K - PROGRAM FIST - PROJECT pot_ub - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/butane.pdb - coordinate pdb - CHARGE_O -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM pot_ub.pot -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile pot_ub.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CHARGE_O + COORD_FILE ../sample_pdb/butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT pot_ub + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/regtest/silicon_cluster.inp b/tests/Fist/regtest/silicon_cluster.inp index f006a59f12..dc2694452f 100644 --- a/tests/Fist/regtest/silicon_cluster.inp +++ b/tests/Fist/regtest/silicon_cluster.inp @@ -1,46 +1,83 @@ -&CP2K - PROGRAM FIST - PROJECT res_silica - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON - COORDINATE PDB - CONNECTIVITY PSF - COORD_FILE silicon_cluster.pdb - CONN_FILE silicon_cluster.psf -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - nonbonded - WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 36.0 - WILLIAMS SI H 0.0 0.0 0.0 36.0 - WILLIAMS SI SI 0.0 0.0 0.0 36.0 - WILLIAMS O H 1350000.7166855 3.24430 1450.53575 36.0 - WILLIAMS O O 16115719.1363 2.76000 2030750.05696 36.0 - WILLIAMS H H 0.0 0.0 0.0 36.0 - end -&END - -&CELL - UNIT ANGSTROM - ABC 11.24 10.80 8.40 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + atom SI O + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom SI H + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom SI SI + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom O H + A 1350000.7166855 + B 3.24430 + C 1450.53575 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom H H + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 11.24 10.80 8.40 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE silicon_cluster.psf + CONNECTIVITY PSF + COORD_FILE silicon_cluster.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM FIST + PROJECT res_silica + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/Fist/regtest/silicon_cluster_2.inp b/tests/Fist/regtest/silicon_cluster_2.inp index 2a96593fce..aaaf05f5c9 100644 --- a/tests/Fist/regtest/silicon_cluster_2.inp +++ b/tests/Fist/regtest/silicon_cluster_2.inp @@ -1,57 +1,92 @@ -&CP2K - PROGRAM FIST - PROJECT res_silica - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 5 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON - COORDINATE PDB - CONNECTIVITY PSF - COORD_FILE silicon_cluster.pdb - CONN_FILE silicon_cluster.psf -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - nonbonded - WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 36.0 - WILLIAMS SI H 0.0 0.0 0.0 36.0 - WILLIAMS SI SI 0.0 0.0 0.0 36.0 - WILLIAMS O H 1350000.7166855 3.24430 1450.53575 36.0 - WILLIAMS O O 16115719.1363 2.76000 2030750.05696 36.0 - WILLIAMS H H 0.0 0.0 0.0 36.0 - end -&END - -&CELL - UNIT ANGSTROM - ABC 11.24 10.80 8.40 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + atom SI O + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom SI H + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom SI SI + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom O H + A 1350000.7166855 + B 3.24430 + C 1450.53575 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 36.0 + &END WILLIAMS + &WILLIAMS + atom H H + A 0.0 + B 0.0 + C 0.0 + RCUT 36.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 11.24 10.80 8.40 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE silicon_cluster.psf + CONNECTIVITY PSF + COORD_FILE silicon_cluster.pdb + COORDINATE PDB + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM FIST + PROJECT res_silica + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_1.inp b/tests/Fist/regtest/water_1.inp index f5a314564e..cf6b5afdb2 100644 --- a/tests/Fist/regtest/water_1.inp +++ b/tests/Fist/regtest/water_1.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water_1 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_1.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_1.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_1_res_1.inp b/tests/Fist/regtest/water_1_res_1.inp index ff8efa4b6e..10f6fcfd19 100644 --- a/tests/Fist/regtest/water_1_res_1.inp +++ b/tests/Fist/regtest/water_1_res_1.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water_1 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: pos start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_1.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_1.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART POS + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_1_res_2.inp b/tests/Fist/regtest/water_1_res_2.inp index 983b2aa1af..e21829f187 100644 --- a/tests/Fist/regtest/water_1_res_2.inp +++ b/tests/Fist/regtest/water_1_res_2.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water_1 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: posvel start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_1.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_1.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART POSVEL + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_1_res_3.inp b/tests/Fist/regtest/water_1_res_3.inp index a22df83b70..738a84473c 100644 --- a/tests/Fist/regtest/water_1_res_3.inp +++ b/tests/Fist/regtest/water_1_res_3.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water_1 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: all start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_1.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_1.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water_1 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART ALL + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_2.inp b/tests/Fist/regtest/water_2.inp index 7e4fdcd84f..68b48d72db 100644 --- a/tests/Fist/regtest/water_2.inp +++ b/tests/Fist/regtest/water_2.inp @@ -1,48 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water_2 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_2.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_2.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water_2 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_3.inp b/tests/Fist/regtest/water_3.inp index a2123ec69f..6021d8c14f 100644 --- a/tests/Fist/regtest/water_3.inp +++ b/tests/Fist/regtest/water_3.inp @@ -1,49 +1,55 @@ -&CP2K - PROGRAM FIST - PROJECT water_1 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_2.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type pme - ewald_param .44 25 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE pme + ALPHA .44 + NS_MAX 25 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE ../sample_pdb/water_2.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water_1 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_3_dist.inp b/tests/Fist/regtest/water_3_dist.inp index 5de64bbfa7..98a1bbd8e3 100644 --- a/tests/Fist/regtest/water_3_dist.inp +++ b/tests/Fist/regtest/water_3_dist.inp @@ -1,55 +1,74 @@ -&CP2K - PROGRAM FIST - PROJECT water_3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_2.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type pme - ewald_param .44 25 -&END - -&CONSTRAINTS - dist add 1 1 2 1.8897268 - dist add 1 1 3 1.8897268 - dist add 1 2 3 3.0859239 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE pme + ALPHA .44 + NS_MAX 25 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &INTERNALS + &DISTANCE + DISTANCE 1.8897268 + MOLECULE 1 + ATOMS 1 2 + &END DISTANCE + &DISTANCE + DISTANCE 1.8897268 + MOLECULE 1 + ATOMS 1 3 + &END DISTANCE + &DISTANCE + DISTANCE 3.0859239 + MOLECULE 1 + ATOMS 2 3 + &END DISTANCE + &END INTERNALS + &END CONSTRAINT + &TOPOLOGY + COORD_FILE ../sample_pdb/water_2.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water_3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_3_g3x3.inp b/tests/Fist/regtest/water_3_g3x3.inp index 6925bccd83..3727913648 100644 --- a/tests/Fist/regtest/water_3_g3x3.inp +++ b/tests/Fist/regtest/water_3_g3x3.inp @@ -1,53 +1,62 @@ -&CP2K - PROGRAM FIST - PROJECT water_3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file ../sample_pdb/water_2.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type pme - ewald_param .44 25 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - PARMFILE CHM ../sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile ../sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE pme + ALPHA .44 + NS_MAX 25 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &TOPOLOGY + COORD_FILE ../sample_pdb/water_2.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water_3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_IPBV.inp b/tests/Fist/regtest/water_IPBV.inp index e7435a0a17..a451397aa1 100644 --- a/tests/Fist/regtest/water_IPBV.inp +++ b/tests/Fist/regtest/water_IPBV.inp @@ -1,71 +1,92 @@ -&CP2K - PROGRAM FIST - PROJECT IPBV - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 1 - print screen 1 -&END - -&TOPOLOGY - coord_file ipbv.pdb - coordinate pdb - connectivity PSF - CONN_FILE ipbv.psf - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 25 4 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.87366 1.87366 2.982877 -&END - -&FORCE_FIELD - charges - O -0.7699784 - H 0.3849892 - end - bonds - harmonic O H 0.0 0.0 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - IPBV O O 7.8 - IPBV H O 7.8 - IPBV H H 7.8 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&PRINT - no_atomic_coordinates -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0.0 + R0 0.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.7699784 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.3849892 + &END CHARGE + &NONBONDED + &IPBV + atom O O + RCUT 7.8 + &END IPBV + &IPBV + atom H O + RCUT 7.8 + &END IPBV + &IPBV + atom H H + RCUT 7.8 + &END IPBV + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 25 + O_SPLINE 4 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.87366 1.87366 2.982877 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &TOPOLOGY + CONN_FILE ipbv.psf + CONNECTIVITY PSF + COORD_FILE ipbv.pdb + COORDINATE pdb + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT IPBV + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/regtest/water_IPBV_flex.inp b/tests/Fist/regtest/water_IPBV_flex.inp index 25f55c061d..2f5f8a8750 100644 --- a/tests/Fist/regtest/water_IPBV_flex.inp +++ b/tests/Fist/regtest/water_IPBV_flex.inp @@ -1,63 +1,84 @@ -&CP2K - PROGRAM FIST - PROJECT IPBV - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 100 - print screen 1 -&END - -&TOPOLOGY - coord_file ipbv.pdb - coordinate pdb - connectivity PSF - CONN_FILE ipbv_flex.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 25 4 -&END - -&FORCE_FIELD - charges - O -0.7699784 - H 0.3849892 - end - bonds - QUARTIC O H 0.4015204 0.0 0.0 1.812 - QUARTIC H H 0.02384043 -0.0506033 0.0287044 3.0699 - end - nonbonded - IPBV O O 7.8 - IPBV H O 7.8 - IPBV H H 7.8 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&PRINT - no_atomic_coordinates -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BOND + ATOMS O H + K 0.4015204 + R0 0.0 + &END BOND + &BOND + ATOMS H H + K 0.02384043 + R0 -0.0506033 + &END BOND + &CHARGE + ATOM O + CHARGE -0.7699784 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.3849892 + &END CHARGE + &NONBONDED + &IPBV + atom O O + RCUT 7.8 + &END IPBV + &IPBV + atom H O + RCUT 7.8 + &END IPBV + &IPBV + atom H H + RCUT 7.8 + &END IPBV + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 25 + O_SPLINE 4 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + CONN_FILE ipbv_flex.psf + CONNECTIVITY PSF + COORD_FILE ipbv.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT IPBV + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water.inp b/tests/Fist/water.inp index 741193f86c..3a069e04b5 100644 --- a/tests/Fist/water.inp +++ b/tests/Fist/water.inp @@ -1,68 +1,87 @@ -&CP2K - PROGRAM FIST - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE md -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 10 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 20 6 -&END - -&FORCE_FIELD - constraints - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 - end constraints - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O -H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O -H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O -O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O -H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O -H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O -O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O -H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O -H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 20 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + &END COORD + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/Fist/water3.inp b/tests/Fist/water3.inp index 1d21c6182f..d2b33b0e79 100644 --- a/tests/Fist/water3.inp +++ b/tests/Fist/water3.inp @@ -1,75 +1,100 @@ -&CP2K - PROGRAM FIST - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O -H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O -H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O -O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O -H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O -H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O -O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O -H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O -H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O -&END - +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O 22.9836691917178939 6.93183557997552668 0.754607553842305823 H2O + H 23.1493887587765457 6.38145839360815526 1.57291188465716791 H2O + H 23.8522379765498265 7.11351376960166615 0.293542155628028989 H2O + O 9.55748115579216773 10.1625527712466361 -12.8321807856825103 H2O + H 9.48825863164111638 10.8031673228011336 -13.5969168437373611 H2O + H 8.66207900403075648 9.75244702889359871 -12.6587787478834102 H2O + O 19.8436465738885985 10.0378451904347870 9.93036518412813862 H2O + H 19.1357369126550836 9.37699136789161081 9.68109397285001450 H2O + H 19.9908902622388958 10.0115791753817565 10.9191166153261410 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water512.inp b/tests/Fist/water512.inp index 779396cbbf..43726dbf0b 100644 --- a/tests/Fist/water512.inp +++ b/tests/Fist/water512.inp @@ -1,1600 +1,1628 @@ -&CP2K - PROGRAM FIST - PROJECT water512 - IOLEVEL 100 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nvt ensemble type (nve,nvt,npt_i,npt_f) - steps: 20 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 2 - print screen 1 -&END - -&TOPOLOGY - NHCOPT MOLECULE -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 25 4 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD - O 23.01943016 6.956552982 0.7100297213 H2O - H 23.15760040 6.330345154 1.477344990 H2O - H 23.90505028 7.198622227 0.3136827052 H2O - O 9.589521408 10.16077042 -12.84624004 H2O - H 9.477633476 10.80780983 -13.60044003 H2O - H 8.703010559 9.758222580 -12.61808968 H2O - O 19.91085052 10.05173016 10.04360008 H2O - H 19.08727074 9.502388954 9.902438164 H2O - H 20.04702950 10.20279026 11.02270031 H2O - O 0.4929814935 -12.53680038 -28.77729034 H2O - H -0.4542287886 -12.22037029 -28.72562981 H2O - H 1.065386057 -11.81367970 -29.16387939 H2O - O 23.21482086 -3.752116919 -4.529891014 H2O - H 23.40405083 -4.382442951 -3.776974916 H2O - H 22.94404030 -2.863209963 -4.160398960 H2O - O 18.49070930 9.145219803 -9.995485306 H2O - H 17.96310043 8.550429344 -10.60200024 H2O - H 18.91719055 8.595173836 -9.277460098 H2O - O 1.786808014 -8.063473701 -25.96751022 H2O - H 1.498942018 -8.974038124 -26.26416969 H2O - H 2.660916090 -7.834216118 -26.39574051 H2O - O -14.36754990 11.08135986 -10.33551979 H2O - H -14.60709953 10.25162983 -9.831377983 H2O - H -14.43509007 10.90585041 -11.31768036 H2O - O 21.81727028 2.667145014 -12.56472969 H2O - H 20.95495987 2.560233116 -12.06976032 H2O - H 21.65984917 2.528225899 -13.54244041 H2O - O -4.743816853 15.96103001 -19.28125954 H2O - H -3.832268953 16.34917068 -19.41700935 H2O - H -4.662685871 15.06260014 -18.84970093 H2O - O 10.62683010 -4.151320934 -14.07406998 H2O - H 11.09916973 -4.405087948 -14.91816044 H2O - H 9.670468330 -4.438481808 -14.12798977 H2O - O 11.28477001 12.44830036 -14.50761986 H2O - H 10.99971008 13.00667000 -15.28670025 H2O - H 10.96148968 12.86898994 -13.65997028 H2O - O 20.14882088 3.705355883 -7.554896832 H2O - H 19.52009964 4.023981094 -6.845540047 H2O - H 20.03647995 2.719810963 -7.681705952 H2O - O 16.49921036 -7.950375080 -4.254951954 H2O - H 16.37591934 -8.942738533 -4.251413822 H2O - H 16.44557953 -7.604462147 -3.318219900 H2O - O 12.95514011 29.12132072 6.649687767 H2O - H 12.78155041 28.19088936 6.326955795 H2O - H 13.10894966 29.72281075 5.865752220 H2O - O 1.067891002 -3.436697960 -18.18861961 H2O - H 1.004583955 -2.798731089 -17.42115974 H2O - H 1.989703059 -3.822506905 -18.22621918 H2O - O -20.00842094 8.970346451 -7.370996952 H2O - H -19.94664955 8.336950302 -6.599637985 H2O - H -19.18594933 8.890903473 -7.934237003 H2O - O -12.28987980 11.14132977 8.448437691 H2O - H -11.38689995 11.47401047 8.176486015 H2O - H -12.55249023 11.56198978 9.316818237 H2O - O 14.02460003 -1.450953960 -20.15884972 H2O - H 14.85875988 -1.999397039 -20.21701050 H2O - H 13.81952000 -1.059921980 -21.05608940 H2O - O 34.05715942 -1.832883954 4.969141006 H2O - H 34.51747894 -2.720427990 4.988432884 H2O - H 33.62937927 -1.659888029 5.856311798 H2O - O -8.083212852 -6.761936188 -1.943156004 H2O - H -7.103425980 -6.593061924 -2.050381899 H2O - H -8.495650291 -6.013330936 -1.424033999 H2O - O -2.714569092 16.86726952 -3.405366898 H2O - H -2.282223940 17.74220085 -3.187242985 H2O - H -2.624260902 16.24732971 -2.625931978 H2O - O -5.862067223 16.79718971 -13.17943954 H2O - H -6.588342190 16.76280022 -12.49289989 H2O - H -5.302652836 17.61292076 -13.03232956 H2O - O 22.81904030 -3.873013020 -21.96557045 H2O - H 21.90323067 -4.091560841 -21.62862015 H2O - H 22.77063942 -3.078811884 -22.57130051 H2O - O -2.327994108 -1.301776052 -2.545481920 H2O - H -2.645262957 -0.4153816104 -2.882596016 H2O - H -3.116303921 -1.874274969 -2.320065022 H2O - O 7.625741005 -13.26552010 -3.216892958 H2O - H 7.981367111 -13.33845043 -2.285115004 H2O - H 7.627744198 -14.16872025 -3.646102905 H2O - O 6.704842091 0.8662474751 -2.767841101 H2O - H 7.006854057 1.383609056 -1.967136979 H2O - H 7.425380230 0.8744143248 -3.461208105 H2O - O -9.747976303 30.39221001 2.626265049 H2O - H -9.708732605 30.14851952 1.657207012 H2O - H -9.430654526 31.33287048 2.746551037 H2O - O 23.14838028 -7.088436127 0.2011833042 H2O - H 23.11586952 -7.962924004 -0.2827737927 H2O - H 23.92457008 -7.085030079 0.8316708803 H2O - O 7.042941093 29.02112007 -7.583498001 H2O - H 7.100254059 29.57012939 -6.749650002 H2O - H 7.961727142 28.74197960 -7.862626076 H2O - O -17.92818069 2.217725039 9.014286995 H2O - H -17.18857956 2.570468903 9.587494850 H2O - H -17.54627037 1.849336982 8.166679382 H2O - O -0.2484257966 1.168256044 1.252035022 H2O - H -0.1345504969 1.228909016 0.2603928149 H2O - H 0.1824862063 0.3300974965 1.586406946 H2O - O 2.552109003 -23.78445053 -4.532856941 H2O - H 2.451271057 -23.22710991 -3.708718061 H2O - H 3.048186064 -24.62343979 -4.309250832 H2O - O -4.067944050 3.751606941 4.660083771 H2O - H -4.488111973 3.999145031 3.787051916 H2O - H -3.140305042 3.414267063 4.499808788 H2O - O 0.9738904238E-01 -12.26377010 17.58275032 H2O - H -0.7678794265 -12.05140972 18.03685951 H2O - H 0.5993878841E-01 -13.19139957 17.21113968 H2O - O -7.962307930 16.86529922 -11.49160004 H2O - H -7.494702816 16.94314003 -10.61110020 H2O - H -8.790508270 17.42560959 -11.47988987 H2O - O -12.64107990 28.39282990 -23.16834068 H2O - H -11.96745968 28.24979019 -22.44323921 H2O - H -13.55723000 28.43133926 -22.76936913 H2O - O -1.971706033 -2.675050020 -16.88409042 H2O - H -1.028789997 -2.741940022 -16.55784035 H2O - H -2.005573988 -2.908593893 -17.85584068 H2O - O 10.22015953 13.68307018 -9.852499962 H2O - H 9.229804993 13.67881012 -9.714032173 H2O - H 10.53973961 12.74752998 -10.00298023 H2O - O 22.47810936 7.141275883 5.380959988 H2O - H 23.34345055 7.505741119 5.036931992 H2O - H 22.57007027 6.926044941 6.353185177 H2O - O 13.66256046 -2.056535959 -2.067795992 H2O - H 13.16691971 -1.412104964 -2.650072098 H2O - H 13.10161018 -2.286735058 -1.272593021 H2O - O 14.49240971 13.40505981 -7.200121880 H2O - H 15.20343018 13.68006039 -7.847294807 H2O - H 14.63700008 12.45293999 -6.930770874 H2O - O 10.48124027 6.317660809 -4.071856022 H2O - H 10.47467041 7.287835121 -3.829536915 H2O - H 9.995262146 5.795695782 -3.370870113 H2O - O 12.96702003 21.35800934 -18.30929947 H2O - H 13.36085033 22.12545967 -18.81518936 H2O - H 12.16374016 21.01494026 -18.79616928 H2O - O 3.764839888 9.290648460 1.495857954 H2O - H 3.451416016 8.425313950 1.104753017 H2O - H 3.938220978 9.171230316 2.473445892 H2O - O 3.863157034 16.39422989 -12.22655010 H2O - H 4.816911221 16.23481941 -11.97171974 H2O - H 3.262258053 15.92739010 -11.57773018 H2O - O 2.060359001 -20.64793015 -3.524760962 H2O - H 2.725826979 -20.78793907 -4.257937908 H2O - H 2.067537069 -21.43862915 -2.912595987 H2O - O 7.059126854 -2.542423964 -3.650281906 H2O - H 6.820835114 -2.434155941 -2.685142040 H2O - H 7.975169182 -2.174834013 -3.810731888 H2O - O 26.44555092 -0.6621729136 -11.16547012 H2O - H 27.14689064 -1.051257014 -10.56820011 H2O - H 26.85243034 0.5018153414E-01 -11.73731041 H2O - O 4.665555954 -25.74356079 -2.342309952 H2O - H 4.234984875 -26.02776909 -3.198952913 H2O - H 5.363750935 -25.05352974 -2.533041000 H2O - O 6.809244156 18.33374977 -9.438985825 H2O - H 6.021008968 18.33152962 -8.823615074 H2O - H 7.647859097 18.21702003 -8.906915665 H2O - O 31.57731056 22.00226974 3.799809933 H2O - H 30.80891037 22.07196045 4.435973167 H2O - H 32.36125946 22.50215912 4.167953968 H2O - O 9.515087128 -6.300254822 -8.272727013 H2O - H 9.427951813 -5.304982185 -8.229849815 H2O - H 10.08738041 -6.551448822 -9.053354263 H2O - O -0.4907330871 -0.9352973849E-01 -9.336592674 H2O - H -0.3713288531E-01 -0.6032902002 -10.06760979 H2O - H -0.5540622026E-01 -0.3065947890 -8.461896896 H2O - O 31.63244057 -7.148637772 9.556915283 H2O - H 31.15476036 -7.743578911 8.910486221 H2O - H 31.64126015 -6.212751865 9.204723358 H2O - O -8.138075829 -0.5719168782 10.87388039 H2O - H -7.190442085 -0.6694507003 11.17798042 H2O - H -8.320934296 0.3865337968 10.65493965 H2O - O -4.039980888 12.31752014 1.613576055 H2O - H -3.943303108 11.44499016 2.092458963 H2O - H -3.754298925 13.06223965 2.216716051 H2O - O 10.77472973 -17.67214012 4.931001186 H2O - H 11.64900017 -18.10154915 4.704598904 H2O - H 10.39745045 -17.23386955 4.115173817 H2O - O 4.062366962 17.90764046 -8.310468674 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-4.755795956 H2O + H -8.164644241 12.84123993 -5.306907177 H2O + H -7.220478058 14.06289005 -4.775095940 H2O + &END COORD + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water512 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 20 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water8192.inp b/tests/Fist/water8192.inp index 3c6d9459af..dff60249d7 100644 --- a/tests/Fist/water8192.inp +++ b/tests/Fist/water8192.inp @@ -1,24647 +1,24670 @@ -&CP2K - PROGRAM FIST - PROJECT water512 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - print files 1000 - print screen 1 -&END - -&TOPOLOGY - NHCOPT MOLECULE - CONNECTIVITY PSF - CONN_FILE wat8192.psf -&END - DUMP_TOP - -&PRINT - no_atomic_coordinates -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 40 4 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.8897268 1.8897268 3.0859239 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 8.4 - LENNARD-JONES H H 0.0 3.30523 5.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 60.00 55.00 84.00 -&END - -&COORD - O -25.67889 -4.755030 -32.77144 H2O - H -25.27668 -5.450250 -33.36718 H2O - H -26.11900 -4.060060 -33.34005 H2O - O -28.58316 -8.908940 -33.02944 H2O - H -28.53163 -8.079790 -33.58608 H2O - H -27.79422 -9.486490 -33.23925 H2O - O -27.04480 -4.484100 -30.42892 H2O - H -26.53100 -4.521770 -31.28601 H2O - H 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-1.129790 -25.64051 H2O - H 12.35142 -2.401500 -25.07481 H2O - O 14.15008 -22.36868 -33.06560 H2O - H 13.16520 -22.30593 -33.22710 H2O - H 14.45777 -23.28848 -33.30912 H2O - O 14.98601 -16.66162 -32.25925 H2O - H 14.14088 -17.19612 -32.25071 H2O - H 15.35134 -16.62301 -31.32918 H2O - O 12.01868 -19.44122 -29.92175 H2O - H 12.41586 -20.33939 -30.11028 H2O - H 11.25401 -19.55465 -29.28739 H2O - O 14.40512 -9.281380 -29.84509 H2O - H 15.09839 -9.011980 -30.51352 H2O - H 14.08412 -10.20182 -30.06811 H2O - O 12.01906 -25.67223 -32.37989 H2O - H 12.51288 -26.05019 -31.59676 H2O - H 11.48445 -26.40229 -32.80557 H2O - O 11.81546 -16.79306 -29.12171 H2O - H 10.96231 -16.59307 -28.63990 H2O - H 11.96258 -17.78217 -29.11776 H2O - O 15.18029 -8.302590 -35.53298 H2O - H 14.81311 -7.820370 -36.32838 H2O - H 14.44362 -8.436850 -34.87019 H2O - O 5.638120 -18.08311 -34.37672 H2O - H 5.759230 -18.53873 -35.25862 H2O - H 5.365350 -18.76460 -33.69762 H2O - O 12.57278 -9.601430 -37.50765 H2O - H 13.29036 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-15.15920 -36.66413 H2O - H 10.79158 -14.33685 -36.32124 H2O - O 14.58100 -11.70540 -33.22088 H2O - H 15.42009 -11.16212 -33.19312 H2O - H 14.80974 -12.63568 -33.50771 H2O - O 13.64238 -5.222010 -31.10114 H2O - H 13.21117 -6.121320 -31.02842 H2O - H 14.62837 -5.346350 -31.21232 H2O - O 14.63688 -15.50932 -29.74415 H2O - H 13.66009 -15.37262 -29.57929 H2O - H 14.88239 -16.43873 -29.46859 H2O - O 12.35240 -20.67956 -36.18657 H2O - H 11.86912 -21.05449 -35.39546 H2O - H 11.85027 -19.88238 -36.52181 H2O - O 10.03535 -13.57418 -30.54700 H2O - H 10.93546 -13.64655 -30.11739 H2O - H 9.814120 -14.44852 -30.97897 H2O - O 14.92440 -19.90743 -33.45362 H2O - H 14.30081 -19.21663 -33.08765 H2O - H 14.46709 -20.79650 -33.43295 H2O - O 14.21355 -14.98114 -36.85385 H2O - H 14.60762 -15.07702 -37.76791 H2O - H 14.10931 -15.89077 -36.45172 H2O - O 14.25094 -18.03813 -21.67506 H2O - H 13.55523 -17.42218 -21.30547 H2O - H 15.10580 -17.53036 -21.78181 H2O - O 14.21931 -24.23347 -21.61131 H2O - H 14.40453 -23.66917 -22.41584 H2O - H 13.63501 -23.71785 -20.98464 H2O - O 10.81024 -17.27083 -23.10602 H2O - H 10.45637 -18.19910 -22.99163 H2O - H 11.50408 -17.10278 -22.40577 H2O - O 13.77292 -13.23039 -24.60108 H2O - H 13.86936 -14.22560 -24.58540 H2O - H 13.95976 -12.87488 -23.68528 H2O - O 13.49392 -17.52859 -35.83134 H2O - H 13.14634 -17.50829 -36.76877 H2O - H 14.26033 -18.16937 -35.78650 H2O - O 14.70248 -20.15698 -24.92138 H2O - H 14.81521 -20.76164 -25.70984 H2O - H 13.80797 -20.32978 -24.50908 H2O - O 13.47557 -11.62246 -30.61491 H2O - H 13.85700 -11.79266 -31.52350 H2O - H 13.16425 -12.49094 -30.22914 H2O - O 1.662810 -7.682250 -37.43729 H2O - H 1.978130 -7.956530 -38.34578 H2O - H 0.7328400 -7.322870 -37.51476 H2O - O 2.723970 -7.968740 -30.03860 H2O - H 2.247550 -7.814320 -30.90415 H2O - H 2.972360 -7.083220 -29.64597 H2O - O 0.7431800 -20.64427 -38.83149 H2O - H 1.685940 -20.59879 -39.16183 H2O - H 0.5014800 -19.76232 -38.42683 H2O - O 2.242810 -1.807810 -35.48570 H2O - H 2.983550 -1.177350 -35.25369 H2O - H 2.524980 -2.737010 -35.24701 H2O - O 1.725790 -16.01975 -23.22239 H2O - H 1.767750 -16.58963 -22.40173 H2O - H 0.7697900 -15.92691 -23.50071 H2O - O 2.395150 -11.13200 -24.33707 H2O - H 2.525730 -10.91410 -25.30427 H2O - H 1.440860 -10.95767 -24.09431 H2O - O 4.511960 -4.256380 -22.57147 H2O - H 5.158340 -4.722450 -23.17560 H2O - H 5.026720 -3.730530 -21.89434 H2O - O 1.593150 -4.070090 -27.16456 H2O - H 1.730020 -4.756250 -26.45010 H2O - H 2.253780 -3.331270 -27.03146 H2O - O 2.544610 -3.714930 -24.28311 H2O - H 3.182170 -3.747140 -23.51339 H2O - H 3.060100 -3.530750 -25.11998 H2O - O 5.605690 -7.994140 -31.35890 H2O - H 5.812960 -7.651480 -32.27521 H2O - H 5.111700 -8.859480 -31.44345 H2O - O 3.687250 -5.975890 -28.64359 H2O - H 3.459490 -5.271770 -29.31615 H2O - H 4.619990 -5.820110 -28.31844 H2O - O 0.4430500 -17.29056 -32.69321 H2O - H 0.1170000 -17.49604 -31.77046 H2O - H 0.5502800 -18.14899 -33.19481 H2O - O 27.41628 -25.09626 -23.29627 H2O - H 28.21571 -25.48078 -22.83470 H2O - H 27.51469 -24.10185 -23.33471 H2O - O 27.07802 -15.12629 -31.88052 H2O - H 27.61621 -15.38070 -32.68403 H2O - H 26.16281 -15.51942 -31.96902 H2O - O 28.99253 -13.55553 -35.31527 H2O - H 29.67719 -12.82880 -35.37092 H2O - H 29.25491 -14.29269 -35.93798 H2O - O 28.25126 -18.55235 -35.31743 H2O - H 27.88744 -19.26267 -34.71486 H2O - H 28.28744 -17.68998 -34.81245 H2O - O 29.45668 -10.38027 -40.94257 H2O - H 29.18177 -10.37653 -41.90404 H2O - H 28.63910 -10.28848 -40.37413 H2O - O 29.51741 -21.89862 -36.99957 H2O - H 30.20479 -21.99249 -36.27936 H2O - H 29.88721 -21.31535 -37.72279 H2O - O 28.22195 -20.12282 -41.03786 H2O - H 28.44046 -20.84774 -40.38461 H2O - H 27.24415 -20.15997 -41.24407 H2O - O 27.14408 -16.31142 -25.45442 H2O - H 26.68690 -15.77567 -26.16431 H2O - H 27.04140 -17.28281 -25.66860 H2O - O 27.02110 -19.29318 -25.13968 H2O - H 26.67158 -19.45122 -26.06319 H2O - H 27.79137 -19.90997 -24.97760 H2O - O 25.20078 -16.76612 -28.68787 H2O - H 24.23504 -16.90130 -28.46633 H2O - H 25.44094 -15.81189 -28.50964 H2O - O 25.64533 -12.83477 -30.97448 H2O - H 26.19858 -13.66751 -30.99593 H2O - H 25.57858 -12.46921 -31.90287 H2O - O 28.62190 -21.28503 -29.13353 H2O - H 29.44278 -21.68176 -28.72272 H2O - H 27.93178 -21.16394 -28.42003 H2O - O 28.13678 -22.34062 -31.57404 H2O - H 28.27989 -21.86836 -30.70427 H2O - H 28.79913 -23.08618 -31.64777 H2O - O 27.47797 -26.54711 -31.22625 H2O - H 28.23642 -26.76735 -31.83964 H2O - H 26.73163 -26.15667 -31.76525 H2O - O 28.60505 -6.722000 -38.85292 H2O - H 28.50133 -7.461140 -39.51845 H2O - H 28.61233 -5.849020 -39.34062 H2O - O 29.10894 -16.98414 -23.74624 H2O - H 28.26510 -16.68228 -24.18989 H2O - H 28.90676 -17.21557 -22.79463 H2O - O 28.06621 -12.44696 -26.50186 H2O - H 27.31284 -11.81271 -26.67554 H2O - H 28.24462 -12.47248 -25.51823 H2O - O 29.28203 -5.725190 -27.97028 H2O - H 28.95995 -5.808680 -27.02726 H2O - H 30.01543 -5.046070 -28.00052 H2O - O 17.22868 -16.31634 -25.22359 H2O - H 16.90931 -15.36878 -25.21190 H2O - H 16.47822 -16.90478 -25.52452 H2O - O 14.93148 -18.05032 -28.78646 H2O - H 14.21275 -18.60266 -29.20877 H2O - H 15.82025 -18.43839 -29.03037 H2O - O 17.25232 -26.46354 -33.01485 H2O - H 16.79658 -26.18043 -32.17097 H2O - H 16.65349 -27.09516 -33.50725 H2O - O 15.34162 -3.004050 -32.72112 H2O - H 15.26010 -2.435300 -31.90266 H2O - H 15.34010 -3.965440 -32.44592 H2O - O 17.64192 -3.159660 -34.34108 H2O - H 18.57714 -3.312290 -34.02161 H2O - H 17.05023 -3.018030 -33.54745 H2O - O 19.79285 -12.90970 -36.71826 H2O - H 19.05616 -12.41076 -37.17471 H2O - H 20.41287 -12.24998 -36.29360 H2O - O 15.94046 -10.47981 -40.83545 H2O - H 16.21756 -9.690990 -40.28683 H2O - H 15.18856 -10.20605 -41.43519 H2O - O 16.87698 -10.02232 -34.19313 H2O - H 17.73356 -10.20230 -34.67672 H2O - H 16.27774 -9.487560 -34.78890 H2O - O 16.40867 -13.00862 -41.09665 H2O - H 17.38102 -13.12961 -41.29637 H2O - H 16.24296 -12.04738 -40.87626 H2O - O 14.87697 -15.04826 -39.55881 H2O - H 15.50709 -15.82426 -39.58686 H2O - H 15.23143 -14.32481 -40.15124 H2O - O 15.46142 -21.36977 -27.04697 H2O - H 16.30200 -21.05038 -27.48448 H2O - H 14.95060 -21.92771 -27.70101 H2O - O 15.59847 -12.91672 -36.38424 H2O - H 15.06353 -13.73764 -36.58410 H2O - H 15.80872 -12.90016 -35.40673 H2O - O 16.18279 -13.88235 -33.51707 H2O - H 17.13145 -13.87809 -33.20080 H2O - H 15.78450 -14.77963 -33.32663 H2O - O 16.43412 -5.453330 -31.59065 H2O - H 16.67553 -4.903110 -30.79129 H2O - H 17.12671 -6.164270 -31.71257 H2O - O 19.18959 -2.717510 -31.05924 H2O - H 19.59773 -3.087740 -31.89372 H2O - H 19.91603 -2.551690 -30.39231 H2O - O 21.39403 -20.87669 -31.25434 H2O - H 20.58127 -20.36931 -31.54069 H2O - H 21.76926 -21.35668 -32.04732 H2O - O 21.94566 -15.95830 -31.92224 H2O - H 21.81326 -16.33914 -32.83735 H2O - H 21.18624 -15.34051 -31.71822 H2O - O 19.68976 -11.27304 -33.23070 H2O - H 20.46232 -11.11713 -32.61520 H2O - H 19.84063 -10.75600 -34.07326 H2O - O 17.23500 -8.914930 -37.45229 H2O - H 16.44987 -8.525060 -36.97108 H2O - H 17.87137 -8.177700 -37.67927 H2O - O 18.84291 -6.999550 -30.90262 H2O - H 18.01172 -7.553390 -30.85373 H2O - H 19.30359 -7.032270 -30.01565 H2O - O 16.33721 -4.303830 -37.21154 H2O - H 15.88077 -4.284960 -38.10109 H2O - H 17.22670 -3.854950 -37.29708 H2O - O 13.01710 -27.10974 -37.27180 H2O - H 13.66843 -26.84227 -37.98189 H2O - H 12.87729 -28.09875 -37.31991 H2O - O 16.98363 -23.80961 -34.45119 H2O - H 16.05433 -24.15935 -34.56983 H2O - H 17.50953 -24.46982 -33.91495 H2O - O 16.60829 -21.75810 -40.98077 H2O - H 16.18948 -22.31804 -41.69566 H2O - H 15.89065 -21.23671 -40.51910 H2O - O 16.01350 -18.37062 -39.50387 H2O - H 16.25288 -18.11711 -40.44111 H2O - H 16.80881 -18.79722 -39.07318 H2O - O 18.41170 -19.67387 -38.58974 H2O - H 18.97852 -19.21767 -37.90373 H2O - H 18.98946 -19.93189 -39.36409 H2O - O 18.64362 -23.42359 -22.61159 H2O - H 18.94041 -23.65652 -23.53769 H2O - H 18.03772 -22.62942 -22.65844 H2O - O 21.28115 -2.284590 -26.64361 H2O - H 21.23430 -1.303380 -26.45640 H2O - H 22.08381 -2.661970 -26.18174 H2O - O 15.93467 -9.778970 -23.61666 H2O - H 15.38362 -9.088520 -23.14803 H2O - H 15.43887 -10.64735 -23.60614 H2O - O 25.31782 -0.9326900 -27.53981 H2O - H 24.50113 -0.4103800 -27.29442 H2O - H 25.11848 -1.476920 -28.35472 H2O - O 19.30835 -17.62820 -26.67424 H2O - H 18.67851 -16.90599 -26.38837 H2O - H 19.04259 -18.48214 -26.22684 H2O - O 18.00968 -9.134340 -27.44652 H2O - H 17.37203 -9.770080 -27.88153 H2O - H 18.21694 -9.466300 -26.52628 H2O - O 19.04992 -4.020950 -26.16719 H2O - H 19.38706 -3.211120 -26.64732 H2O - H 19.19230 -4.821920 -26.74872 H2O - O 21.12860 -2.018830 -29.42155 H2O - H 21.15244 -1.940220 -28.42493 H2O - H 22.04083 -2.268750 -29.74618 H2O - O 16.02215 -24.80615 -30.80310 H2O - H 16.86542 -24.26933 -30.83013 H2O - H 15.44952 -24.46780 -30.05637 H2O - O 20.50425 -16.75811 -29.05410 H2O - H 20.03921 -16.94998 -28.18986 H2O - H 21.46965 -17.00154 -28.96059 H2O - O 22.49062 -8.230900 -28.53051 H2O - H 23.19056 -7.656880 -28.10555 H2O - H 22.31749 -7.894470 -29.45617 H2O - O 24.12224 -4.252830 -32.75208 H2O - H 24.25090 -4.745060 -33.61298 H2O - H 24.18242 -4.905300 -31.99666 H2O - O 19.20121 -6.642440 -37.75390 H2O - H 18.69027 -6.481610 -36.90946 H2O - H 18.84712 -6.034520 -38.46457 H2O - O 21.97144 -5.788780 -37.50679 H2O - H 22.38134 -5.928770 -38.40812 H2O - H 21.03401 -6.136600 -37.52247 H2O - O 17.28606 -3.099810 -24.36608 H2O - H 17.87613 -2.617860 -23.71836 H2O - H 17.85564 -3.497060 -25.08564 H2O - O 16.83593 -18.68913 -30.75453 H2O - H 16.64070 -19.52306 -31.27070 H2O - H 17.82684 -18.59545 -30.65794 H2O - O 25.21720 -21.61116 -28.61785 H2O - H 24.25285 -21.34820 -28.58843 H2O - H 25.37393 -22.16745 -29.43393 H2O - O 16.61133 -8.697610 -31.65303 H2O - H 17.04082 -9.560740 -31.38741 H2O - H 16.55477 -8.660390 -32.65074 H2O - O 22.40535 -7.180540 -31.08661 H2O - H 23.17392 -6.542110 -31.12781 H2O - H 21.57878 -6.708760 -31.39354 H2O - O 17.61490 -11.49519 -37.69247 H2O - H 17.64013 -10.50451 -37.55856 H2O - H 16.84608 -11.87009 -37.17442 H2O - O 27.53765 -6.127290 -34.07015 H2O - H 28.31789 -6.308020 -34.66895 H2O - H 27.87320 -5.729800 -33.21610 H2O - O 17.59190 -7.092370 -35.39901 H2O - H 17.66313 -6.273310 -34.82974 H2O - H 16.65647 -7.441610 -35.34412 H2O - O 19.06109 -3.333870 -36.71056 H2O - H 18.40538 -3.222480 -35.96381 H2O - H 19.97889 -3.418060 -36.32253 H2O - O 17.54676 -16.93775 -33.32643 H2O - H 16.65719 -16.87357 -32.87417 H2O - H 17.76425 -16.05138 -33.73514 H2O - O 16.50049 -18.57367 -35.71487 H2O - H 17.20643 -19.13522 -36.14651 H2O - H 16.08441 -19.09631 -34.97074 H2O - O 19.60450 -11.96608 -40.00671 H2O - H 18.80427 -11.77752 -39.43744 H2O - H 19.99203 -12.84693 -39.73481 H2O - O 23.06791 -11.56269 -38.79470 H2O - H 23.71223 -12.28967 -38.55731 H2O - H 22.62334 -11.24151 -37.95852 H2O - O 21.40334 -5.747490 -40.36947 H2O - H 20.60021 -5.203250 -40.12701 H2O - H 21.11516 -6.498960 -40.96296 H2O - O 20.37105 -6.198760 -33.26445 H2O - H 19.88205 -6.581440 -32.48059 H2O - H 20.91139 -6.923830 -33.69141 H2O - O 19.53131 -0.6131000 -40.75663 H2O - H 18.94508 -0.3884400 -41.53501 H2O - H 18.95272 -0.8564200 -39.97815 H2O - O 19.14573 -27.28453 -35.12274 H2O - H 18.83874 -26.92711 -34.24069 H2O - H 19.84711 -27.97889 -34.96168 H2O - O 18.53816 -23.70923 -38.50356 H2O - H 17.90102 -23.35931 -39.19030 H2O - H 18.34239 -24.67733 -38.34716 H2O - O 20.34039 -19.15272 -36.57037 H2O - H 19.86673 -19.19716 -35.69078 H2O - H 20.88450 -19.98390 -36.68480 H2O - O 20.49767 -14.58597 -38.79267 H2O - H 20.92260 -15.42879 -38.46238 H2O - H 20.22687 -14.03247 -38.00507 H2O - O 19.37040 -20.95947 -40.94036 H2O - H 19.80266 -21.85564 -41.04044 H2O - H 18.38603 -21.05940 -41.08538 H2O - O 20.22754 -9.319950 -40.41102 H2O - H 20.26461 -10.30237 -40.59402 H2O - H 20.49770 -9.159410 -39.46168 H2O - O 23.72937 -26.04318 -40.38908 H2O - H 23.17973 -26.87607 -40.32439 H2O - H 23.53936 -25.46996 -39.59201 H2O - O 17.46861 -16.59111 -22.49705 H2O - H 17.25588 -16.47017 -23.46665 H2O - H 18.11617 -15.88158 -22.21912 H2O - O 16.94737 -20.79599 -23.57688 H2O - H 16.88201 -20.02838 -22.93931 H2O - H 16.12034 -20.81860 -24.13859 H2O - O 16.62271 -11.96957 -27.49805 H2O - H 15.72270 -11.53611 -27.45217 H2O - H 16.67093 -12.52299 -28.32956 H2O - O 20.79241 -4.982110 -24.48961 H2O - H 20.29272 -4.585020 -25.25944 H2O - H 21.25985 -5.809080 -24.80206 H2O - O 19.52943 -26.39789 -22.56586 H2O - H 19.15623 -25.48328 -22.41022 H2O - H 20.50065 -26.39355 -22.32774 H2O - O 16.13257 -13.24397 -29.82561 H2O - H 15.49143 -12.51195 -30.05602 H2O - H 15.67539 -14.12399 -29.95424 H2O - O 21.84801 -7.672030 -34.99961 H2O - H 22.02617 -7.090360 -35.79328 H2O - H 22.71224 -7.844490 -34.52700 H2O - O 18.68503 -6.204110 -27.98060 H2O - H 18.63012 -7.019780 -27.40469 H2O - H 17.75895 -5.866160 -28.14839 H2O - O 23.97696 -2.198530 -25.36987 H2O - H 24.43152 -1.503410 -25.92682 H2O - H 24.19652 -2.034030 -24.40824 H2O - O 17.48772 -26.86715 -26.22366 H2O - H 17.82397 -27.58600 -26.83209 H2O - H 16.49492 -26.95410 -26.14130 H2O - O 19.20446 -19.33983 -34.11097 H2O - H 18.44012 -19.98250 -34.05843 H2O - H 18.90973 -18.45889 -33.74071 H2O - O 19.94167 -24.19192 -24.98275 H2O - H 19.79500 -25.17930 -24.92301 H2O - H 20.92073 -24.01823 -25.08886 H2O - O 16.45714 -13.68132 -25.42414 H2O - H 16.58998 -13.11410 -26.23692 H2O - H 15.52738 -13.54197 -25.08337 H2O - O 22.04067 -7.245600 -25.30394 H2O - H 21.66846 -8.069720 -24.87698 H2O - H 22.45045 -7.495190 -26.18132 H2O - O 24.64088 -3.886790 -27.52508 H2O - H 23.83189 -3.829850 -28.11012 H2O - H 24.46670 -3.373340 -26.68482 H2O - O 17.01889 -3.842670 -29.61879 H2O - H 17.82510 -3.524880 -30.11783 H2O - H 16.59227 -3.060030 -29.16551 H2O - O 17.37983 -21.43022 -33.12626 H2O - H 16.58367 -20.82538 -33.10862 H2O - H 17.16580 -22.22691 -33.69148 H2O - O 20.19071 -14.22596 -30.37893 H2O - H 20.37561 -15.12187 -29.97501 H2O - H 19.98128 -13.57961 -29.64519 H2O - O 20.74205 -19.34717 -23.90730 H2O - H 20.02221 -19.92849 -24.28663 H2O - H 20.31662 -18.56991 -23.44374 H2O - O 17.54925 -11.19194 -31.40136 H2O - H 18.21090 -10.89531 -32.09000 H2O - H 17.50302 -12.19084 -31.40928 H2O - O 24.15908 -8.157100 -33.55267 H2O - H 24.85303 -8.497500 -32.91819 H2O - H 24.58195 -7.486230 -34.16186 H2O - O 24.86802 -6.115190 -30.73889 H2O - H 25.70707 -5.572720 -30.69737 H2O - H 25.11349 -7.081320 -30.81844 H2O - O 21.14223 -9.113310 -37.75983 H2O - H 22.11910 -8.901850 -37.72794 H2O - H 20.62599 -8.274820 -37.58541 H2O - O 23.56300 -3.020710 -30.44721 H2O - H 23.63406 -3.394460 -31.37201 H2O - H 24.18054 -2.238120 -30.36847 H2O - O 24.20284 -4.253410 -37.03787 H2O - H 24.35447 -3.893660 -37.95851 H2O - H 23.62602 -5.067770 -37.10195 H2O - O 26.42842 -19.43024 -27.77672 H2O - H 26.20776 -18.59010 -28.27217 H2O - H 25.96580 -20.19690 -28.22194 H2O - O 25.57231 -23.33612 -30.81590 H2O - H 26.52346 -23.06136 -30.95670 H2O - H 24.98738 -22.78696 -31.41280 H2O - O 18.54855 -13.56597 -32.43236 H2O - H 19.04293 -12.73630 -32.69165 H2O - H 19.01036 -13.98412 -31.65013 H2O - O 22.45085 -13.55411 -34.86885 H2O - H 22.64941 -13.25757 -33.93470 H2O - H 22.17724 -12.75737 -35.40770 H2O - O 23.72965 -14.06304 -37.62084 H2O - H 23.11953 -14.68754 -38.10844 H2O - H 23.35457 -13.89347 -36.70949 H2O - O 24.96638 -5.741070 -34.80834 H2O - H 24.93083 -5.261620 -35.68519 H2O - H 25.92375 -5.854970 -34.54287 H2O - O 20.11397 -3.584790 -33.58574 H2O - H 20.81089 -3.007080 -34.01066 H2O - H 20.47142 -4.515520 -33.50841 H2O - O 25.37125 -6.630930 -39.00309 H2O - H 26.08376 -6.779350 -38.31730 H2O - H 25.43790 -5.690890 -39.33760 H2O - O 21.68112 -1.623220 -38.92625 H2O - H 21.23851 -0.8119900 -38.54415 H2O - H 21.25569 -1.837420 -39.80553 H2O - O 22.20742 -23.04243 -36.10657 H2O - H 21.94602 -23.98259 -36.32513 H2O - H 22.91299 -22.74698 -36.75069 H2O - O 20.25215 -26.51402 -37.58486 H2O - H 19.84417 -26.81063 -36.72139 H2O - H 21.22853 -26.35320 -37.44054 H2O - O 19.61730 -18.72450 -31.12148 H2O - H 19.83530 -18.04753 -30.41849 H2O - H 19.77329 -18.31576 -32.02070 H2O - O 17.87244 -16.57586 -37.02059 H2O - H 18.39221 -16.16587 -36.27109 H2O - H 17.09511 -17.07481 -36.63744 H2O - O 24.94163 -9.557300 -40.08444 H2O - H 24.04232 -9.951190 -39.89446 H2O - H 24.82499 -8.596800 -40.33710 H2O - O 15.60361 -3.795540 -39.69520 H2O - H 16.36191 -4.102350 -40.27039 H2O - H 14.75601 -4.200970 -40.03754 H2O - O 17.06059 -1.402350 -39.46878 H2O - H 16.90730 -0.9145200 -38.60940 H2O - H 16.50603 -2.234490 -39.46936 H2O - O 25.75963 -15.77489 -39.89477 H2O - H 26.58946 -16.14221 -40.31484 H2O - H 25.03085 -15.76326 -40.57942 H2O - O 17.43675 -21.20513 -36.37417 H2O - H 17.97722 -20.96107 -37.17936 H2O - H 17.62850 -22.15693 -36.13476 H2O - O 24.25471 -16.85344 -37.91495 H2O - H 24.70794 -16.22503 -38.54715 H2O - H 24.95308 -17.35159 -37.40101 H2O - O 28.53159 -17.45760 -40.41427 H2O - H 29.23638 -17.61782 -39.72318 H2O - H 28.30865 -18.32774 -40.85375 H2O - O 24.73369 -21.62230 -40.09069 H2O - H 23.89552 -22.16104 -40.17576 H2O - H 24.49290 -20.65173 -40.08623 H2O - O 20.76600 -18.47365 -40.21760 H2O - H 20.18776 -19.26059 -40.43290 H2O - H 20.19631 -17.65203 -40.19765 H2O - O 18.93326 -16.58925 -39.78150 H2O - H 18.48791 -16.59098 -38.88614 H2O - H 19.41309 -15.71995 -39.90016 H2O - O 22.69699 -12.81122 -41.30639 H2O - H 21.74662 -12.73855 -41.60890 H2O - H 22.80459 -12.29364 -40.45754 H2O - O 18.46992 -5.080280 -22.88627 H2O - H 19.29338 -5.174970 -23.44570 H2O - H 17.92675 -4.318860 -23.24012 H2O - O 17.96751 -12.06353 -23.41636 H2O - H 17.41496 -12.50178 -24.12532 H2O - H 18.05930 -11.09206 -23.63505 H2O - O 18.26774 -9.717400 -24.86935 H2O - H 17.43581 -9.487390 -24.36439 H2O - H 19.04331 -9.256380 -24.43814 H2O - O 22.54446 -23.58344 -25.02366 H2O - H 22.95571 -22.76788 -24.61654 H2O - H 22.99975 -24.39258 -24.65219 H2O - O 22.46701 -21.21290 -22.07717 H2O - H 22.24286 -20.24241 -22.16612 H2O - H 21.98769 -21.58183 -21.28084 H2O - O 21.14471 -9.283100 -23.92627 H2O - H 21.03982 -9.229200 -22.93325 H2O - H 21.02122 -10.23360 -24.21141 H2O - O 24.99896 -8.422410 -25.64871 H2O - H 24.44567 -7.836250 -26.24057 H2O - H 25.74536 -7.878720 -25.26493 H2O - O 22.64218 -3.517260 -22.74298 H2O - H 22.03749 -4.313680 -22.73477 H2O - H 22.41103 -2.946280 -23.53073 H2O - O 23.93467 -26.62788 -26.35548 H2O - H 23.06813 -26.38414 -26.79101 H2O - H 24.33087 -25.80614 -25.94586 H2O - O 18.64380 -20.08217 -25.45826 H2O - H 17.95404 -20.38410 -24.80018 H2O - H 18.96189 -20.87553 -25.97729 H2O - O 18.99389 -14.23175 -22.03173 H2O - H 19.95799 -14.39130 -22.24399 H2O - H 18.71276 -13.36573 -22.44522 H2O - O 19.46438 -12.12082 -27.03896 H2O - H 18.50605 -12.27721 -26.79991 H2O - H 19.50725 -11.42691 -27.75775 H2O - O 24.32584 -10.06659 -29.74369 H2O - H 24.04705 -11.01911 -29.86610 H2O - H 23.61827 -9.588970 -29.22290 H2O - O 25.31383 -0.9141800 -30.65781 H2O - H 26.15474 -0.9353100 -31.19858 H2O - H 24.72173 -0.1905300 -31.01241 H2O - O 19.02416 -22.64748 -27.16324 H2O - H 19.47988 -23.20782 -26.47162 H2O - H 19.48142 -22.78621 -28.04168 H2O - O 20.42725 -23.31371 -29.65591 H2O - H 20.98105 -23.53923 -28.85439 H2O - H 20.95724 -22.71251 -30.25397 H2O - O 22.16723 -23.53934 -27.64000 H2O - H 22.28505 -23.33296 -26.66865 H2O - H 22.97744 -24.02672 -27.96563 H2O - O 17.39813 -21.08957 -29.14478 H2O - H 17.30436 -21.95206 -29.64208 H2O - H 18.36261 -20.82549 -29.13830 H2O - O 21.59790 -10.97727 -31.14939 H2O - H 22.12075 -11.76274 -30.81824 H2O - H 21.13029 -10.55250 -30.37421 H2O - O 24.19171 -6.537530 -27.50091 H2O - H 25.07010 -6.824260 -27.88328 H2O - H 24.18530 -5.540620 -27.42259 H2O - O 26.78711 -10.46259 -28.74413 H2O - H 25.88620 -10.61702 -29.14973 H2O - H 27.47190 -10.46211 -29.47287 H2O - O 25.41192 -2.310850 -34.30561 H2O - H 24.75653 -2.037950 -35.00988 H2O - H 24.94968 -2.908730 -33.65072 H2O - O 18.16632 -23.27788 -31.11039 H2O - H 19.12962 -23.32308 -30.84578 H2O - H 18.05595 -22.56338 -31.80126 H2O - O 16.78078 -24.21609 -26.91467 H2O - H 17.17515 -25.11761 -26.73654 H2O - H 17.42884 -23.68365 -27.45920 H2O - O 22.80760 -17.85917 -28.26444 H2O - H 23.05453 -18.73867 -28.67125 H2O - H 22.73127 -17.97329 -27.27391 H2O - O 22.42737 -20.48763 -28.91702 H2O - H 22.10163 -20.65001 -29.84843 H2O - H 21.84628 -20.99454 -28.28033 H2O - O 20.43626 -10.05516 -28.68294 H2O - H 19.67740 -9.493020 -28.35410 H2O - H 21.28501 -9.534200 -28.59231 H2O - O 19.41165 -9.132230 -35.08549 H2O - H 20.28799 -8.698120 -34.87674 H2O - H 18.75408 -8.423010 -35.33967 H2O - O 28.14781 -5.458090 -31.21691 H2O - H 27.77591 -4.932200 -30.45197 H2O - H 28.80978 -6.118040 -30.86157 H2O - O 23.57736 -1.084680 -36.54102 H2O - H 24.28242 -0.4611700 -36.87885 H2O - H 23.02436 -1.394050 -37.31465 H2O - O 23.92481 -3.503490 -39.86807 H2O - H 23.06015 -3.283260 -39.41657 H2O - H 24.12406 -2.794290 -40.54434 H2O - O 24.05900 -26.45355 -32.12498 H2O - H 23.20958 -25.93788 -32.01289 H2O - H 24.44217 -26.24990 -33.02593 H2O - O 25.94376 -25.89891 -34.17058 H2O - H 25.76151 -25.49049 -35.06500 H2O - H 26.80847 -26.39914 -34.21582 H2O - O 21.64932 -25.37110 -31.08642 H2O - H 20.98951 -26.11676 -30.99347 H2O - H 21.23341 -24.52916 -30.74269 H2O - O 24.64796 -16.86651 -31.26742 H2O - H 23.64991 -16.83166 -31.31907 H2O - H 24.92071 -16.85314 -30.30543 H2O - O 27.32163 -20.55349 -33.65378 H2O - H 27.49246 -21.03631 -32.79489 H2O - H 26.47044 -20.03575 -33.56769 H2O - O 18.85380 -14.97513 -34.85845 H2O - H 19.14139 -14.38858 -35.61558 H2O - H 18.96457 -14.47150 -34.00167 H2O - O 21.53890 -2.987260 -35.76366 H2O - H 22.20824 -2.244450 -35.77810 H2O - H 22.02506 -3.859200 -35.82167 H2O - O 29.03593 -4.030990 -35.36856 H2O - H 28.80566 -3.073510 -35.54238 H2O - H 28.20611 -4.516240 -35.09302 H2O - O 22.99282 -18.95260 -35.02251 H2O - H 22.16621 -18.40221 -35.13993 H2O - H 23.75234 -18.49444 -35.48428 H2O - O 25.48007 -17.61685 -35.82470 H2O - H 25.39358 -16.71551 -35.40033 H2O - H 26.44111 -17.89227 -35.80128 H2O - O 28.74627 -13.39467 -28.78889 H2O - H 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-36.97725 H2O - H 1.243700 11.96407 -37.38001 H2O - H 1.412840 12.84931 -36.02701 H2O - O 1.409920 26.27191 -40.07525 H2O - H 1.639160 25.96563 -40.99917 H2O - H 1.831520 27.16510 -39.91884 H2O - O 2.569400 24.20633 -38.49728 H2O - H 2.082000 24.95003 -38.95484 H2O - H 2.265810 24.16070 -37.54556 H2O - O 1.911460 2.380580 -34.92754 H2O - H 1.134780 1.972880 -35.40770 H2O - H 2.165320 1.786470 -34.16426 H2O - O 6.518600 7.207590 -40.22738 H2O - H 7.362750 7.258800 -39.69373 H2O - H 5.799150 6.815600 -39.65403 H2O - O 1.588740 14.89752 -38.73566 H2O - H 1.124500 14.33470 -38.05176 H2O - H 2.312240 15.42004 -38.28452 H2O - O 0.4326300 15.36693 -41.27242 H2O - H 0.6244200 15.11168 -40.32475 H2O - H 0.2396600 16.34748 -41.30844 H2O - O 4.838390 25.94507 -38.22630 H2O - H 4.081440 25.90201 -37.57425 H2O - H 5.697060 25.81245 -37.73121 H2O - O 2.046220 9.823640 -40.83722 H2O - H 2.195830 10.70940 -40.39785 H2O - H 2.404200 9.104730 -40.24139 H2O - O 0.8607000 4.615330 -40.23632 H2O - H 0.4328500 5.156070 -39.51206 H2O - H 0.4225700 4.840000 -41.10670 H2O - O 4.987730 20.56228 -22.15001 H2O - H 5.445080 21.21247 -21.54330 H2O - H 4.025890 20.49663 -21.88441 H2O - O 1.327950 22.13494 -22.81100 H2O - H 1.603090 22.18376 -23.77117 H2O - H 1.372510 23.05288 -22.41680 H2O - O 2.941010 15.51884 -22.08554 H2O - H 2.705580 16.22844 -22.74964 H2O - H 2.135550 15.32171 -21.52662 H2O - O 9.438460 17.13314 -24.16384 H2O - H 10.02689 17.79947 -23.70585 H2O - H 8.640650 17.60939 -24.53355 H2O - O 2.325390 19.68815 -21.79936 H2O - H 1.646640 18.98408 -22.00811 H2O - H 1.985180 20.56971 -22.12665 H2O - O 3.053890 26.87929 -23.07793 H2O - H 2.589590 26.31853 -23.76348 H2O - H 3.806130 26.34996 -22.68556 H2O - O 2.238690 21.15210 -26.39167 H2O - H 1.893320 20.25083 -26.65327 H2O - H 2.833890 21.49201 -27.11983 H2O - O 3.861020 25.04565 -27.02824 H2O - H 4.799180 24.71391 -26.92918 H2O - H 3.877330 26.04395 -27.08426 H2O - O 7.791440 17.37168 -27.98270 H2O - H 8.077210 17.42107 -28.93973 H2O - H 7.663250 16.41144 -27.73468 H2O - O 6.385520 21.69318 -29.39704 H2O - H 7.289370 21.51501 -29.00805 H2O - H 6.171880 20.97281 -30.05690 H2O - O 1.512610 9.167530 -28.20943 H2O - H 1.184020 9.363660 -27.28555 H2O - H 1.028080 9.757850 -28.85499 H2O - O 0.6373300 6.443520 -27.95311 H2O - H 1.280860 5.692890 -28.10283 H2O - H 1.133010 7.309610 -28.01787 H2O - O 0.7631600 9.704140 -25.67985 H2O - H 1.212410 8.895330 -25.30036 H2O - H 0.2044800 10.12622 -24.96591 H2O - O 2.113640 4.976920 -30.96392 H2O - H 2.184060 4.711390 -31.92544 H2O - H 2.239800 5.966440 -30.89364 H2O - O 3.979760 13.38899 -30.10708 H2O - H 4.570270 14.18098 -29.95200 H2O - H 3.025770 13.68186 -30.04286 H2O - O 6.240260 22.17224 -34.95936 H2O - H 5.379370 22.18541 -35.46799 H2O - H 6.381840 23.07069 -34.54375 H2O - O 8.840550 23.20685 -27.55447 H2O - H 9.566090 22.57395 -27.28421 H2O - H 9.047840 23.56332 -28.46549 H2O - O 6.727020 26.63772 -31.82950 H2O - H 5.796210 26.44696 -31.51774 H2O - H 7.359360 26.03737 -31.33987 H2O - O 7.292700 14.73734 -34.28885 H2O - H 6.457010 14.76746 -34.83723 H2O - H 7.284030 13.90461 -33.73523 H2O - O 4.436130 12.70032 -32.97480 H2O - H 4.073510 12.64129 -32.04474 H2O - H 5.410260 12.92111 -32.92658 H2O - O 7.823690 19.97917 -34.70941 H2O - H 8.713150 20.27078 -34.35752 H2O - H 7.273120 20.79098 -34.90392 H2O - O 4.769910 26.14717 -35.49488 H2O - H 5.467530 26.85543 -35.60308 H2O - H 5.203970 25.32049 -35.13684 H2O - O 8.914620 24.10285 -35.08149 H2O - H 8.538780 23.18265 -35.19092 H2O - H 9.825450 24.03179 -34.67487 H2O - O 2.265840 11.97028 -34.56548 H2O - H 3.152740 12.23863 -34.18945 H2O - H 1.628670 11.81924 -33.80970 H2O - O 7.668290 1.635900 -31.87857 H2O - H 6.892130 2.085460 -32.32069 H2O - H 7.530990 0.6461100 -31.91696 H2O - O 2.207640 18.88855 -39.81921 H2O - H 1.244180 18.66394 -39.96516 H2O - H 2.653690 18.98453 -40.70906 H2O - O 4.309210 19.60909 -34.78603 H2O - H 4.844490 18.82702 -34.46690 H2O - H 4.504820 19.75847 -35.75527 H2O - O 4.281710 22.00363 -37.12184 H2O - H 4.384020 22.55709 -37.94842 H2O - H 4.718850 21.11696 -37.27255 H2O - O 8.667050 0.9827200 -37.81013 H2O - H 7.933130 1.548100 -38.18656 H2O - H 9.218820 1.542230 -37.19166 H2O - O 4.417920 1.237850 -34.15433 H2O - H 5.145190 0.7779700 -34.66383 H2O - H 3.856700 1.760370 -34.79620 H2O - O 2.379890 4.806760 -33.62593 H2O - H 2.428250 3.830030 -33.83491 H2O - H 2.210840 5.308930 -34.47402 H2O - O 1.821170 6.009940 -36.27942 H2O - H 2.339020 5.276140 -36.71917 H2O - H 2.250260 6.885000 -36.50337 H2O - O 2.265830 12.71068 -40.40384 H2O - H 3.250590 12.85996 -40.49314 H2O - H 1.894700 13.38658 -39.76713 H2O - O 7.324070 25.50759 -37.06730 H2O - H 7.789960 26.35526 -37.32107 H2O - H 8.007560 24.84341 -36.76445 H2O - O 4.191350 26.33561 -40.75093 H2O - H 4.542190 25.97755 -39.88565 H2O - H 3.824030 27.25239 -40.59410 H2O - O 5.661910 0.9779300 -41.06995 H2O - H 4.861200 1.352520 -40.60245 H2O - H 5.353860 0.4447800 -41.85790 H2O - O 2.974150 3.015610 -39.75090 H2O - H 2.042080 3.321330 -39.94529 H2O - H 3.144360 3.107000 -38.76974 H2O - O 3.421710 4.023770 -36.97711 H2O - H 4.322610 3.627970 -37.15522 H2O - H 2.935830 3.438020 -36.32839 H2O - O 2.101620 10.41531 -37.23752 H2O - H 2.157500 10.46114 -36.24014 H2O - H 2.789020 9.768890 -37.56861 H2O - O 3.184230 7.691780 -39.35010 H2O - H 3.523400 7.602610 -38.41362 H2O - H 3.440520 6.873180 -39.86411 H2O - O 4.960130 14.46463 -24.46820 H2O - H 4.331560 14.62070 -23.70626 H2O - H 4.475840 14.63963 -25.32542 H2O - O 5.944900 3.135850 -21.62789 H2O - H 6.538140 3.149760 -22.43280 H2O - H 6.254280 3.839610 -20.98836 H2O - O 2.891380 14.63480 -26.33719 H2O - H 2.941660 13.81148 -26.90253 H2O - H 2.313200 14.44501 -25.54366 H2O - O 3.781090 10.54985 -23.76448 H2O - H 4.139840 10.90764 -22.90235 H2O - H 2.969710 11.07643 -24.01821 H2O - O 11.08084 21.76113 -27.10783 H2O - H 11.83973 22.40503 -27.20515 H2O - H 11.35811 20.87797 -27.48621 H2O - O 6.949270 0.9755900 -25.70903 H2O - H 6.822300 1.385140 -26.61244 H2O - H 7.253020 1.685810 -25.07395 H2O - O 2.201500 11.91707 -26.99994 H2O - H 1.990730 11.10651 -26.45354 H2O - H 1.362550 12.23313 -27.44297 H2O - O 6.113250 11.63490 -27.69852 H2O - H 6.428160 12.14693 -26.89936 H2O - H 5.113610 11.65313 -27.71850 H2O - O 6.817420 18.44482 -22.81725 H2O - H 6.398400 17.88183 -23.52962 H2O - H 6.236560 19.24244 -22.65473 H2O - O 6.201630 24.01207 -26.54411 H2O - H 6.123590 23.53554 -25.66842 H2O - H 6.995230 23.65344 -27.03562 H2O - O 4.722570 20.22453 -24.80635 H2O - H 4.679980 20.20956 -23.80737 H2O - H 3.808300 20.41431 -25.16424 H2O - O 4.783540 7.290880 -30.03258 H2O - H 5.258000 8.135300 -30.28129 H2O - H 3.965910 7.202080 -30.60143 H2O - O 2.648730 5.146310 -23.28032 H2O - H 2.690910 6.113000 -23.02786 H2O - H 3.451360 4.923260 -23.83353 H2O - O 7.362300 9.013250 -28.03057 H2O - H 7.008790 9.943150 -27.92898 H2O - H 6.837460 8.403210 -27.43693 H2O - O 1.318850 15.03740 -28.75451 H2O - H 0.4107200 14.64574 -28.90246 H2O - H 1.214340 15.97246 -28.41578 H2O - O 5.577280 25.00943 -29.54882 H2O - H 4.694910 25.19548 -29.11662 H2O - H 5.755990 24.02652 -29.50456 H2O - O 1.521700 25.64451 -32.83612 H2O - H 1.662480 25.86457 -33.80139 H2O - H 0.6230300 25.98291 -32.55704 H2O - O 2.865280 4.734180 -28.07835 H2O - H 2.659760 4.838550 -29.05142 H2O - H 2.604400 3.812320 -27.79180 H2O - O 8.739540 8.658300 -31.51966 H2O - H 8.476260 7.771600 -31.13960 H2O - H 9.634410 8.567770 -31.95670 H2O - O 1.619400 16.10309 -31.40683 H2O - H 1.123730 15.83993 -32.23451 H2O - H 1.179170 15.67364 -30.61830 H2O - O 8.605720 20.13863 -28.09825 H2O - H 8.380810 19.21698 -27.78205 H2O - H 9.502630 20.39269 -27.73632 H2O - O 6.446580 22.47678 -24.17882 H2O - H 7.402160 22.18489 -24.13791 H2O - H 5.878870 21.68692 -24.41080 H2O - O 10.45294 26.95454 -27.06982 H2O - H 10.46236 26.16479 -26.45646 H2O - H 9.505020 27.16367 -27.31005 H2O - O 4.386000 7.082820 -34.37674 H2O - H 4.243940 6.574930 -33.52711 H2O - H 5.366970 7.123850 -34.56652 H2O - O 1.351430 1.057410 -32.58055 H2O - H 1.416620 1.259350 -31.60333 H2O - H 1.728110 0.1460100 -32.74627 H2O - O 6.088040 15.56899 -29.69858 H2O - H 6.355110 15.82157 -30.62857 H2O - H 6.914640 15.43446 -29.15211 H2O - O 3.389450 16.33406 -37.32126 H2O - H 4.323410 16.44576 -37.66071 H2O - H 3.154780 17.12707 -36.75906 H2O - O 3.865070 17.56001 -31.56821 H2O - H 3.541150 18.37362 -31.08539 H2O - H 3.115530 16.90054 -31.62553 H2O - O 5.066250 19.46039 -37.66177 H2O - H 6.041490 19.49605 -37.88003 H2O - H 4.628700 18.78431 -38.25462 H2O - O 0.7003600 1.787310 -25.78908 H2O - H 0.1448300 2.464160 -26.27205 H2O - H 0.1215100 1.308100 -25.12931 H2O - O 7.260360 2.500690 -28.61974 H2O - H 8.124290 2.302450 -29.08268 H2O - H 6.622430 2.891540 -29.28328 H2O - O 3.779750 8.151370 -36.69524 H2O - H 3.950070 7.642510 -35.85141 H2O - H 4.525730 8.802730 -36.83394 H2O - O 5.900550 18.85599 -40.87244 H2O - H 5.674730 19.83011 -40.88180 H2O - H 5.820250 18.49846 -41.80289 H2O - O 6.834450 23.66047 -39.62770 H2O - H 7.702270 23.52851 -40.10674 H2O - H 6.945860 24.39364 -38.95684 H2O - O 10.63170 20.02857 -37.20263 H2O - H 10.92384 20.57248 -36.41599 H2O - H 11.28329 19.28199 -37.33701 H2O - O 6.594120 24.75047 -33.93595 H2O - H 7.509870 24.82954 -34.32985 H2O - H 6.538870 25.33994 -33.13006 H2O - O 7.202360 2.801030 -39.51843 H2O - H 7.911690 3.297630 -40.01866 H2O - H 6.924750 2.006410 -40.05836 H2O - O 9.259650 3.522170 -41.09504 H2O - H 9.720970 2.910860 -41.73808 H2O - H 9.149140 4.417800 -41.52590 H2O - O 5.739700 2.770000 -37.22114 H2O - H 6.391560 2.355890 -36.58586 H2O - H 6.179480 2.869110 -38.11376 H2O - O 5.958710 12.37048 -36.48766 H2O - H 5.325220 13.08964 -36.20217 H2O - H 6.081350 11.73045 -35.72916 H2O - O 8.711520 18.46549 -41.10081 H2O - H 7.797700 18.85838 -41.20370 H2O - H 9.071340 18.24676 -42.00783 H2O - O 5.319730 21.52651 -40.78067 H2O - H 4.375540 21.85133 -40.72587 H2O - H 5.881510 22.06381 -40.15161 H2O - O 11.64328 21.35053 -34.68174 H2O - H 10.93663 21.15783 -34.00092 H2O - H 11.77306 22.34042 -34.73898 H2O - O 9.605930 22.84850 -40.82341 H2O - H 9.786410 23.53242 -40.11653 H2O - H 9.762010 21.93903 -40.43804 H2O - O 6.937370 5.713340 -36.46077 H2O - H 6.370670 4.892870 -36.53619 H2O - H 7.882650 5.472430 -36.68081 H2O - O 5.715840 10.95046 -38.64991 H2O - H 5.337120 11.45609 -39.42509 H2O - H 5.720560 11.54780 -37.84793 H2O - O 4.117950 5.400710 -40.73425 H2O - H 3.700840 5.671770 -41.60175 H2O - H 3.640630 4.593790 -40.38635 H2O - O 5.055550 12.22507 -22.06771 H2O - H 6.014480 11.94224 -22.04660 H2O - H 4.941790 12.92309 -22.77470 H2O - O 7.046210 12.93097 -25.52343 H2O - H 7.998740 13.10006 -25.27025 H2O - H 6.452010 13.41117 -24.87818 H2O - O 10.02726 19.74593 -22.34036 H2O - H 9.665330 19.46407 -21.45179 H2O - H 9.265780 20.03474 -22.92066 H2O - O 7.568660 5.077480 -22.97620 H2O - H 6.850730 5.474810 -22.40461 H2O - H 7.849610 5.754590 -23.65634 H2O - O 7.742180 7.499370 -24.39847 H2O - H 7.870300 8.487940 -24.47790 H2O - H 7.016400 7.217840 -25.02615 H2O - O 5.582570 9.307700 -25.18502 H2O - H 5.045230 8.890820 -25.91814 H2O - H 4.956750 9.703620 -24.51301 H2O - O 2.046920 18.65498 -27.63673 H2O - H 2.152090 19.07773 -28.53685 H2O - H 2.698670 17.90067 -27.55775 H2O - O 3.594110 2.050690 -24.56668 H2O - H 2.843570 2.697600 -24.43179 H2O - H 3.412620 1.230210 -24.02457 H2O - O 5.836290 6.499670 -26.30154 H2O - H 5.170110 6.980960 -26.87125 H2O - H 5.345700 5.985710 -25.59786 H2O - O 8.566250 14.68397 -28.53769 H2O - H 8.686910 13.70674 -28.36313 H2O - H 8.936010 14.89700 -29.44206 H2O - O 7.228940 18.83845 -25.83515 H2O - H 7.284970 18.08440 -26.48958 H2O - H 6.330680 19.27000 -25.91813 H2O - O 8.970290 20.88137 -24.63765 H2O - H 9.819980 21.02409 -25.14526 H2O - H 8.334380 20.36741 -25.21338 H2O - O 9.538640 24.39291 -29.76785 H2O - H 9.140430 25.14862 -29.24791 H2O - H 10.39457 24.70318 -30.18150 H2O - O 7.901930 26.32351 -28.99186 H2O - H 7.150210 25.72736 -29.27388 H2O - H 7.526570 27.21348 -28.73290 H2O - O 7.103360 1.544240 -35.11025 H2O - H 7.870430 2.167080 -34.95638 H2O - H 7.352050 0.6376600 -34.76927 H2O - O 2.481670 7.631770 -31.63700 H2O - H 2.278480 7.130580 -32.47814 H2O - H 1.817680 8.372650 -31.53591 H2O - O 6.302820 16.51299 -32.24107 H2O - H 5.340010 16.77580 -32.17841 H2O - H 6.393290 15.78284 -32.91835 H2O - O 9.622930 11.82730 -27.65041 H2O - H 8.984020 11.07814 -27.47562 H2O - H 9.900210 12.22404 -26.77536 H2O - O 15.11242 25.65628 -28.00975 H2O - H 14.26491 26.16317 -28.16719 H2O - H 15.27572 25.60114 -27.02472 H2O - O 12.83881 26.87622 -32.98742 H2O - H 12.46086 26.85579 -33.91302 H2O - H 13.58640 27.53982 -32.96007 H2O - O 9.492680 2.878670 -34.88858 H2O - H 10.10582 3.247570 -35.58713 H2O - H 9.734710 3.278840 -34.00468 H2O - O 11.42308 2.985040 -37.14217 H2O - H 11.97145 2.165480 -36.97601 H2O - H 12.01657 3.787330 -37.07817 H2O - O 10.77453 2.802610 -25.26407 H2O - H 10.87232 3.590740 -25.87177 H2O - H 11.68281 2.432600 -25.06885 H2O - O 6.115300 9.417860 -31.60509 H2O - H 7.046020 9.052150 -31.60794 H2O - H 6.154810 10.39574 -31.39969 H2O - O 10.77952 15.78019 -38.32045 H2O - H 11.47773 16.46741 -38.11986 H2O - H 10.08842 15.80376 -37.59807 H2O - O 12.53957 14.61900 -40.03224 H2O - H 13.41001 14.40763 -39.58765 H2O - H 11.93629 15.05711 -39.36582 H2O - O 11.27712 15.54039 -33.32845 H2O - H 12.15545 15.90711 -33.02176 H2O - H 10.66725 15.46483 -32.53956 H2O - O 8.227960 16.28558 -39.28699 H2O - H 8.394370 17.10252 -39.83918 H2O - H 9.085980 15.78056 -39.19345 H2O - O 11.15782 27.06408 -35.08383 H2O - H 11.66881 27.31030 -35.90740 H2O - H 10.40175 27.70859 -34.96996 H2O - O 9.716950 5.739820 -36.60811 H2O - H 10.20498 6.512760 -36.20266 H2O - H 10.04343 5.608860 -37.54420 H2O - O 5.713160 4.766180 -29.50923 H2O - H 5.472810 4.530070 -28.56770 H2O - H 5.335370 5.667520 -29.72104 H2O - O 10.95645 9.494950 -37.83187 H2O - H 10.46607 10.15619 -38.39958 H2O - H 11.92533 9.515600 -38.07852 H2O - O 11.47018 10.88417 -34.51811 H2O - H 12.20638 10.55171 -35.10758 H2O - H 11.23795 11.81817 -34.78961 H2O - O 2.724420 22.28666 -40.50939 H2O - H 1.910700 21.71393 -40.41019 H2O - H 2.631040 23.08387 -39.91296 H2O - O 5.428770 16.75640 -39.23400 H2O - H 5.455040 17.31263 -40.06461 H2O - H 6.325750 16.33481 -39.10097 H2O - O 12.31766 22.45509 -38.15986 H2O - H 11.66659 21.72954 -37.93693 H2O - H 11.97106 23.32039 -37.79776 H2O - O 14.43092 6.534380 -37.46192 H2O - H 13.83895 7.039580 -36.83395 H2O - H 15.37356 6.594520 -37.13356 H2O - O 6.405010 8.855670 -36.95889 H2O - H 6.423020 9.525180 -37.70148 H2O - H 6.902860 8.038860 -37.25038 H2O - O 4.702330 14.51487 -35.35794 H2O - H 4.236160 14.01451 -34.62833 H2O - H 4.024490 15.04303 -35.86938 H2O - O 7.750020 13.48356 -38.87634 H2O - H 7.661380 14.44660 -39.13068 H2O - H 7.176920 13.30848 -38.07578 H2O - O 10.10435 20.39072 -39.94374 H2O - H 9.484470 19.65932 -40.22802 H2O - H 10.01375 20.52334 -38.95672 H2O - O 6.480400 17.68986 -35.15801 H2O - H 7.178230 16.97368 -35.14744 H2O - H 6.877690 18.53120 -34.79152 H2O - O 12.30854 20.26896 -41.33306 H2O - H 12.05331 20.80994 -42.13444 H2O - H 11.58405 20.34742 -40.64825 H2O - O 9.983830 24.51284 -38.87721 H2O - H 10.92828 24.74280 -39.11202 H2O - H 9.380510 25.22365 -39.23881 H2O - O 11.88886 4.366940 -40.34721 H2O - H 11.08439 3.783010 -40.23826 H2O - H 12.70677 3.791610 -40.34168 H2O - O 8.392280 9.784980 -40.71384 H2O - H 7.498530 9.337720 -40.67972 H2O - H 8.255020 10.77450 -40.75884 H2O - O 9.935550 11.85496 -39.03245 H2O - H 10.27801 12.00791 -38.10545 H2O - H 9.111080 12.40504 -39.16537 H2O - O 13.79652 23.19073 -41.19271 H2O - H 13.86196 22.20963 -41.01056 H2O - H 13.56660 23.32404 -42.15675 H2O - O 14.76530 3.258700 -39.63058 H2O - H 14.96684 2.475080 -40.21823 H2O - H 15.08959 4.090340 -40.08136 H2O - O 12.04841 11.67365 -40.77472 H2O - H 12.38227 12.60700 -40.64281 H2O - H 11.17821 11.57240 -40.29252 H2O - O 4.932920 4.491940 -24.66037 H2O - H 4.739180 3.512880 -24.72287 H2O - H 5.839180 4.615100 -24.25599 H2O - O 3.947950 16.77916 -27.64464 H2O - H 3.682030 15.82415 -27.51332 H2O - H 4.650440 16.82245 -28.35502 H2O - O 9.872780 14.56229 -23.44241 H2O - H 10.45249 14.54534 -22.62777 H2O - H 9.701540 15.51450 -23.69532 H2O - O 12.14620 24.11771 -22.44598 H2O - H 11.66514 23.78549 -23.25728 H2O - H 13.11639 24.21853 -22.66635 H2O - O 8.389550 2.903240 -24.34706 H2O - H 8.257680 3.863310 -24.10034 H2O - H 9.268850 2.809200 -24.81397 H2O - O 8.074240 4.994200 -26.91240 H2O - H 7.709500 4.243180 -27.46280 H2O - H 7.316790 5.441500 -26.43681 H2O - O 11.78973 18.16181 -25.99582 H2O - H 11.92575 18.35591 -25.02432 H2O - H 11.34502 17.27073 -26.08639 H2O - O 9.707210 19.68638 -30.59158 H2O - H 9.360770 20.09013 -29.74484 H2O - H 9.451740 18.71984 -30.61485 H2O - O 7.980550 25.93604 -25.36620 H2O - H 7.245860 25.30951 -25.62638 H2O - H 7.676190 26.87429 -25.53073 H2O - O 3.492030 7.793360 -22.76129 H2O - H 3.430880 8.051740 -21.79719 H2O - H 3.746910 8.599910 -23.29469 H2O - O 9.796620 7.868890 -28.01532 H2O - H 8.905690 8.322450 -28.03827 H2O - H 9.712860 6.973560 -28.45278 H2O - O 9.732670 11.72689 -31.21067 H2O - H 9.313990 10.82822 -31.34147 H2O - H 10.62453 11.60563 -30.77492 H2O - O 8.804490 17.03832 -30.81332 H2O - H 9.428250 16.26529 -30.92890 H2O - H 8.099180 16.99075 -31.52062 H2O - O 10.29153 24.61936 -25.02988 H2O - H 9.483170 25.20565 -24.97676 H2O - H 10.05128 23.78478 -25.52563 H2O - O 12.67265 26.75519 -28.61437 H2O - H 11.75090 26.89927 -28.25432 H2O - H 12.60445 26.27967 -29.49143 H2O - O 2.592490 1.824980 -27.45667 H2O - H 3.326330 2.054900 -26.81744 H2O - H 1.737670 1.734640 -26.94567 H2O - O 9.778590 2.275470 -30.06540 H2O - H 10.61829 1.974490 -30.51740 H2O - H 8.996430 1.864050 -30.53334 H2O - O 12.28398 3.024640 -27.96259 H2O - H 11.78297 3.824970 -27.63327 H2O - H 11.62694 2.308100 -28.19683 H2O - O 9.488100 9.125140 -35.30312 H2O - H 9.892590 9.920020 -34.85084 H2O - H 9.806560 9.097860 -36.25066 H2O - O 12.65738 20.06509 -31.09412 H2O - H 11.68537 19.92119 -30.90843 H2O - H 13.19207 19.58016 -30.40206 H2O - O 7.664160 22.84569 -31.55920 H2O - H 7.022020 22.38215 -30.94865 H2O - H 8.292220 23.39502 -31.00805 H2O - O 11.83357 24.28957 -35.02915 H2O - H 11.32458 25.12003 -34.80274 H2O - H 12.77617 24.54034 -35.24965 H2O - O 11.54786 5.187620 -26.27802 H2O - H 10.88081 5.745370 -26.77195 H2O - H 11.97073 5.747830 -25.56574 H2O - O 11.37562 6.348100 -33.66067 H2O - H 10.63015 5.686560 -33.57924 H2O - H 11.66911 6.616210 -32.74308 H2O - O 7.675820 5.979690 -31.77931 H2O - H 7.466570 6.285520 -32.70811 H2O - H 6.834010 5.649500 -31.35231 H2O - O 9.647600 15.30843 -35.88101 H2O - H 10.38113 15.28352 -35.20181 H2O - H 8.780150 15.11014 -35.42470 H2O - O 13.59263 19.86884 -33.53891 H2O - H 12.92385 20.38258 -34.07631 H2O - H 13.29659 19.85687 -32.58381 H2O - O 12.15418 25.10524 -30.72378 H2O - H 12.41341 25.74244 -31.44956 H2O - H 12.73371 24.29275 -30.78724 H2O - O 9.431800 21.29506 -32.83050 H2O - H 8.822400 21.93822 -32.36685 H2O - H 9.686660 20.57306 -32.18725 H2O - O 17.24416 26.58594 -36.77019 H2O - H 17.86280 26.81011 -36.01718 H2O - H 16.30696 26.56829 -36.42185 H2O - O 14.30877 3.282490 -34.47568 H2O - H 13.62930 2.640520 -34.12045 H2O - H 13.94419 3.711830 -35.30197 H2O - O 14.24695 3.985980 -37.08445 H2O - H 14.21003 4.985280 -37.07805 H2O - H 14.33211 3.673530 -38.03056 H2O - O 9.510560 4.330950 -32.63477 H2O - H 9.885950 3.835410 -31.85149 H2O - H 8.745950 4.894540 -32.32213 H2O - O 13.39518 6.274700 -30.44563 H2O - H 13.82424 5.902370 -31.26860 H2O - H 13.63753 5.696040 -29.66690 H2O - O 7.374380 11.94276 -33.50803 H2O - H 7.104320 11.06847 -33.91137 H2O - H 7.840780 11.76645 -32.64121 H2O - O 7.748620 18.97305 -37.95033 H2O - H 7.855150 17.97942 -37.98707 H2O - H 8.396400 19.34134 -37.28344 H2O - O 14.78694 21.46009 -37.85275 H2O - H 13.89008 21.86335 -38.03447 H2O - H 15.42601 22.19153 -37.61484 H2O - O 12.43205 25.34449 -39.42997 H2O - H 12.70494 24.47566 -39.84309 H2O - H 12.95369 26.08213 -39.85866 H2O - O 8.931130 26.93593 -40.14808 H2O - H 9.474710 26.68691 -40.94965 H2O - H 7.977390 27.04574 -40.42796 H2O - O 8.767570 7.633610 -38.64592 H2O - H 9.113910 7.228350 -37.79986 H2O - H 9.162690 8.546280 -38.75042 H2O - O 13.97523 5.891210 -39.98474 H2O - H 14.02050 6.225680 -39.04342 H2O - H 13.06802 5.501970 -40.14428 H2O - O 14.66168 24.95313 -35.66302 H2O - H 15.30794 24.34125 -36.11904 H2O - H 14.80925 24.89833 -34.67549 H2O - O 11.02237 8.938060 -25.68837 H2O - H 10.79669 8.549810 -26.58186 H2O - H 10.24050 9.469220 -25.36194 H2O - O 10.51085 26.05195 -21.61783 H2O - H 11.30032 25.49142 -21.86792 H2O - H 9.675930 25.54429 -21.83041 H2O - O 10.76808 2.679550 -22.20358 H2O - H 10.61916 1.749300 -22.53895 H2O - H 11.34497 3.168590 -22.85783 H2O - O 7.958760 10.12499 -25.14027 H2O - H 8.121330 11.10665 -25.23991 H2O - H 6.973800 9.956710 -25.17938 H2O - O 12.37256 18.88935 -23.35503 H2O - H 11.51772 19.18437 -22.92815 H2O - H 13.12252 19.43780 -22.98522 H2O - O 14.78589 20.37907 -22.65551 H2O - H 15.31101 20.39035 -21.80456 H2O - H 14.75220 21.30779 -23.02476 H2O - O 14.61526 4.837190 -24.42291 H2O - H 13.96938 5.581690 -24.25387 H2O - H 15.15177 5.055950 -25.23796 H2O - O 10.04391 8.280870 -22.87320 H2O - H 9.346640 7.896010 -23.47792 H2O - H 10.53993 7.530590 -22.43610 H2O - O 9.862180 12.61707 -25.02165 H2O - H 10.09062 11.96855 -24.29553 H2O - H 9.831610 13.53771 -24.63245 H2O - O 13.25620 23.70537 -27.12281 H2O - H 13.16134 24.57295 -26.63464 H2O - H 13.68320 23.88070 -28.00990 H2O - O 14.05756 21.68262 -25.10350 H2O - H 13.81821 22.14526 -25.95712 H2O - H 13.38179 20.96743 -24.92508 H2O - O 9.745820 5.005590 -29.10196 H2O - H 9.033450 5.084640 -28.40463 H2O - H 9.852650 4.041340 -29.34447 H2O - O 14.85322 10.76377 -25.95337 H2O - H 14.75191 10.56721 -26.92862 H2O - H 14.72028 9.916440 -25.43920 H2O - O 12.37911 6.760010 -24.24953 H2O - H 11.93930 6.370010 -23.44054 H2O - H 11.87682 7.579740 -24.52475 H2O - O 12.16908 14.46997 -29.12852 H2O - H 12.92965 14.71759 -28.52835 H2O - H 11.44806 14.05022 -28.57720 H2O - O 11.98699 19.25100 -28.39445 H2O - H 12.96936 19.22618 -28.57976 H2O - H 11.79386 18.66759 -27.60557 H2O - O 13.34220 25.94754 -25.45394 H2O - H 13.36468 26.90479 -25.16556 H2O - H 12.54405 25.50677 -25.04323 H2O - O 13.90153 5.577790 -33.31535 H2O - H 12.92491 5.593850 -33.52972 H2O - H 14.28178 4.702410 -33.61388 H2O - O 15.04099 11.47823 -32.36482 H2O - H 14.32038 10.78610 -32.32375 H2O - H 15.04751 11.98693 -31.50390 H2O - O 11.61253 8.530880 -30.14399 H2O - H 12.30594 7.826470 -30.29561 H2O - H 11.12280 8.322860 -29.29729 H2O - O 14.40829 18.84832 -29.59342 H2O - H 15.31152 19.21105 -29.82275 H2O - H 14.36459 17.89079 -29.87842 H2O - O 11.76253 2.111040 -32.71805 H2O - H 12.56653 1.941430 -32.14811 H2O - H 11.32761 1.235640 -32.92901 H2O - O 11.87241 11.37568 -29.23955 H2O - H 10.97920 11.56412 -28.83131 H2O - H 12.21929 10.51363 -28.87003 H2O - O 15.39833 19.89132 -35.67080 H2O - H 14.97550 20.40932 -36.41436 H2O - H 14.74434 19.81775 -34.91788 H2O - O 5.519960 9.925650 -34.53215 H2O - H 5.788380 9.413850 -35.34826 H2O - H 5.133250 9.288200 -33.86573 H2O - O 12.45481 18.08155 -37.63729 H2O - H 13.29650 17.85818 -38.12889 H2O - H 12.47292 17.62791 -36.74629 H2O - O 13.41422 9.807540 -38.73897 H2O - H 14.34252 9.587880 -39.03901 H2O - H 13.06670 10.56225 -39.29542 H2O - O 14.58433 16.46671 -38.44421 H2O - H 14.81856 15.52152 -38.21672 H2O - H 15.05394 16.71957 -39.29010 H2O - O 13.25464 16.48859 -35.58736 H2O - H 13.81063 15.86410 -36.13590 H2O - H 13.62957 16.52336 -34.66096 H2O - O 15.03272 20.35382 -40.42906 H2O - H 14.09967 20.01015 -40.53538 H2O - H 15.10241 20.82845 -39.55163 H2O - O 7.714680 7.134720 -34.25579 H2O - H 7.407510 6.602610 -35.04478 H2O - H 8.131260 7.983010 -34.58267 H2O - O 13.95971 0.6323600 -41.22266 H2O - H 13.10502 0.1618000 -41.44196 H2O - H 14.71950 0.1247400 -41.62892 H2O - O 7.844110 11.51440 -21.79261 H2O - H 8.662250 11.09264 -22.18346 H2O - H 8.090240 12.40954 -21.42091 H2O - O 14.61817 24.05613 -23.21979 H2O - H 15.57046 24.35986 -23.19007 H2O - H 14.52582 23.35674 -23.92854 H2O - O 13.27239 2.279590 -24.11976 H2O - H 13.78128 3.052160 -24.49944 H2O - H 13.50686 2.184560 -23.15229 H2O - O 13.70709 11.97131 -23.86634 H2O - H 14.12591 11.50588 -24.64606 H2O - H 13.05046 11.35140 -23.43676 H2O - O 14.17305 15.38943 -22.21908 H2O - H 14.35002 16.13020 -21.57105 H2O - H 14.61785 14.55799 -21.88613 H2O - O 14.91984 4.019970 -28.46614 H2O - H 15.71755 3.804240 -27.90301 H2O - H 14.12822 3.527750 -28.10411 H2O - O 12.79484 9.611460 -32.39560 H2O - H 12.23708 9.437420 -31.58405 H2O - H 12.19571 9.905080 -33.14048 H2O - O 11.24668 15.36625 -26.30663 H2O - H 11.99903 14.94453 -25.80055 H2O - H 10.38156 15.01650 -25.94711 H2O - O 14.09781 16.21552 -27.19979 H2O - H 13.50870 16.97732 -27.46927 H2O - H 13.79315 15.87226 -26.31134 H2O - O 13.88383 1.408800 -30.59974 H2O - H 14.74696 1.840970 -30.86096 H2O - H 14.02719 0.8870300 -29.75878 H2O - O 11.05588 5.889470 -21.69017 H2O - H 10.15740 6.201010 -21.38084 H2O - H 11.43820 5.275050 -21.00001 H2O - O 11.13865 12.88669 -36.82237 H2O - H 12.07714 13.18119 -37.00269 H2O - H 10.55611 13.69622 -36.74958 H2O - O 14.51778 16.35041 -33.08362 H2O - H 14.86830 17.24536 -33.35967 H2O - H 15.14895 15.64474 -33.40557 H2O - O 13.48023 22.63574 -31.13985 H2O - H 13.15535 21.69010 -31.12464 H2O - H 14.47852 22.63362 -31.08145 H2O - O 14.63372 12.56770 -29.58211 H2O - H 13.64991 12.41298 -29.67260 H2O - H 15.04713 11.76505 -29.15218 H2O - O 12.22148 7.263180 -36.10115 H2O - H 12.08429 7.237040 -35.11095 H2O - H 11.69931 8.028290 -36.47791 H2O - O 10.04015 14.65286 -30.77899 H2O - H 10.85472 14.56975 -30.20491 H2O - H 9.795850 13.74642 -31.12348 H2O - O 15.15340 8.145110 -33.09862 H2O - H 14.37727 8.514400 -32.58750 H2O - H 14.87464 7.287770 -33.53136 H2O - O 14.18692 12.94117 -36.84337 H2O - H 14.62202 12.79759 -37.73223 H2O - H 14.01736 12.05078 -36.42091 H2O - O 14.60194 10.11097 -21.61960 H2O - H 15.06077 10.88449 -22.05680 H2O - H 15.26834 9.614580 -21.06326 H2O - O 14.98014 3.938240 -21.79535 H2O - H 15.33484 3.925940 -22.73025 H2O - H 14.37414 4.726940 -21.69183 H2O - O 10.45050 11.01703 -22.86257 H2O - H 10.59480 10.07004 -23.14962 H2O - H 11.11101 11.23975 -22.14554 H2O - O 13.45294 14.63962 -24.72350 H2O - H 13.26238 13.70666 -24.41809 H2O - H 13.81029 15.16413 -23.95071 H2O - O 13.68780 10.32510 -36.05669 H2O - H 13.39856 10.15573 -36.99884 H2O - H 14.67634 10.18761 -35.99429 H2O - O 14.70268 8.220060 -25.06756 H2O - H 14.87597 7.667990 -25.88315 H2O - H 13.90941 7.844860 -24.58802 H2O - O 13.99733 16.24110 -30.36230 H2O - H 13.92990 16.30567 -31.35794 H2O - H 13.33382 15.56675 -30.03825 H2O - O 1.587420 20.36470 -37.40309 H2O - H 1.572970 19.68077 -38.13250 H2O - H 2.525990 20.68900 -37.28509 H2O - O 2.706920 19.71723 -30.21784 H2O - H 1.987200 19.99834 -30.85265 H2O - H 3.294140 20.50426 -30.02874 H2O - O 0.4737700 7.443480 -38.96120 H2O - H 1.462540 7.423970 -39.10938 H2O - H 6.1519999E-02 8.067510 -39.62500 H2O - O 2.050490 26.45270 -35.25598 H2O - H 3.044460 26.39615 -35.16202 H2O - H 1.700050 25.55179 -35.51202 H2O - O 1.545790 11.91192 -23.13986 H2O - H 2.035640 11.43653 -22.40907 H2O - H 0.6222600 11.53420 -23.20637 H2O - O 2.293100 17.12507 -24.19724 H2O - H 2.925140 17.55448 -24.84232 H2O - H 1.476690 16.83131 -24.69441 H2O - O 4.601720 23.98133 -22.62324 H2O - H 5.031270 23.32526 -23.24377 H2O - H 4.357650 23.50991 -21.77578 H2O - O 1.320710 23.78083 -26.87018 H2O - H 1.758400 22.88566 -26.78592 H2O - H 1.992890 24.43613 -27.21478 H2O - O 2.693280 24.17647 -24.60007 H2O - H 3.588000 24.22680 -24.15627 H2O - H 2.814860 24.30604 -25.58416 H2O - O 5.685030 19.80385 -31.40393 H2O - H 6.160000 19.81373 -32.28389 H2O - H 5.170670 18.94985 -31.32586 H2O - O 3.788920 22.06420 -28.53095 H2O - H 3.523370 22.57828 -29.34656 H2O - H 4.786480 22.06501 -28.46114 H2O - O 0.5993400 10.50594 -32.22602 H2O - H 1.3030000E-02 10.06602 -31.54580 H2O - H 0.7431800 9.871100 -32.98516 H2O - O 26.99287 3.224780 -23.27861 H2O - H 27.77813 3.494750 -23.83582 H2O - H 26.94699 3.821340 -22.47736 H2O - O 26.68460 12.73464 -31.79174 H2O - H 26.77993 12.52424 -32.76470 H2O - H 25.93730 12.18654 -31.41607 H2O - O 29.05961 14.46016 -35.33201 H2O - H 29.80222 15.10364 -35.14636 H2O - H 29.31920 13.88484 -36.10765 H2O - O 28.38974 9.381800 -35.48719 H2O - H 27.95160 8.614420 -35.01903 H2O - H 28.65247 10.06582 -34.80668 H2O - O 29.37610 17.95661 -41.27194 H2O - H 28.85352 17.91447 -42.12349 H2O - H 28.74247 18.10707 -40.51307 H2O - O 29.35679 6.160780 -36.83332 H2O - H 30.16620 6.109950 -36.24828 H2O - H 29.62014 6.557630 -37.71261 H2O - O 28.10505 7.786020 -40.79464 H2O - H 28.57755 7.572990 -39.93944 H2O - H 27.14981 7.501480 -40.71361 H2O - O 27.15281 11.55505 -25.51450 H2O - H 26.88967 11.96177 -26.38934 H2O - H 26.46533 10.87652 -25.25574 H2O - O 27.20314 8.558090 -25.09372 H2O - H 26.74660 8.607760 -25.98204 H2O - H 28.12922 8.205270 -25.22756 H2O - O 25.65901 11.10052 -28.50512 H2O - H 24.67591 11.01559 -28.34297 H2O - H 25.97781 11.95958 -28.10463 H2O - O 25.82025 15.14482 -30.71127 H2O - H 26.14867 14.24077 -30.98484 H2O - H 25.71068 15.70834 -31.53007 H2O - O 28.31100 6.986440 -29.13228 H2O - H 29.07908 6.580020 -28.63743 H2O - H 27.73426 7.480000 -28.48131 H2O - O 27.89159 5.739560 -31.71244 H2O - H 27.86050 6.265080 -30.86223 H2O - H 28.68236 5.128110 -31.68364 H2O - O 27.30261 1.654600 -31.23212 H2O - H 27.87111 0.8366700 -31.32047 H2O - H 26.47922 1.535220 -31.78691 H2O - O 28.40976 21.05188 -38.62980 H2O - H 28.82924 20.63697 -39.43720 H2O - H 28.46626 22.04676 -38.71358 H2O - O 29.18882 11.29769 -23.71536 H2O - H 28.47537 11.66951 -24.30928 H2O - H 28.76858 10.99099 -22.86134 H2O - O 28.00132 15.27522 -26.24359 H2O - H 27.33654 15.88134 -25.80692 H2O - H 28.70761 15.03881 -25.57629 H2O - O 29.11004 22.44519 -28.09302 H2O - H 28.70328 21.89858 -27.36107 H2O - H 29.78817 23.06256 -27.69427 H2O - O 17.13428 11.95622 -25.27152 H2O - H 17.09402 12.95340 -25.33481 H2O - H 16.27465 11.57742 -25.61439 H2O - O 14.83483 9.740370 -28.78625 H2O - H 14.55379 8.786790 -28.67811 H2O - H 15.42567 9.812190 -29.58983 H2O - O 17.35588 1.829020 -32.87072 H2O - H 16.81252 2.475900 -32.33565 H2O - H 16.73966 1.165620 -33.29518 H2O - O 15.32452 25.03369 -32.83541 H2O - H 14.83860 25.59956 -32.16933 H2O - H 15.51015 24.14119 -32.42433 H2O - O 17.68277 24.82521 -34.47556 H2O - H 18.52082 24.73590 -33.93732 H2O - H 16.89896 24.81080 -33.85473 H2O - O 19.61247 15.07956 -36.78752 H2O - H 18.86953 15.69970 -37.03946 H2O - H 20.47026 15.59344 -36.77631 H2O - O 16.02346 17.84549 -40.88809 H2O - H 16.32371 18.61131 -40.31944 H2O - H 15.57664 18.20819 -41.70589 H2O - O 16.70462 17.99329 -34.15628 H2O - H 17.64562 18.05877 -34.48828 H2O - H 16.11636 18.54626 -34.74635 H2O - O 16.16590 14.78352 -41.25174 H2O - H 17.15503 14.66311 -41.33615 H2O - H 15.97281 15.75059 -41.08593 H2O - O 14.93593 13.03166 -39.64788 H2O - H 15.59025 12.31421 -39.40885 H2O - H 15.30745 13.56541 -40.40754 H2O - O 15.27040 6.650460 -27.06377 H2O - H 15.90378 6.660410 -27.83754 H2O - H 14.68310 5.844640 -27.13947 H2O - O 15.40243 15.00246 -36.20314 H2O - H 14.89045 14.17321 -36.42727 H2O - H 15.90653 14.84913 -35.35321 H2O - O 16.08391 14.13918 -33.74069 H2O - H 16.90470 13.85877 -33.24301 H2O - H 15.31861 13.56633 -33.44716 H2O - O 16.22245 22.51735 -31.76941 H2O - H 16.82976 22.70982 -30.99861 H2O - H 16.55371 21.70171 -32.24375 H2O - O 19.03840 25.03627 -30.86330 H2O - H 19.37129 24.61350 -31.70619 H2O - H 19.81598 25.19669 -30.25532 H2O - O 21.00717 6.978210 -31.10551 H2O - H 20.33152 7.715420 -31.10130 H2O - H 21.33577 6.848700 -32.04106 H2O - O 22.28930 12.18083 -31.86775 H2O - H 22.02244 12.11295 -32.82909 H2O - H 21.57015 12.66345 -31.36784 H2O - O 19.51456 17.00829 -33.18391 H2O - H 20.26661 16.97857 -32.52546 H2O - H 19.66506 17.77387 -33.80940 H2O - O 17.00310 19.23988 -38.00996 H2O - H 16.39696 19.37811 -37.22670 H2O - H 17.85219 19.74402 -37.85222 H2O - O 18.65771 21.03182 -31.11499 H2O - H 17.90215 20.37796 -31.07498 H2O - H 18.89166 21.31007 -30.18341 H2O - O 16.38841 23.35274 -36.97899 H2O - H 16.17567 24.04770 -37.66585 H2O - H 17.31632 23.50886 -36.64045 H2O - O 14.79090 1.336700 -37.33590 H2O - H 14.69785 2.252190 -36.94446 H2O - H 15.45705 1.371840 -38.08089 H2O - O 16.93949 4.072800 -34.48009 H2O - H 16.09864 3.690130 -34.86288 H2O - H 17.25210 3.481910 -33.73636 H2O - O 16.45542 6.180270 -41.14629 H2O - H 16.12788 5.725310 -41.97438 H2O - H 15.66607 6.466340 -40.60307 H2O - O 15.96008 9.758790 -39.41800 H2O - H 15.87020 9.585420 -40.39875 H2O - H 16.77044 9.280220 -39.07993 H2O - O 18.35216 8.442110 -38.56396 H2O - H 19.00917 9.115700 -38.22543 H2O - H 18.75660 7.961480 -39.34206 H2O - O 18.43383 4.848660 -22.84134 H2O - H 18.73274 4.366800 -23.66502 H2O - H 17.73241 5.514650 -23.09525 H2O - O 21.34224 25.69607 -26.91235 H2O - H 21.39306 26.69449 -26.93641 H2O - H 22.02703 25.35478 -26.26847 H2O - O 15.64251 17.89948 -23.85997 H2O - H 15.15038 18.75731 -23.71180 H2O - H 15.92584 17.53416 -22.97325 H2O - O 25.65118 26.87732 -27.69829 H2O - H 25.19942 27.49293 -27.05258 H2O - H 25.09052 26.80936 -28.52355 H2O - O 19.27140 10.54876 -26.65381 H2O - H 18.57507 11.16135 -26.27985 H2O - H 19.09160 9.620650 -26.32780 H2O - O 18.01142 19.00602 -27.47711 H2O - H 17.61178 18.19591 -27.90607 H2O - H 18.17876 18.80875 -26.51115 H2O - O 19.06716 24.02006 -26.29935 H2O - H 19.81867 24.61019 -26.59427 H2O - H 19.03954 23.21466 -26.89144 H2O - O 21.26710 25.80337 -29.61644 H2O - H 21.22855 25.50677 -28.66222 H2O - H 22.10874 25.45370 -30.02799 H2O - O 15.84849 3.278340 -30.82528 H2O - H 16.60731 3.877340 -30.56957 H2O - H 15.18683 3.259930 -30.07570 H2O - O 20.48069 10.92488 -29.07006 H2O - H 19.83993 10.81561 -28.31013 H2O - H 21.41365 10.87166 -28.71404 H2O - O 22.64172 19.71083 -28.53998 H2O - H 23.21463 20.44141 -28.16847 H2O - H 22.33259 19.97748 -29.45285 H2O - O 24.16084 23.68434 -33.07315 H2O - H 24.40409 23.16285 -33.89100 H2O - H 24.25770 23.09177 -32.27348 H2O - O 19.23750 21.21850 -37.84048 H2O - H 18.51906 21.29099 -37.14869 H2O - H 19.10501 21.94154 -38.51847 H2O - O 21.76485 22.23335 -37.26531 H2O - H 21.95456 22.27473 -38.24628 H2O - H 20.85673 21.83712 -37.12997 H2O - O 17.39603 25.10251 -24.52547 H2O - H 17.64044 26.06911 -24.44824 H2O - H 18.05431 24.65169 -25.12832 H2O - O 16.55988 9.128100 -30.86587 H2O - H 16.79815 8.156970 -30.85470 H2O - H 16.80135 9.508060 -31.75880 H2O - O 25.30135 6.357970 -28.68012 H2O - H 24.39164 6.527040 -29.05939 H2O - H 25.83346 5.831810 -29.34346 H2O - O 16.52560 19.53863 -31.30438 H2O - H 16.92017 18.63426 -31.14182 H2O - H 16.13486 19.55816 -32.22467 H2O - O 22.09908 21.41297 -31.07731 H2O - H 23.05831 21.59315 -31.29508 H2O - H 21.52348 21.89486 -31.73797 H2O - O 17.55907 16.59948 -37.85860 H2O - H 17.38973 17.56557 -38.05354 H2O - H 16.93596 16.30364 -37.13458 H2O - O 27.75249 22.28184 -34.01535 H2O - H 28.35246 21.53290 -34.29665 H2O - H 28.01112 22.57217 -33.09404 H2O - O 17.82291 21.12486 -35.45993 H2O - H 18.07999 21.67674 -34.66663 H2O - H 16.85817 20.87461 -35.37839 H2O - O 19.27592 24.41645 -36.73210 H2O - H 18.76864 24.73742 -35.93232 H2O - H 20.25495 24.47998 -36.53852 H2O - O 17.61823 10.77207 -33.16530 H2O - H 16.68270 10.87563 -32.82756 H2O - H 18.00861 11.68059 -33.31425 H2O - O 16.30169 9.581150 -35.92217 H2O - H 16.62641 8.903210 -36.58168 H2O - H 16.50620 9.255290 -34.99913 H2O - O 19.55972 16.15879 -39.94855 H2O - H 18.87636 16.37833 -39.25226 H2O - H 19.73440 15.17437 -39.92836 H2O - O 23.34713 16.61187 -38.71601 H2O - H 23.53693 15.64776 -38.53034 H2O - H 22.96045 17.02766 -37.89285 H2O - O 21.76617 22.26716 -39.95860 H2O - H 20.86062 22.68436 -40.03562 H2O - H 21.82499 21.50531 -40.60367 H2O - O 20.08855 21.70411 -33.46605 H2O - H 19.69574 21.29524 -32.64232 H2O - H 20.67117 21.02647 -33.91479 H2O - O 19.49902 27.45942 -40.76800 H2O - H 19.31215 28.17347 -40.09330 H2O - H 18.65037 26.96510 -40.95630 H2O - O 19.16958 0.8288200 -35.37503 H2O - H 19.12881 1.101810 -34.41388 H2O - H 19.07768 -0.1653700 -35.43098 H2O - O 18.40289 4.527990 -38.44938 H2O - H 17.52360 4.366610 -38.89749 H2O - H 18.64124 3.720950 -37.90912 H2O - O 20.23140 8.919420 -36.55220 H2O - H 19.60633 8.906600 -35.77173 H2O - H 20.33361 7.986520 -36.89752 H2O - O 20.22172 13.35400 -38.88707 H2O - H 20.70444 12.60651 -38.43074 H2O - H 19.91004 14.00518 -38.19510 H2O - O 19.19662 6.530670 -40.93972 H2O - H 19.39993 6.060390 -41.79850 H2O - H 18.20521 6.629820 -40.85444 H2O - O 20.38708 18.68906 -40.46658 H2O - H 20.35832 17.69156 -40.40205 H2O - H 20.49991 19.06748 -39.54784 H2O - O 23.75652 1.769920 -40.41340 H2O - H 23.09123 1.108280 -40.06754 H2O - H 23.61469 2.642600 -39.94614 H2O - O 17.46188 11.20876 -22.46628 H2O - H 17.24855 11.50306 -23.39788 H2O - H 18.09502 11.86662 -22.05842 H2O - O 16.95876 7.339980 -23.73477 H2O - H 17.08542 7.984180 -22.98047 H2O - H 16.10342 7.558960 -24.20430 H2O - O 16.70336 16.18789 -27.40901 H2O - H 15.74462 16.34814 -27.17419 H2O - H 16.74237 15.61056 -28.22459 H2O - O 21.05694 23.15132 -24.63770 H2O - H 20.26482 23.20599 -25.24561 H2O - H 21.59845 22.34836 -24.88677 H2O - O 19.54846 1.363900 -22.05149 H2O - H 19.12099 2.184980 -22.42977 H2O - H 20.43211 1.226320 -22.49895 H2O - O 16.26528 14.97864 -29.74221 H2O - H 15.51644 15.63147 -29.85642 H2O - H 15.87878 14.07640 -29.55096 H2O - O 22.04832 20.06437 -34.98450 H2O - H 22.26251 20.33130 -35.92411 H2O - H 22.90364 19.96064 -34.47690 H2O - O 18.43892 21.91704 -28.20761 H2O - H 18.21598 21.00379 -27.86663 H2O - H 17.61058 22.32979 -28.58641 H2O - O 23.65876 25.86060 -25.49022 H2O - H 23.50010 26.65991 -26.06982 H2O - H 24.22340 26.13498 -24.71182 H2O - O 17.44533 0.9432500 -26.10769 H2O - H 18.00498 0.1226400 -26.22341 H2O - H 16.48480 0.6985200 -26.23993 H2O - O 18.51042 8.469310 -34.28608 H2O - H 18.33712 7.692850 -33.68021 H2O - H 18.28509 9.313330 -33.79941 H2O - O 19.87377 3.769910 -25.34827 H2O - H 19.73834 2.779400 -25.32474 H2O - H 20.80614 3.974030 -25.04990 H2O - O 16.48741 14.61685 -25.36891 H2O - H 16.55673 15.16136 -26.20479 H2O - H 15.53143 14.59768 -25.07613 H2O - O 22.06658 20.95694 -25.43833 H2O - H 22.00843 20.15948 -24.83777 H2O - H 22.48843 20.67927 -26.30143 H2O - O 24.26739 24.03141 -27.85671 H2O - H 23.87061 24.28271 -28.73955 H2O - H 24.17084 24.80408 -27.22929 H2O - O 16.85601 23.85401 -29.35195 H2O - H 17.39405 24.37647 -30.01342 H2O - H 16.20935 24.47157 -28.90422 H2O - O 17.37605 6.520510 -32.98657 H2O - H 16.66695 7.221430 -33.06324 H2O - H 17.18251 5.794000 -33.64591 H2O - O 20.32055 13.60423 -30.31299 H2O - H 20.41678 12.73863 -29.82159 H2O - H 20.46583 14.35653 -29.67039 H2O - O 20.90390 8.491910 -23.79937 H2O - H 20.35941 8.024050 -24.49553 H2O - H 20.36945 9.252520 -23.43081 H2O - O 17.65655 17.13941 -30.89733 H2O - H 18.14933 17.01592 -31.75867 H2O - H 17.31269 16.25090 -30.59349 H2O - O 24.23802 19.99692 -33.35954 H2O - H 24.89064 19.43630 -32.84986 H2O - H 24.70851 20.81314 -33.69484 H2O - O 24.99496 21.94812 -31.19207 H2O - H 25.47636 22.52428 -30.53155 H2O - H 25.53450 21.12121 -31.35062 H2O - O 21.10361 19.15603 -37.70845 H2O - H 22.08669 19.33876 -37.72084 H2O - H 20.61824 19.99058 -37.96910 H2O - O 23.54844 24.73372 -30.45624 H2O - H 23.57862 24.29635 -31.35501 H2O - H 24.08644 25.57598 -30.49041 H2O - O 24.26450 23.48386 -37.12679 H2O - H 24.41188 23.94723 -38.00061 H2O - H 23.37520 23.02718 -37.15110 H2O - O 26.31868 8.678470 -27.54674 H2O - H 26.05553 9.554360 -27.95118 H2O - H 25.74958 7.957740 -27.94257 H2O - O 25.48873 4.450470 -30.77843 H2O - H 26.41877 4.596450 -31.11565 H2O - H 24.85410 4.969900 -31.35065 H2O - O 18.66346 14.20004 -32.75705 H2O - H 19.05601 15.07751 -33.03264 H2O - H 19.03117 13.95059 -31.86119 H2O - O 22.73189 14.19121 -34.38160 H2O - H 22.75276 14.41955 -33.40824 H2O - H 22.25516 14.92031 -34.87265 H2O - O 23.82116 13.66657 -37.71675 H2O - H 23.71720 12.88894 -38.33682 H2O - H 23.52739 13.38968 -36.80186 H2O - O 24.97171 22.09712 -34.95733 H2O - H 24.70650 22.43078 -35.86195 H2O - H 25.96754 22.14151 -34.87759 H2O - O 20.19915 24.29686 -33.27153 H2O - H 20.99167 24.62785 -33.78375 H2O - H 20.14440 23.30330 -33.37075 H2O - O 25.51431 21.19728 -39.20436 H2O - H 26.44779 20.87290 -39.05136 H2O - H 25.45880 22.15750 -38.93068 H2O - O 21.66613 26.81261 -39.22503 H2O - H 21.12711 27.20041 -38.47732 H2O - H 21.12707 26.85629 -40.06617 H2O - O 21.75838 4.650630 -36.22321 H2O - H 22.04683 3.695250 -36.15970 H2O - H 22.54489 5.206670 -36.49194 H2O - O 20.06337 1.397590 -37.81106 H2O - H 19.83898 1.271250 -36.84478 H2O - H 20.95326 1.848820 -37.87806 H2O - O 19.84406 9.238520 -31.26839 H2O - H 19.92132 9.765000 -30.42172 H2O - H 19.79060 9.874240 -32.03846 H2O - O 18.01529 11.71199 -37.14244 H2O - H 18.52493 12.06774 -36.35904 H2O - H 17.36713 11.02297 -36.81819 H2O - O 25.18839 18.59257 -40.29916 H2O - H 24.49131 17.87792 -40.24117 H2O - H 24.85255 19.40816 -39.82796 H2O - O 15.78188 24.20858 -39.49801 H2O - H 16.44116 23.77024 -40.10892 H2O - H 14.86921 23.85514 -39.70320 H2O - O 17.13095 26.64175 -39.68563 H2O - H 17.47288 26.56547 -38.74900 H2O - H 16.55442 25.84884 -39.88292 H2O - O 26.03044 11.98126 -39.96011 H2O - H 27.02366 11.90245 -40.04561 H2O - H 25.64818 12.21279 -40.85468 H2O - O 17.03112 6.731220 -36.70020 H2O - H 17.64981 7.345830 -37.18956 H2O - H 17.46999 5.837060 -36.61152 H2O - O 24.27213 10.89104 -38.18151 H2O - H 24.79194 11.31109 -38.92540 H2O - H 24.91050 10.59169 -37.47237 H2O - O 28.50618 10.46153 -40.10492 H2O - H 29.50386 10.41831 -40.05234 H2O - H 28.16708 9.602980 -40.48951 H2O - O 24.78208 6.387060 -40.43929 H2O - H 24.08943 5.667820 -40.38504 H2O - H 24.32177 7.271350 -40.51768 H2O - O 20.86819 9.112930 -40.19010 H2O - H 20.46305 8.301500 -40.61135 H2O - H 20.21348 9.866520 -40.24898 H2O - O 18.86112 11.18875 -39.89867 H2O - H 18.46373 11.13217 -38.98277 H2O - H 19.13278 12.13517 -40.07329 H2O - O 22.45303 15.67165 -41.35107 H2O - H 21.56557 15.93801 -41.72720 H2O - H 22.54682 16.06741 -40.43752 H2O - O 18.47671 23.02283 -22.95475 H2O - H 19.42974 23.10485 -23.24630 H2O - H 18.01268 23.89223 -23.12453 H2O - O 17.91047 15.81862 -23.57774 H2O - H 17.44426 15.37824 -24.34502 H2O - H 18.33445 16.66432 -23.90183 H2O - O 18.38060 18.52426 -24.86792 H2O - H 17.41993 18.60156 -24.60120 H2O - H 18.86903 19.33660 -24.54927 H2O - O 22.50984 4.495540 -24.75366 H2O - H 23.05402 5.279900 -25.05142 H2O - H 23.10379 3.861800 -24.25808 H2O - O 22.45085 6.837000 -22.50744 H2O - H 21.64556 7.361560 -22.78377 H2O - H 22.30747 5.877140 -22.74849 H2O - O 21.22924 18.72652 -23.77401 H2O - H 20.72175 18.79379 -22.91498 H2O - H 20.97581 17.87400 -24.23115 H2O - O 24.92763 19.65935 -25.55759 H2O - H 24.40954 20.28098 -26.14509 H2O - H 25.82083 20.06668 -25.36715 H2O - O 22.92449 24.64700 -22.91818 H2O - H 22.38045 23.84141 -22.68356 H2O - H 22.63791 24.97765 -23.81738 H2O - O 23.65524 0.9360100 -26.51289 H2O - H 22.80837 1.021810 -27.03773 H2O - H 24.04711 1.846930 -26.38384 H2O - O 18.73640 8.005340 -25.67762 H2O - H 17.94409 7.901740 -25.07636 H2O - H 18.96756 7.111420 -26.06164 H2O - O 18.98239 13.64392 -22.18139 H2O - H 19.93437 13.75885 -22.46513 H2O - H 18.47705 14.47694 -22.40660 H2O - O 19.70554 15.84649 -27.03692 H2O - H 18.70792 15.88538 -26.97998 H2O - H 20.04176 16.72036 -27.38808 H2O - O 24.36910 17.77404 -29.67082 H2O - H 23.92498 16.87958 -29.72286 H2O - H 23.83693 18.36220 -29.06184 H2O - O 24.98709 26.89690 -30.41464 H2O - H 25.95767 27.12331 -30.49654 H2O - H 24.48985 27.33866 -31.16136 H2O - O 18.92063 5.394030 -27.32706 H2O - H 19.34776 4.894010 -26.57371 H2O - H 19.32810 5.088390 -28.18762 H2O - O 20.54728 4.831060 -29.47889 H2O - H 21.23652 4.615910 -28.78705 H2O - H 20.91300 5.533620 -30.08936 H2O - O 22.32281 4.347860 -27.61963 H2O - H 22.33506 4.214550 -26.62863 H2O - H 23.23872 4.169630 -27.97928 H2O - O 16.80651 6.755420 -29.35462 H2O - H 16.98586 5.851650 -29.74324 H2O - H 17.67017 7.255630 -29.29221 H2O - O 21.40666 17.06288 -31.17550 H2O - H 21.95028 16.34338 -30.74330 H2O - H 21.06514 17.67830 -30.46513 H2O - O 24.05681 21.52150 -27.45992 H2O - H 24.97300 21.15378 -27.61923 H2O - H 24.08417 22.51430 -27.57656 H2O - O 26.78685 17.52200 -28.56617 H2O - H 25.93183 17.31295 -29.04076 H2O - H 27.54867 17.37707 -29.19754 H2O - O 25.40445 25.75548 -34.51890 H2O - H 25.29387 25.07542 -35.24367 H2O - H 25.05206 25.37446 -33.66412 H2O - O 18.09585 4.954310 -30.84972 H2O - H 19.06071 4.700860 -30.78039 H2O - H 17.99967 5.666030 -31.54557 H2O - O 16.93546 3.565970 -26.87055 H2O - H 17.35510 2.688370 -26.63875 H2O - H 17.65986 4.237950 -27.02448 H2O - O 23.12491 10.25567 -28.10173 H2O - H 23.04872 9.348950 -28.51653 H2O - H 23.01434 10.16662 -27.11186 H2O - O 22.65897 7.759240 -28.87013 H2O - H 22.40777 7.597220 -29.82441 H2O - H 22.25491 7.040080 -28.30484 H2O - O 20.28943 18.12161 -29.04344 H2O - H 19.55873 18.46972 -28.45616 H2O - H 21.14739 18.56686 -28.78720 H2O - O 19.57264 18.95551 -35.26268 H2O - H 20.44544 19.43492 -35.17109 H2O - H 18.83309 19.62842 -35.24691 H2O - O 28.25300 22.81546 -31.57236 H2O - H 28.12939 23.44691 -30.80685 H2O - H 28.86343 22.07740 -31.28488 H2O - O 23.76002 26.91078 -36.38456 H2O - H 24.28227 26.77017 -35.54344 H2O - H 24.32151 26.62875 -37.16249 H2O - O 23.86222 24.72108 -39.51617 H2O - H 23.21313 25.48059 -39.47350 H2O - H 23.46901 23.99341 -40.07821 H2O - O 24.10802 1.328800 -32.16999 H2O - H 23.44434 2.032750 -31.91700 H2O - H 24.60777 1.634590 -32.98038 H2O - O 25.76226 2.002660 -34.28973 H2O - H 25.43065 2.714640 -34.90870 H2O - H 26.69554 1.757620 -34.55229 H2O - O 21.60826 2.778060 -30.95258 H2O - H 20.84351 2.141240 -30.85453 H2O - H 21.30644 3.688700 -30.67036 H2O - O 24.77076 11.14576 -31.15866 H2O - H 23.81921 11.21250 -31.45885 H2O - H 24.80808 11.30154 -30.17157 H2O - O 27.04714 7.326760 -33.88387 H2O - H 27.41889 6.701810 -33.19740 H2O - H 26.26069 7.803980 -33.49177 H2O - O 18.97575 12.91222 -35.00340 H2O - H 19.10358 13.56721 -35.74815 H2O - H 18.81360 13.41711 -34.15559 H2O - O 21.82577 24.90409 -35.66226 H2O - H 22.54971 25.57097 -35.83883 H2O - H 22.19827 23.98455 -35.78755 H2O - O 29.02333 24.36727 -34.95649 H2O - H 28.57527 25.20935 -34.65626 H2O - H 28.39698 23.60107 -34.81285 H2O - O 23.00652 8.951660 -35.01520 H2O - H 22.31821 9.676990 -35.02666 H2O - H 23.76295 9.216880 -35.61309 H2O - O 25.43944 10.20925 -35.67530 H2O - H 25.43220 11.12626 -35.27651 H2O - H 26.37410 9.854680 -35.64902 H2O - O 28.70899 14.70977 -28.77343 H2O - H 28.41385 15.20566 -27.95674 H2O - H 28.03173 14.00469 -28.98364 H2O - O 21.34816 11.47043 -34.46223 H2O - H 21.99649 11.70720 -35.18584 H2O - H 20.45903 11.87101 -34.68358 H2O - O 21.68014 17.03441 -35.85414 H2O - H 21.36094 17.75195 -36.47321 H2O - H 21.91720 17.44965 -34.97586 H2O - O 24.00311 19.60742 -37.42857 H2O - H 24.61059 18.92819 -37.01672 H2O - H 24.53626 20.17965 -38.05170 H2O - O 29.12728 20.70653 -35.55048 H2O - H 30.01565 20.54293 -35.97947 H2O - H 28.50403 21.08354 -36.23562 H2O - O 28.41848 3.724340 -38.00686 H2O - H 28.17931 4.029490 -38.92864 H2O - H 28.96016 4.437870 -37.56250 H2O - O 20.57641 6.337490 -37.89023 H2O - H 20.84415 5.727640 -37.14431 H2O - H 19.77145 5.955680 -38.34439 H2O - O 21.69350 11.25440 -37.21037 H2O - H 22.60872 10.94281 -37.46586 H2O - H 21.10050 10.45635 -37.10323 H2O - O 26.49624 14.65032 -38.24035 H2O - H 25.52785 14.40124 -38.22731 H2O - H 26.94581 14.15404 -38.98305 H2O - O 19.06640 23.29698 -39.48031 H2O - H 19.08975 23.83979 -38.64078 H2O - H 19.02142 23.91756 -40.26317 H2O - O 21.83799 4.515980 -40.13179 H2O - H 21.61497 5.061440 -39.32387 H2O - H 20.99872 4.097190 -40.47856 H2O - O 26.98611 1.355290 -38.48569 H2O - H 27.49819 2.213710 -38.45580 H2O - H 27.61609 0.6129900 -38.71396 H2O - O 22.64002 12.98885 -40.65075 H2O - H 22.53506 13.89353 -41.06373 H2O - H 21.79805 12.75859 -40.16284 H2O - O 21.20639 16.30664 -24.75994 H2O - H 21.25942 15.71109 -23.95837 H2O - H 20.80580 15.79115 -25.51744 H2O - O 25.03530 19.17800 -22.98183 H2O - H 24.79782 19.50910 -23.89506 H2O - H 24.19807 18.89158 -22.51599 H2O - O 25.34278 26.17733 -23.36238 H2O - H 24.55910 25.65053 -23.03324 H2O - H 26.13647 25.96234 -22.79331 H2O - O 24.50832 11.81503 -23.51418 H2O - H 25.00212 11.04563 -23.10899 H2O - H 24.88442 12.66656 -23.14888 H2O - O 24.16101 2.813150 -23.24186 H2O - H 25.12322 3.019610 -23.06428 H2O - H 23.80359 2.269060 -22.48277 H2O - O 23.57963 7.091790 -24.87112 H2O - H 23.53891 7.301410 -23.89418 H2O - H 23.74927 7.938850 -25.37482 H2O - O 22.76420 10.20397 -25.23574 H2O - H 22.19442 9.541260 -24.74978 H2O - H 23.43149 10.58469 -24.59560 H2O - O 22.87157 17.66197 -33.33143 H2O - H 22.19471 17.62935 -32.59604 H2O - H 23.24401 18.58850 -33.38463 H2O - O 23.72326 17.28750 -25.26279 H2O - H 22.73484 17.29913 -25.11146 H2O - H 24.04414 18.22926 -25.36337 H2O - O 26.70323 23.33465 -29.28956 H2O - H 27.50542 23.06413 -28.75729 H2O - H 25.90596 23.34609 -28.68605 H2O - O 27.71307 25.63780 -26.47768 H2O - H 26.86017 25.85119 -26.95414 H2O - H 28.38521 26.34763 -26.68833 H2O - O 19.71108 0.9426700 -30.73166 H2O - H 19.63974 -1.9900000E-03 -30.41145 H2O - H 18.97694 1.115820 -31.38822 H2O - O 26.25710 2.745770 -25.97319 H2O - H 26.21051 3.720210 -26.19296 H2O - H 26.00802 2.620590 -25.01283 H2O - O 25.82275 6.176080 -22.62175 H2O - H 25.38594 5.980830 -21.74364 H2O - H 26.76905 5.854500 -22.58858 H2O - O 21.63623 14.00347 -23.35897 H2O - H 22.36289 14.05716 -22.67407 H2O - H 21.93185 13.39339 -24.09410 H2O - O 21.99756 14.05792 -27.82254 H2O - H 21.80748 13.39465 -27.09870 H2O - H 21.32491 14.79580 -27.76711 H2O - O 25.95659 19.30580 -31.31815 H2O - H 26.64087 18.68766 -31.70501 H2O - H 25.33508 18.77638 -30.74070 H2O - O 29.47949 20.64817 -30.09561 H2O - H 29.11578 19.79497 -29.72176 H2O - H 29.48384 21.33960 -29.37318 H2O - O 27.79898 26.70167 -34.81511 H2O - H 26.83548 26.45859 -34.70295 H2O - H 28.02265 26.68773 -35.78968 H2O - O 21.82935 1.184010 -28.40465 H2O - H 21.17526 1.928730 -28.53719 H2O - H 22.16623 0.8891500 -29.29884 H2O - O 22.43938 6.454300 -33.91219 H2O - H 22.09744 5.758720 -34.54405 H2O - H 22.61608 7.294810 -34.42437 H2O - O 29.45015 9.021870 -30.40031 H2O - H 28.98081 9.855620 -30.10948 H2O - H 29.10336 8.253500 -29.86240 H2O - O 21.19079 12.28797 -25.70341 H2O - H 21.85667 11.55126 -25.58567 H2O - H 20.35210 11.90443 -26.09006 H2O - O 26.00660 13.30503 -27.10753 H2O - H 25.19482 13.46899 -26.54706 H2O - H 26.51737 14.16064 -27.19153 H2O - O 25.45901 16.40772 -33.09427 H2O - H 24.57998 16.84530 -33.28355 H2O - H 25.73956 15.88776 -33.90107 H2O - O 26.39293 20.48694 -28.50780 H2O - H 26.70431 19.53945 -28.43493 H2O - H 26.76102 20.88243 -29.34929 H2O - O 29.01523 2.829200 -29.36777 H2O - H 28.70650 2.155150 -28.69668 H2O - H 28.54595 2.658440 -30.23415 H2O - O 25.08050 8.820480 -33.00588 H2O - H 24.43195 8.988170 -33.74835 H2O - H 25.30373 9.692830 -32.57093 H2O - O 28.68694 11.87074 -33.99266 H2O - H 29.05176 12.67547 -34.46098 H2O - H 29.42400 11.44045 -33.47152 H2O - O 25.75179 17.82269 -36.42196 H2O - H 26.24222 17.55787 -37.25223 H2O - H 25.98700 17.18162 -35.69141 H2O - O 26.39751 15.10086 -35.38987 H2O - H 26.23273 14.96266 -36.36647 H2O - H 27.36374 14.92747 -35.19923 H2O - O 28.90487 18.04574 -33.33329 H2O - H 29.73333 18.32949 -32.85045 H2O - H 28.61053 18.79079 -33.93183 H2O - O 25.58896 3.611100 -36.48289 H2O - H 26.21063 3.084290 -37.06255 H2O - H 25.81945 4.580900 -36.56256 H2O - O 22.97764 1.917720 -36.92542 H2O - H 22.85491 1.461780 -36.04391 H2O - H 23.95489 2.065460 -37.07758 H2O - O 24.19631 6.503880 -31.82637 H2O - H 24.58552 7.356630 -32.17471 H2O - H 23.46731 6.207600 -32.44344 H2O - O 25.23522 12.54506 -34.46522 H2O - H 24.40985 13.10844 -34.50220 H2O - H 26.02640 13.11992 -34.67395 H2O - O 26.84332 17.25864 -38.76991 H2O - H 26.54335 16.30809 -38.68946 H2O - H 26.28332 17.71499 -39.46138 H2O - O 24.03135 5.916670 -37.39896 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7.060660 -15.05779 -4.662890 H2O - H 7.936660 -14.67350 -4.371410 H2O - H 6.352540 -14.76865 -4.018710 H2O - O 9.802020 -8.047540 -1.208240 H2O - H 9.112750 -8.319520 -0.5367300 H2O - H 9.374100 -7.445420 -1.882280 H2O - O 7.690100 -22.92879 -2.287220 H2O - H 7.167970 -22.67339 -1.473500 H2O - H 7.924850 -22.09825 -2.792290 H2O - O 7.791970 -20.56232 -3.477990 H2O - H 8.074440 -19.62531 -3.683500 H2O - H 7.033980 -20.80927 -4.081700 H2O - O 5.584330 -18.46994 -4.560750 H2O - H 5.101080 -18.94457 -5.296410 H2O - H 4.919040 -18.18474 -3.870790 H2O - O 1.550670 -9.355970 -6.878110 H2O - H 1.839800 -8.996550 -7.765370 H2O - H 2.107110 -10.15750 -6.659200 H2O - O 3.648210 -25.97249 -3.894090 H2O - H 2.664910 -25.79290 -3.923400 H2O - H 3.792990 -26.92724 -3.634310 H2O - O 6.026920 -21.44131 -5.247840 H2O - H 5.448680 -20.86866 -5.828980 H2O - H 5.441320 -22.04530 -4.707220 H2O - O 8.503070 -13.31336 -7.535280 H2O - H 8.553420 -14.19286 -7.062040 H2O - H 9.415830 -13.07360 -7.866020 H2O - O 7.182580 -9.341480 -4.754510 H2O - H 7.333970 -9.822920 -5.617810 H2O - H 6.448940 -8.674200 -4.882960 H2O - O 9.063520 -6.676950 -3.809460 H2O - H 9.589640 -6.015940 -4.344490 H2O - H 8.626350 -7.322300 -4.435890 H2O - O 9.547740 -3.278480 -9.082690 H2O - H 9.291590 -2.515370 -8.489350 H2O - H 10.43119 -3.075000 -9.504730 H2O - O 7.744470 -1.826880 -7.739980 H2O - H 6.860970 -2.041040 -8.156590 H2O - H 7.588950 -1.265190 -6.927380 H2O - O 7.071100 -26.30091 -14.18104 H2O - H 7.544340 -25.48008 -13.86124 H2O - H 7.747670 -26.94018 -14.54653 H2O - O 2.155340 -19.89150 -10.78271 H2O - H 1.993750 -20.25976 -11.69828 H2O - H 1.420000 -19.25173 -10.55918 H2O - O 6.083360 -11.79024 -11.22022 H2O - H 5.338500 -11.14600 -11.04663 H2O - H 6.399150 -11.67045 -12.16145 H2O - O 9.488250 -16.20138 -6.622300 H2O - H 8.671880 -16.75056 -6.443550 H2O - H 9.946070 -16.01380 -5.753270 H2O - O 15.48402 -2.318630 -6.917970 H2O - H 14.75698 -1.825550 -7.395760 H2O - H 15.13949 -2.615580 -6.027400 H2O - O 13.07462 -1.148820 -11.90408 H2O - H 12.64896 -0.7824100 -12.73146 H2O - H 13.79175 -0.5190200 -11.60562 H2O - O 9.796550 -25.24619 -13.97357 H2O - H 10.05335 -25.01665 -14.91238 H2O - H 10.01687 -24.47108 -13.38140 H2O - O 11.23654 -24.40534 -16.20620 H2O - H 11.23576 -25.35693 -16.51358 H2O - H 12.14549 -24.18203 -15.85414 H2O - O 10.84245 -25.32543 -4.255230 H2O - H 11.04379 -24.41707 -4.621770 H2O - H 11.69898 -25.83423 -4.168700 H2O - O 5.798440 -18.67677 -10.94735 H2O - H 6.758480 -18.95539 -10.92086 H2O - H 5.724380 -17.74459 -10.59302 H2O - O 11.00119 -12.46335 -17.00256 H2O - H 11.61410 -11.67509 -16.94783 H2O - H 10.73593 -12.72921 -16.07576 H2O - O 12.28077 -13.76902 -19.28876 H2O - H 13.23678 -13.87653 -19.01584 H2O - H 11.82395 -13.17060 -18.63058 H2O - O 11.02758 -12.53811 -12.32529 H2O - H 11.77236 -11.93846 -12.03250 H2O - H 10.62042 -12.96316 -11.51686 H2O - O 8.124670 -11.46504 -17.84379 H2O - H 8.088460 -11.34122 -18.83544 H2O - H 9.001580 -11.88142 -17.60367 H2O - O 11.43795 -0.7349600 -14.04676 H2O - H 11.53845 -0.4970300 -15.01283 H2O - H 10.57573 -1.226600 -13.92482 H2O - O 9.398380 -22.33378 -15.88152 H2O - H 9.769220 -21.78368 -15.13328 H2O - H 10.06269 -23.04239 -16.11938 H2O - O 5.683750 -23.36545 -8.148200 H2O - H 6.152380 -23.09484 -7.307270 H2O - H 4.754140 -23.65439 -7.919400 H2O - O 10.86396 -18.82371 -16.98584 H2O - H 10.30459 -18.02543 -17.20913 H2O - H 11.82197 -18.60787 -17.17461 H2O - O 11.35756 -17.14281 -13.48953 H2O - H 12.21695 -17.10514 -13.99947 H2O - H 10.70173 -16.52167 -13.91856 H2O - O 2.618380 -6.031210 -19.60016 H2O - H 1.664600 -6.318860 -19.68715 H2O - H 2.647100 -5.153920 -19.12106 H2O - O 5.324070 -11.11004 -18.16072 H2O - H 5.365500 -10.52776 -18.97266 H2O - H 6.255450 -11.27775 -17.83760 H2O - O 12.19198 -5.388240 -16.84183 H2O - H 11.55803 -6.105000 -16.55137 H2O - H 11.66749 -4.567120 -17.06692 H2O - O 14.63780 -21.48804 -16.50045 H2O - H 13.83725 -21.20094 -15.97443 H2O - H 15.46098 -21.15560 -16.04016 H2O - O 6.597190 -19.28781 -16.24828 H2O - H 6.180690 -18.59900 -16.84163 H2O - H 7.280140 -19.79464 -16.77431 H2O - O 4.640040 -13.58878 -14.72447 H2O - H 3.867450 -13.88476 -14.16277 H2O - H 4.333520 -12.85629 -15.33234 H2O - O 7.546810 -14.67842 -17.94602 H2O - H 7.480910 -13.69106 -17.80189 H2O - H 7.069890 -15.14457 -17.20086 H2O - O 10.14810 -7.645410 -18.93891 H2O - H 9.444320 -8.262640 -19.29066 H2O - H 10.14055 -7.685460 -17.93974 H2O - O 6.576190 -10.54413 -13.84458 H2O - H 7.145500 -11.25079 -14.26472 H2O - H 7.054310 -9.667940 -13.90535 H2O - O 12.55429 -7.896270 -20.64068 H2O - H 12.38140 -7.541140 -21.55937 H2O - H 11.85158 -7.544160 -20.02244 H2O - O 9.736620 -3.270310 -17.69604 H2O - H 10.67400 -2.972100 -17.87599 H2O - H 9.113310 -2.518350 -17.91063 H2O - O 12.02250 -23.71718 -19.57296 H2O - H 11.17785 -23.86011 -19.05708 H2O - H 12.71149 -24.36470 -19.24735 H2O - O 8.403260 -18.18574 -19.59800 H2O - H 8.130640 -18.82614 -18.87997 H2O - H 7.927480 -17.31828 -19.45263 H2O - O 9.756780 -16.30702 -17.67331 H2O - H 10.32400 -15.99678 -16.91041 H2O - H 8.987430 -15.67697 -17.77885 H2O - O 13.36257 -4.844220 -20.07241 H2O - H 13.17384 -5.820840 -20.17540 H2O - H 13.44953 -4.436060 -20.98117 H2O - O 14.33346 -24.96294 -18.73978 H2O - H 14.49125 -25.88540 -19.09216 H2O - H 14.91334 -24.32279 -19.24372 H2O - O 11.80113 -16.58518 -19.65830 H2O - H 11.94441 -15.60501 -19.79522 H2O - H 10.89473 -16.72493 -19.25966 H2O - O 5.180260 -23.55280 -3.713330 H2O - H 4.717670 -24.43101 -3.591870 H2O - H 5.837560 -23.43017 -2.969750 H2O - O 3.684360 -11.27305 -6.514990 H2O - H 3.533870 -12.07456 -5.936260 H2O - H 4.491990 -11.43339 -7.082460 H2O - O 10.38666 -13.04465 -2.081730 H2O - H 10.41692 -13.14277 -1.087010 H2O - H 10.31477 -12.07297 -2.306830 H2O - O 11.91342 -4.019440 -1.986810 H2O - H 11.20121 -4.245730 -2.651310 H2O - H 12.80658 -4.198230 -2.399490 H2O - O 8.258070 -25.18089 -3.611030 H2O - H 8.109820 -24.29985 -3.161810 H2O - H 9.201630 -25.21920 -3.940020 H2O - O 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11.12853 -21.23209 -12.52518 H2O - H 10.70721 -22.07774 -12.19752 H2O - H 10.47916 -20.48138 -12.40371 H2O - O 7.646150 -21.81475 -11.01040 H2O - H 7.464830 -21.58050 -11.96552 H2O - H 6.787950 -22.09337 -10.57928 H2O - O 9.833580 -12.75902 -14.59125 H2O - H 10.41784 -12.69104 -13.78254 H2O - H 8.892510 -12.92239 -14.29511 H2O - O 13.61904 -8.256240 -12.54939 H2O - H 13.15090 -7.625370 -13.16814 H2O - H 13.14181 -8.257980 -11.67061 H2O - O 12.08777 -2.893040 -10.06093 H2O - H 12.35814 -2.289180 -10.81077 H2O - H 12.76380 -3.625250 -9.978170 H2O - O 9.558570 -6.835700 -12.20701 H2O - H 9.260130 -6.033910 -11.68927 H2O - H 9.597340 -7.621090 -11.58922 H2O - O 15.10642 -1.647840 -16.52603 H2O - H 14.77769 -0.7223400 -16.33791 H2O - H 14.69383 -2.275820 -15.86617 H2O - O 13.97771 -24.77470 -13.53043 H2O - H 13.20092 -24.87068 -12.90802 H2O - H 13.68305 -25.02373 -14.45301 H2O - O 13.97916 -24.05249 -16.23894 H2O - H 14.29799 -23.13823 -15.98898 H2O - H 14.09985 -24.17689 -17.22380 H2O - O 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H2O - H 22.60695 -8.054160 -8.672280 H2O - O 24.35911 -4.178280 -11.69475 H2O - H 24.42908 -4.498130 -12.63963 H2O - H 24.69144 -4.898740 -11.08607 H2O - O 19.44181 -6.841160 -16.61625 H2O - H 18.83218 -6.925100 -15.82803 H2O - H 19.01862 -6.231420 -17.28642 H2O - O 21.90599 -5.909780 -16.68472 H2O - H 22.10203 -5.934840 -17.66500 H2O - H 20.95928 -6.196930 -16.53881 H2O - O 17.17335 -3.225760 -3.649070 H2O - H 17.83451 -2.824560 -3.015110 H2O - H 17.66937 -3.630190 -4.417460 H2O - O 16.81477 -18.97472 -9.909210 H2O - H 16.19465 -19.39758 -10.56999 H2O - H 17.71658 -18.87870 -10.33054 H2O - O 25.04367 -21.52572 -7.612500 H2O - H 24.09233 -21.27271 -7.788420 H2O - H 25.36793 -22.09973 -8.364400 H2O - O 16.37811 -8.779370 -10.10194 H2O - H 16.70939 -9.722410 -10.13225 H2O - H 15.75910 -8.631180 -10.87322 H2O - O 22.61117 -7.153200 -10.01650 H2O - H 23.39521 -6.538670 -9.929200 H2O - H 22.45126 -7.334380 -10.98687 H2O - O 17.71278 -11.53187 -17.09289 H2O - H 17.71790 -10.53684 -16.99340 H2O - H 17.22219 -11.92989 -16.31772 H2O - O 27.57095 -5.818870 -13.17311 H2O - H 28.13747 -6.532870 -13.58453 H2O - H 27.88991 -5.653340 -12.23991 H2O - O 17.76740 -6.851140 -14.45014 H2O - H 18.28363 -6.421310 -13.70936 H2O - H 16.85228 -6.449050 -14.47964 H2O - O 19.23231 -3.472220 -15.94548 H2O - H 18.70559 -3.249080 -15.12525 H2O - H 20.20507 -3.358080 -15.74374 H2O - O 17.65032 -16.87627 -12.40621 H2O - H 16.77663 -16.76928 -11.93165 H2O - H 17.98193 -15.97248 -12.67679 H2O - O 16.05564 -18.59160 -15.03091 H2O - H 16.65468 -19.31454 -15.37515 H2O - H 15.93618 -18.71506 -14.04578 H2O - O 19.57206 -12.13638 -18.87793 H2O - H 18.81922 -11.84596 -18.28727 H2O - H 19.81575 -13.07864 -18.64824 H2O - O 23.29967 -11.36837 -17.96209 H2O - H 24.11312 -11.94672 -17.90028 H2O - H 22.85943 -11.33589 -17.06480 H2O - O 21.52106 -5.460150 -19.22163 H2O - H 20.69971 -5.213470 -18.70730 H2O - H 21.25471 -5.707900 -20.15312 H2O - O 19.95340 -6.387500 -12.34832 H2O - H 19.63128 -6.913390 -11.56113 H2O - H 20.66310 -6.913130 -12.81740 H2O - O 19.43497 -0.5788000 -19.69265 H2O - H 19.41178 9.8250002E-02 -20.42823 H2O - H 18.54186 -0.5957600 -19.24313 H2O - O 19.15777 -26.91803 -14.11928 H2O - H 18.42540 -26.63550 -13.49976 H2O - H 19.82320 -27.45890 -13.60482 H2O - O 18.55522 -23.67916 -17.68083 H2O - H 18.14033 -23.64887 -18.59020 H2O - H 17.82744 -23.67166 -16.99507 H2O - O 20.28129 -19.23773 -15.50530 H2O - H 19.65418 -19.22406 -14.72649 H2O - H 20.25273 -20.14489 -15.92511 H2O - O 20.38170 -14.53644 -17.59285 H2O - H 20.67667 -15.34438 -17.08273 H2O - H 20.01034 -13.86757 -16.94887 H2O - O 19.23252 -21.12880 -19.74679 H2O - H 19.49546 -21.19536 -20.70930 H2O - H 18.29047 -21.44941 -19.64801 H2O - O 20.62017 -9.410770 -19.32544 H2O - H 20.33835 -10.36977 -19.35533 H2O - H 21.21946 -9.276310 -18.53628 H2O - O 23.60715 -26.09275 -19.64615 H2O - H 23.12965 -26.84536 -19.19275 H2O - H 23.88161 -25.42370 -18.95546 H2O - O 17.46775 -16.62645 -1.277690 H2O - H 17.50173 -16.54764 -2.274000 H2O - H 17.96174 -15.85473 -0.8771800 H2O - O 16.86574 -21.11397 -2.478270 H2O - H 16.88472 -20.43245 -1.746720 H2O - H 16.14523 -20.86914 -3.127060 H2O - O 16.70895 -11.58399 -6.376500 H2O - H 15.79373 -11.19702 -6.264090 H2O - H 16.71519 -12.16305 -7.191760 H2O - O 20.49193 -5.167800 -3.240390 H2O - H 19.98550 -4.827950 -4.032870 H2O - H 21.20203 -5.796170 -3.558060 H2O - O 19.59897 -26.68062 -1.221310 H2O - H 19.40091 -25.74118 -1.500980 H2O - H 20.37430 -27.01821 -1.755060 H2O - O 16.03835 -13.18797 -8.847510 H2O - H 15.29091 -12.55811 -9.058720 H2O - H 15.67227 -14.11744 -8.801920 H2O - O 21.79226 -7.311830 -14.12167 H2O - H 21.92455 -6.821400 -14.98306 H2O - H 22.65041 -7.760530 -13.87219 H2O - O 18.65259 -6.046370 -7.073970 H2O - H 18.09760 -6.758660 -6.644290 H2O - H 18.07854 -5.532270 -7.711280 H2O - O 23.83777 -2.374830 -4.523990 H2O - H 23.96200 -1.552780 -5.079690 H2O - H 24.28017 -2.233970 -3.638300 H2O - O 17.76001 -26.88506 -5.293210 H2O - H 17.84457 -27.72797 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-11.66177 H2O - H 19.16604 -13.98147 -10.60496 H2O - O 22.62912 -13.77602 -14.06006 H2O - H 22.08179 -14.23762 -13.36195 H2O - H 22.22120 -12.88293 -14.24978 H2O - O 23.86001 -14.26918 -16.80282 H2O - H 23.68212 -15.24389 -16.93808 H2O - H 23.36074 -13.96064 -15.99317 H2O - O 24.97893 -5.779120 -13.78764 H2O - H 24.81526 -5.429300 -14.71004 H2O - H 25.95511 -5.704320 -13.58401 H2O - O 20.08650 -3.619180 -12.57738 H2O - H 20.77404 -3.245030 -13.19971 H2O - H 20.37312 -4.534530 -12.29455 H2O - O 25.38417 -6.840750 -17.96854 H2O - H 26.38187 -6.790460 -17.92318 H2O - H 25.03341 -5.967830 -18.30763 H2O - O 21.44183 -1.490610 -18.13201 H2O - H 21.15993 -0.8228300 -17.44310 H2O - H 20.78745 -1.468440 -18.88786 H2O - O 21.92365 -23.22483 -15.23287 H2O - H 22.09927 -24.20926 -15.22534 H2O - H 22.78004 -22.74703 -15.42858 H2O - O 20.02897 -26.77983 -16.71577 H2O - H 19.91686 -26.71777 -15.72401 H2O - H 20.50893 -25.96335 -17.03671 H2O - O 20.03951 -18.70312 -10.01276 H2O - H 19.89936 -17.95341 -9.366000 H2O - H 20.20499 -18.31777 -10.92057 H2O - O 17.81383 -16.57572 -16.01099 H2O - H 17.96707 -15.85789 -15.33184 H2O - H 17.33152 -17.33458 -15.57337 H2O - O 25.03298 -9.249510 -19.15210 H2O - H 24.08795 -9.576320 -19.14120 H2O - H 25.07580 -8.373740 -18.67128 H2O - O 15.69409 -3.840860 -18.77003 H2O - H 16.43562 -4.504310 -18.67013 H2O - H 14.85443 -4.330300 -19.00544 H2O - O 17.05276 -1.635340 -18.30709 H2O - H 16.56293 -1.451910 -17.45478 H2O - H 16.74515 -2.514150 -18.67188 H2O - O 25.95256 -16.18447 -18.75893 H2O - H 26.86489 -15.98335 -19.11560 H2O - H 25.27157 -15.82752 -19.39834 H2O - O 17.32273 -21.19653 -15.36813 H2O - H 17.64938 -20.80311 -16.22751 H2O - H 18.02403 -21.81269 -15.00962 H2O - O 24.17374 -17.05886 -16.97305 H2O - H 24.76250 -16.81350 -17.74322 H2O - H 24.74536 -17.20782 -16.16617 H2O - O 28.50075 -17.73060 -19.15927 H2O - H 28.54844 -17.81217 -18.16374 H2O - H 28.33571 -18.63684 -19.54849 H2O - O 24.60815 -21.64252 -19.65595 H2O - H 23.74463 -22.12647 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-1.802570 H2O - H 20.78159 -10.18655 -3.145360 H2O - O 25.09373 -8.249590 -4.483510 H2O - H 24.67292 -7.814300 -5.279400 H2O - H 25.83223 -7.663760 -4.149700 H2O - O 22.47347 -3.407170 -1.870330 H2O - H 21.74367 -3.763700 -1.287000 H2O - H 22.19468 -3.498990 -2.826280 H2O - O 23.58356 -26.57956 -5.295800 H2O - H 22.77386 -26.35556 -5.838210 H2O - H 24.15103 -25.76044 -5.212030 H2O - O 18.62045 -20.12107 -4.720320 H2O - H 18.28082 -20.44040 -3.835630 H2O - H 18.79424 -20.91469 -5.303390 H2O - O 19.03532 -14.29663 -0.8868800 H2O - H 19.97659 -14.62720 -0.9558000 H2O - H 18.93994 -13.47784 -1.452990 H2O - O 19.88904 -12.40756 -6.225440 H2O - H 18.94967 -12.16642 -5.981630 H2O - H 20.35015 -11.59164 -6.574220 H2O - O 24.43722 -10.12991 -8.737600 H2O - H 24.22965 -11.10232 -8.844000 H2O - H 23.81636 -9.741310 -8.056780 H2O - O 25.14189 -0.6479900 -9.281090 H2O - H 26.12196 -0.4517600 -9.312200 H2O - H 24.66354 1.1150000E-02 -9.861370 H2O - O 19.22275 -22.58269 -6.438230 H2O - H 19.82644 -23.14647 -5.874560 H2O - H 19.33428 -22.85004 -7.395350 H2O - O 20.52590 -23.17538 -8.799250 H2O - H 21.23659 -23.31922 -8.110600 H2O - H 20.77866 -22.38874 -9.362550 H2O - O 22.47649 -23.42996 -6.873880 H2O - H 22.67385 -23.06919 -5.962340 H2O - H 23.05244 -24.23162 -7.033920 H2O - O 17.21700 -20.96571 -8.131430 H2O - H 17.62760 -21.71687 -8.648320 H2O - H 17.16540 -20.15999 -8.721470 H2O - O 21.41991 -11.00507 -10.05656 H2O - H 21.97367 -11.72772 -9.642880 H2O - H 21.01919 -10.45005 -9.327610 H2O - O 24.24298 -6.693950 -6.457670 H2O - H 25.12193 -7.000560 -6.822960 H2O - H 24.20945 -5.695270 -6.496650 H2O - O 26.89264 -10.18463 -7.565890 H2O - H 25.91091 -10.34742 -7.664410 H2O - H 27.35105 -10.46405 -8.409560 H2O - O 25.27600 -2.278670 -13.36560 H2O - H 25.69568 -2.899380 -14.02785 H2O - H 24.88164 -2.819860 -12.62290 H2O - O 18.09187 -23.06521 -9.947460 H2O - H 19.02181 -23.42335 -9.864120 H2O - H 18.08167 -22.35889 -10.65528 H2O - O 16.62140 -24.33939 -6.028560 H2O - H 17.21875 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-25.20565 -13.86120 H2O - H 26.87780 -26.47836 -13.16619 H2O - O 21.71215 -25.31189 -10.20941 H2O - H 21.07272 -26.07904 -10.15825 H2O - H 21.22728 -24.47239 -9.964130 H2O - O 24.63573 -16.71722 -9.852630 H2O - H 23.69044 -16.43813 -10.02152 H2O - H 24.72628 -16.98114 -8.892340 H2O - O 27.31850 -20.51835 -12.94778 H2O - H 27.51248 -21.29979 -12.35472 H2O - H 26.77058 -19.85562 -12.43732 H2O - O 18.70681 -14.92882 -13.93852 H2O - H 19.00903 -14.33977 -14.68798 H2O - H 18.86018 -14.45198 -13.07301 H2O - O 21.70121 -2.780280 -14.85668 H2O - H 22.19579 -1.924930 -15.01087 H2O - H 22.30600 -3.545530 -15.07720 H2O - O 29.07666 -3.907840 -14.57000 H2O - H 28.62675 -3.045020 -14.33951 H2O - H 28.55241 -4.660260 -14.17123 H2O - O 23.02887 -19.23841 -13.89306 H2O - H 22.22442 -18.74619 -14.22561 H2O - H 23.84485 -18.69995 -14.10340 H2O - O 25.33103 -17.84962 -14.63071 H2O - H 25.47910 -16.99593 -14.13143 H2O - H 26.21833 -18.27284 -14.81399 H2O - O 28.72015 -13.48156 -8.089020 H2O - H 28.20390 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- H 6.868790 11.86193 -8.829850 H2O - O 0.9983900 12.74689 -15.71370 H2O - H 1.281670 11.91556 -16.19187 H2O - H 1.192970 12.63907 -14.73876 H2O - O 1.485060 26.51261 -19.23785 H2O - H 2.376140 26.39984 -19.67748 H2O - H 1.348810 27.48153 -19.03142 H2O - O 2.455280 24.08463 -17.70744 H2O - H 2.575770 24.97641 -18.14356 H2O - H 2.069300 24.22242 -16.79528 H2O - O 1.924430 2.460110 -14.05880 H2O - H 1.452540 1.807950 -14.65211 H2O - H 2.435380 1.952290 -13.36523 H2O - O 6.451210 6.867550 -19.80656 H2O - H 7.041840 7.020860 -19.01432 H2O - H 5.598920 6.447020 -19.49551 H2O - O 1.386580 14.97955 -17.66924 H2O - H 1.083300 14.18260 -17.14685 H2O - H 2.266730 15.28572 -17.30648 H2O - O 0.6356800 15.49031 -20.11740 H2O - H 0.8911000 15.37484 -19.15749 H2O - H 5.1860001E-02 16.29802 -20.19975 H2O - O 4.607010 25.63935 -17.07158 H2O - H 3.795890 25.05665 -17.02115 H2O - H 5.362430 25.17986 -16.60445 H2O - O 2.350950 9.943250 -19.86334 H2O - H 2.023370 10.71214 -19.31426 H2O - H 2.623500 9.202680 -19.24911 H2O - O 0.5658100 4.680720 -19.47454 H2O - H 0.5281000 5.618560 -19.12953 H2O - H 0.4461900 4.698350 -20.46720 H2O - O 5.279980 20.65194 -1.361380 H2O - H 5.642090 21.35546 -0.7498800 H2O - H 4.286410 20.61381 -1.254800 H2O - O 0.9648200 22.41233 -1.796200 H2O - H 1.479110 22.93098 -2.479210 H2O - H 1.435590 22.48378 -0.9168500 H2O - O 2.997810 15.66328 -1.019160 H2O - H 2.645350 15.83874 -1.938390 H2O - H 2.245220 15.74359 -0.3655900 H2O - O 9.241180 17.18634 -3.113800 H2O - H 8.847040 17.69878 -2.350870 H2O - H 8.567310 17.13850 -3.851110 H2O - O 2.584880 19.61813 -0.7753800 H2O - H 2.047690 18.85557 -1.135840 H2O - H 2.280150 20.46256 -1.215930 H2O - O 3.142880 26.85525 -2.298890 H2O - H 2.837330 25.94051 -2.563250 H2O - H 3.233960 26.88858 -1.303610 H2O - O 1.949800 21.15825 -5.462270 H2O - H 1.678540 20.21695 -5.663190 H2O - H 2.519210 21.49565 -6.211890 H2O - O 3.863160 25.24459 -5.576070 H2O - H 4.794980 24.88173 -5.583010 H2O - H 3.898730 26.22541 -5.767730 H2O - O 7.680240 17.23877 -6.799500 H2O - H 8.051080 17.50865 -7.688120 H2O - H 7.924770 16.28488 -6.625440 H2O - O 6.521560 21.75706 -8.419350 H2O - H 7.374490 21.47464 -7.980320 H2O - H 6.187330 21.00425 -8.986430 H2O - O 1.709430 9.270270 -7.285720 H2O - H 1.184890 9.283330 -6.434430 H2O - H 1.225370 9.815750 -7.969930 H2O - O 0.8699900 6.617760 -7.207900 H2O - H 1.380360 5.767820 -7.077030 H2O - H 1.518330 7.377400 -7.258960 H2O - O 0.6909100 9.850890 -4.719310 H2O - H 1.338550 9.122370 -4.496110 H2O - H 0.1684700 10.07935 -3.897810 H2O - O 2.143540 4.980470 -9.888630 H2O - H 1.998810 4.241240 -10.54635 H2O - H 2.134390 5.852500 -10.37800 H2O - O 4.220760 13.51988 -8.667870 H2O - H 4.866440 14.28331 -8.651840 H2O - H 3.323820 13.85129 -8.375180 H2O - O 6.192250 22.28932 -14.05336 H2O - H 5.405310 22.52222 -14.62475 H2O - H 6.733740 23.11586 -13.89969 H2O - O 8.903190 23.21390 -6.876340 H2O - H 9.632980 22.57232 -6.640190 H2O - H 9.158770 23.69748 -7.713500 H2O - O 6.508200 26.58738 -10.69150 H2O - H 5.738520 26.89511 -11.25087 H2O - H 6.189150 25.86944 -10.07282 H2O - O 7.167960 14.76727 -13.88712 H2O - H 6.228610 14.96132 -14.16991 H2O - H 7.163270 13.97242 -13.28033 H2O - O 4.551700 12.48212 -12.02795 H2O - H 4.722220 13.18183 -11.33416 H2O - H 5.427320 12.19295 -12.41482 H2O - O 7.631110 20.10209 -13.80792 H2O - H 8.330550 20.36179 -13.14209 H2O - H 7.018570 20.87957 -13.95047 H2O - O 4.767520 26.50195 -14.36002 H2O - H 4.931440 26.55272 -15.34519 H2O - H 5.255010 25.70949 -13.99347 H2O - O 8.996440 24.06052 -14.21357 H2O - H 9.759320 23.63066 -14.69651 H2O - H 9.329830 24.42145 -13.34261 H2O - O 2.326040 11.84457 -13.35684 H2O - H 3.143890 12.18998 -12.89660 H2O - H 1.586590 11.77291 -12.68745 H2O - O 7.602170 1.736810 -11.02681 H2O - H 7.060280 2.278210 -11.66964 H2O - H 7.183540 0.8333300 -10.93481 H2O - O 2.499290 18.64959 -18.69016 H2O - H 2.364950 17.65906 -18.66180 H2O - H 2.519540 18.94398 -19.64563 H2O - O 4.431530 19.58175 -13.64400 H2O - H 4.980290 18.82082 -13.29781 H2O - H 4.724010 19.79053 -14.57720 H2O - O 4.393890 21.95704 -15.94711 H2O - H 4.722740 22.43123 -16.76382 H2O - H 4.603780 20.98323 -16.03443 H2O - O 8.779260 1.160790 -17.00851 H2O - H 8.125480 1.845020 -16.68540 H2O - H 9.699300 1.550400 -16.96677 H2O - O 4.347450 1.047450 -13.22823 H2O - H 5.193710 1.366170 -13.65514 H2O - H 3.878340 0.4337900 -13.86334 H2O - O 2.448510 4.696460 -12.55083 H2O - H 1.900660 3.967440 -12.96117 H2O - H 2.944440 5.173200 -13.27662 H2O - O 1.737490 6.096550 -15.01613 H2O - H 2.291740 5.451510 -15.54219 H2O - H 2.000970 7.027480 -15.26900 H2O - O 1.848250 12.63403 -19.35980 H2O - H 2.807960 12.77534 -19.60265 H2O - H 1.375550 13.51467 -19.39184 H2O - O 6.938570 25.18786 -15.88566 H2O - H 7.260120 26.08893 -16.17668 H2O - H 7.702540 24.69176 -15.47309 H2O - O 4.026900 26.45630 -19.53097 H2O - H 4.168520 26.26064 -18.56058 H2O - H 4.828610 26.94036 -19.88161 H2O - O 5.860590 0.8943400 -19.93810 H2O - H 5.110040 1.541410 -19.80403 H2O - H 6.249870 1.037650 -20.84801 H2O - O 2.888830 3.081980 -18.81836 H2O - H 1.930390 3.358230 -18.88964 H2O - H 3.137910 3.032200 -17.85116 H2O - O 3.175910 4.007890 -15.87805 H2O - H 4.037590 3.570090 -16.13465 H2O - H 2.751000 3.476320 -15.14532 H2O - O 2.328380 10.36947 -16.03835 H2O - H 2.516640 10.47735 -15.06217 H2O - H 2.995500 9.733310 -16.42598 H2O - O 3.232290 7.375120 -18.46830 H2O - H 3.585330 7.363800 -17.53275 H2O - H 3.759610 6.727800 -19.01869 H2O - O 5.214820 14.47602 -3.414830 H2O - H 4.802090 14.89368 -2.605380 H2O - H 4.553530 14.50563 -4.164380 H2O - O 6.113800 2.779450 -0.9238300 H2O - H 6.978620 2.321120 -1.128830 H2O - H 6.308120 3.713770 -0.6250200 H2O - O 2.972700 14.01122 -5.023520 H2O - H 2.920980 13.43079 -5.836190 H2O - H 2.979880 13.42755 -4.211570 H2O - O 3.837920 10.18243 -2.857020 H2O - H 4.528740 10.39514 -2.165990 H2O - H 3.000620 10.68406 -2.639530 H2O - O 11.01397 21.54963 -6.129420 H2O - H 11.69494 22.17400 -5.746750 H2O - H 11.48844 20.79152 -6.576790 H2O - O 7.209070 0.7431200 -5.214370 H2O - H 7.236860 1.343430 -6.013650 H2O - H 7.488610 1.266490 -4.409410 H2O - O 1.851330 12.06178 -6.249880 H2O - H 1.758870 11.21306 -5.729190 H2O - H 0.9384500 12.42134 -6.443200 H2O - O 6.347480 11.79688 -6.991420 H2O - H 6.410650 12.01489 -6.017520 H2O - H 5.457080 12.09949 -7.331450 H2O - O 6.661460 18.09636 -1.821750 H2O - H 6.718390 18.12864 -2.819600 H2O - H 6.413350 19.00446 -1.484400 H2O - O 6.494800 23.88219 -5.422470 H2O - H 6.613310 23.36105 -4.577260 H2O - H 7.133620 23.53267 -6.107850 H2O - O 4.905020 20.30884 -4.149700 H2O - H 4.621770 20.38977 -3.194070 H2O - H 4.125190 20.52867 -4.735820 H2O - O 4.869840 7.481410 -9.047150 H2O - H 4.998150 8.162150 -9.768340 H2O - H 4.299480 6.740670 -9.402110 H2O - O 2.918110 4.867930 -2.486520 H2O - H 2.874280 5.681500 -1.906700 H2O - H 3.752040 4.909930 -3.036790 H2O - O 7.589720 9.515880 -7.042930 H2O - H 6.970500 10.26970 -7.262780 H2O - H 7.504670 9.303520 -6.069450 H2O - O 1.346100 15.06100 -7.972250 H2O - H 0.5627800 14.47577 -8.181810 H2O - H 1.220200 15.45234 -7.060660 H2O - O 5.343080 25.03515 -8.609400 H2O - H 4.396550 24.87619 -8.890140 H2O - H 5.817430 24.15589 -8.565900 H2O - O 1.728240 25.63415 -11.78434 H2O - H 1.494590 25.59646 -12.75593 H2O - H 0.8827000 25.64192 -11.25048 H2O - O 3.020280 4.425550 -7.344430 H2O - H 2.819520 4.627070 -8.303120 H2O - H 2.621170 3.538590 -7.112000 H2O - O 8.780030 8.818240 -10.55227 H2O - H 8.547270 7.850020 -10.46082 H2O - H 9.665820 8.978420 -10.11669 H2O - O 1.745140 16.04721 -10.76934 H2O - H 1.065440 16.77614 -10.85106 H2O - H 1.584670 15.55236 -9.915310 H2O - O 8.573220 20.14621 -7.228460 H2O - H 8.323590 19.42426 -6.583110 H2O - H 9.485300 20.48392 -6.995950 H2O - O 6.742760 22.44540 -3.136710 H2O - H 7.623400 22.04952 -3.397010 H2O - H 6.020240 21.78537 -3.342430 H2O - O 10.42483 26.79475 -5.954180 H2O - H 10.59240 27.72142 -5.617730 H2O - H 9.444270 26.60588 -5.901000 H2O - O 4.110900 7.029220 -13.29879 H2O - H 3.437400 7.260740 -12.59679 H2O - H 5.010790 6.955380 -12.86896 H2O - O 1.544040 1.275100 -11.59176 H2O - H 1.391890 1.536570 -10.63862 H2O - H 1.977860 0.3743400 -11.61264 H2O - O 6.027560 15.64274 -8.694380 H2O - H 6.017270 16.21774 -9.512470 H2O - H 6.612520 16.07268 -8.006650 H2O - O 3.366680 16.45174 -16.36419 H2O - H 4.145300 16.83606 -16.86021 H2O - H 2.957280 17.17033 -15.80204 H2O - O 3.816730 17.78515 -10.64942 H2O - H 3.399830 18.51504 -10.10771 H2O - H 3.102540 17.14225 -10.92621 H2O - O 4.929690 19.47275 -16.51245 H2O - H 5.904860 19.25132 -16.51465 H2O - H 4.471510 18.91339 -17.20324 H2O - O 0.7827600 1.981790 -4.432240 H2O - H 6.8510003E-02 2.663190 -4.592110 H2O - H 0.4505500 1.319380 -3.760780 H2O - O 7.173220 2.425000 -7.399720 H2O - H 7.707640 2.318090 -8.238150 H2O - H 6.618390 3.253500 -7.475650 H2O - O 4.141680 7.985280 -15.76739 H2O - H 3.945730 7.647050 -14.84696 H2O - H 5.132260 7.989310 -15.90425 H2O - O 6.172340 18.97464 -20.02949 H2O - H 5.961320 19.94668 -19.92654 H2O - H 6.002560 18.70757 -20.97809 H2O - O 6.728940 23.60459 -18.38317 H2O - H 7.595420 23.34073 -18.80694 H2O - H 6.922620 24.08522 -17.52790 H2O - O 10.68484 20.16677 -16.04134 H2O - H 10.98339 20.45661 -15.13202 H2O - H 11.22614 19.37335 -16.31967 H2O - O 6.302540 24.67766 -12.54469 H2O - H 6.900270 23.94071 -12.22906 H2O - H 6.427720 25.47069 -11.94852 H2O - O 6.770480 3.249250 -18.53832 H2O - H 7.724630 3.450180 -18.76019 H2O - H 6.447730 2.518280 -19.13958 H2O - O 9.426290 3.651890 -19.88800 H2O - H 9.832660 3.380640 -20.76052 H2O - H 8.966930 4.532110 -20.00719 H2O - O 5.344420 2.662230 -16.29873 H2O - H 5.949800 1.952570 -15.93830 H2O - H 5.688470 2.955660 -17.19065 H2O - O 5.886420 12.27582 -15.41788 H2O - H 5.210450 12.89064 -15.01161 H2O - H 6.249380 11.67914 -14.70217 H2O - O 8.867300 18.29099 -20.34051 H2O - H 7.969530 18.54262 -19.97897 H2O - H 8.742820 17.83727 -21.22291 H2O - O 5.449670 21.62695 -19.60541 H2O - H 4.457130 21.68087 -19.49606 H2O - H 5.876680 22.29912 -19.00056 H2O - O 11.54028 21.58326 -13.95903 H2O - H 10.80181 21.41755 -13.30542 H2O - H 11.72265 22.56581 -13.99565 H2O - O 9.227690 22.68897 -19.76789 H2O - H 9.481830 23.49951 -19.24021 H2O - H 9.541460 21.87536 -19.27842 H2O - O 6.574620 5.504030 -15.39187 H2O - H 6.147390 4.599960 -15.37961 H2O - H 7.428470 5.449050 -15.90948 H2O - O 5.520220 10.70464 -17.66791 H2O - H 5.514490 11.24534 -18.50911 H2O - H 5.543730 11.32728 -16.88575 H2O - O 4.039080 5.278470 -19.82624 H2O - H 3.852560 5.376830 -20.80376 H2O - H 3.713050 4.382260 -19.52538 H2O - O 5.239160 12.20349 -1.366670 H2O - H 6.209660 12.03349 -1.195660 H2O - H 5.147110 12.70132 -2.229040 H2O - O 6.909590 12.88965 -4.749750 H2O - H 7.899140 12.94582 -4.616950 H2O - H 6.462990 13.50946 -4.104470 H2O - O 10.05904 19.65452 -1.292170 H2O - H 9.635790 20.33059 -0.6890200 H2O - H 9.787770 19.85005 -2.234610 H2O - O 7.702260 5.091690 -1.933470 H2O - H 7.057800 5.698870 -1.468720 H2O - H 8.291570 5.641160 -2.525760 H2O - O 8.016960 7.540340 -3.254490 H2O - H 8.243640 8.510320 -3.342520 H2O - H 7.467400 7.265780 -4.043540 H2O - O 5.385460 9.524140 -4.752760 H2O - H 4.807690 8.971800 -5.353680 H2O - H 4.837350 9.834370 -3.976010 H2O - O 1.680060 18.30675 -6.852410 H2O - H 1.785670 18.71462 -7.759320 H2O - H 2.479470 17.73727 -6.661000 H2O - O 3.530210 2.307670 -3.635240 H2O - H 2.862040 1.668770 -4.016490 H2O - H 3.048500 2.977030 -3.069630 H2O - O 6.290530 6.594640 -5.227900 H2O - H 5.772180 7.295710 -5.717600 H2O - H 5.679700 6.134680 -4.583440 H2O - O 8.676640 14.81934 -7.306590 H2O - H 8.510930 13.83738 -7.215560 H2O - H 9.126930 14.98943 -8.183120 H2O - O 6.982550 18.57706 -4.498250 H2O - H 7.067580 18.11736 -5.382250 H2O - H 6.144650 19.12288 -4.499070 H2O - O 8.886450 20.88409 -3.740370 H2O - H 9.521060 21.28433 -4.401490 H2O - H 8.366850 20.15882 -4.192030 H2O - O 9.425680 24.66635 -9.162350 H2O - H 8.995650 25.47491 -8.760720 H2O - H 10.39898 24.85290 -9.296090 H2O - O 7.640220 26.68444 -7.931710 H2O - H 6.882480 26.04568 -7.798210 H2O - H 7.378790 27.57538 -7.560380 H2O - O 7.113740 1.533810 -14.06385 H2O - H 7.894000 2.055390 -13.71868 H2O - H 7.449660 0.6844700 -14.47101 H2O - O 2.468550 7.815220 -10.91391 H2O - H 1.476280 7.840640 -11.03542 H2O - H 2.700900 8.292240 -10.06628 H2O - O 6.160730 16.76167 -11.25932 H2O - H 5.185490 16.96656 -11.17605 H2O - H 6.379550 16.62723 -12.22578 H2O - O 9.736580 11.67870 -6.561810 H2O - H 9.095470 10.91200 -6.527660 H2O - H 9.656330 12.20280 -5.713940 H2O - O 15.17576 25.63258 -6.781090 H2O - H 14.51998 26.27129 -7.183580 H2O - H 14.89263 25.42928 -5.843800 H2O - O 12.90439 26.74351 -11.70953 H2O - H 12.35987 26.68391 -12.54616 H2O - H 13.81692 27.07923 -11.94317 H2O - O 9.613330 2.551210 -13.82876 H2O - H 10.50772 2.683000 -14.25621 H2O - H 9.531290 3.179150 -13.05483 H2O - O 11.56779 2.890740 -16.40764 H2O - H 11.98793 2.009070 -16.62242 H2O - H 12.23227 3.615930 -16.58812 H2O - O 10.88058 3.043570 -4.066150 H2O - H 10.91684 3.866220 -4.633550 H2O - H 11.68485 2.482440 -4.261800 H2O - O 5.906110 9.315670 -10.75871 H2O - H 6.860170 9.025260 -10.68498 H2O - H 5.830530 10.25741 -10.43097 H2O - O 10.78253 16.06581 -16.93683 H2O - H 11.39706 16.85470 -16.93583 H2O - H 10.58859 15.80824 -15.99024 H2O - O 12.14864 14.11330 -18.86883 H2O - H 13.11298 14.00014 -18.62955 H2O - H 11.82927 14.99045 -18.51021 H2O - O 11.10328 15.71215 -12.04019 H2O - H 11.55329 16.60304 -11.97846 H2O - H 10.82615 15.42775 -11.12242 H2O - O 8.267380 16.40837 -18.09216 H2O - H 8.535020 16.66581 -19.02065 H2O - H 9.047430 15.97429 -17.64149 H2O - O 11.18930 27.14012 -13.93860 H2O - H 11.72177 27.20528 -14.78254 H2O - H 10.43794 27.79867 -13.98095 H2O - O 9.648580 5.531660 -15.77048 H2O - H 10.11743 6.391440 -15.56810 H2O - H 10.33027 4.846430 -16.02692 H2O - O 5.830250 4.984100 -7.873360 H2O - H 6.105070 5.669960 -7.199510 H2O - H 4.843380 4.839750 -7.800970 H2O - O 10.86579 9.186960 -16.86128 H2O - H 10.42113 10.05585 -17.07877 H2O - H 11.85097 9.286190 -17.00119 H2O - O 11.54515 10.74115 -13.76244 H2O - H 12.27970 10.59916 -14.42597 H2O - H 10.93715 11.45766 -14.10442 H2O - O 2.871350 22.17229 -19.59105 H2O - H 2.172070 21.63867 -20.06671 H2O - H 2.421270 22.78744 -18.94372 H2O - O 5.451290 17.16012 -18.12918 H2O - H 5.616880 17.79219 -18.88620 H2O - H 6.301130 16.67463 -17.92405 H2O - O 12.05883 22.56370 -17.25466 H2O - H 11.43939 21.89575 -16.84218 H2O - H 11.60036 23.45192 -17.28407 H2O - O 14.59968 6.513670 -16.03360 H2O - H 13.93763 6.927610 -15.40882 H2O - H 15.52007 6.786550 -15.75358 H2O - O 6.754120 8.822880 -16.26524 H2O - H 6.285830 9.500330 -16.83248 H2O - H 7.407530 8.323620 -16.83427 H2O - O 4.482830 14.67229 -14.78229 H2O - H 3.751260 14.31283 -14.20299 H2O - H 4.101510 15.37555 -15.38232 H2O - O 7.663990 13.49504 -17.74731 H2O - H 7.503950 14.47873 -17.82948 H2O - H 7.377910 13.19783 -16.83637 H2O - O 10.33350 20.33614 -18.79274 H2O - H 9.755490 19.56694 -19.06521 H2O - H 10.35230 20.38616 -17.79416 H2O - O 6.616630 17.58155 -13.70290 H2O - H 7.113230 16.86255 -14.18914 H2O - H 7.168460 18.41546 -13.71135 H2O - O 12.38710 20.50278 -20.62888 H2O - H 11.69126 20.38420 -21.33722 H2O - H 11.93464 20.54840 -19.73826 H2O - O 9.947780 24.54995 -17.75337 H2O - H 10.84684 24.97754 -17.84748 H2O - H 9.248230 25.20761 -18.03286 H2O - O 11.96630 4.337900 -19.36625 H2O - H 11.10501 3.877150 -19.58049 H2O - H 12.60727 3.665350 -18.99634 H2O - O 8.297400 9.687420 -19.49862 H2O - H 7.306720 9.771630 -19.39152 H2O - H 8.585470 10.24734 -20.27548 H2O - O 9.717020 11.41269 -17.60626 H2O - H 10.23832 11.81750 -16.85501 H2O - H 9.008040 12.05830 -17.89004 H2O - O 13.68756 23.37616 -19.80656 H2O - H 13.23540 22.48963 -19.70860 H2O - H 13.27755 23.86260 -20.57809 H2O - O 14.33470 3.034070 -18.70336 H2O - H 14.39786 2.123820 -19.11258 H2O - H 14.91176 3.662000 -19.22557 H2O - O 11.99575 11.44133 -19.57472 H2O - H 12.18055 12.41197 -19.42074 H2O - H 11.07644 11.23230 -19.24130 H2O - O 5.209840 4.483380 -3.747570 H2O - H 4.866470 3.564530 -3.942020 H2O - H 6.124010 4.407320 -3.349430 H2O - O 3.780660 16.35143 -6.661320 H2O - H 3.784310 15.49183 -6.150350 H2O - H 4.586870 16.37745 -7.252370 H2O - O 10.21217 14.81201 -2.166990 H2O - H 10.43699 15.06242 -1.225320 H2O - H 9.777190 15.59448 -2.612560 H2O - O 11.64953 23.90008 -1.828860 H2O - H 11.36387 23.78678 -2.780470 H2O - H 12.64423 23.81009 -1.778960 H2O - O 8.259630 2.829700 -3.473810 H2O - H 8.013900 3.647710 -2.953730 H2O - H 9.157780 2.971230 -3.890110 H2O - O 7.982220 4.801960 -5.996200 H2O - H 7.529310 3.917140 -5.886740 H2O - H 7.337920 5.525630 -5.748830 H2O - O 11.53117 18.30955 -5.047760 H2O - H 11.68417 18.54452 -4.087870 H2O - H 11.34766 17.32871 -5.113270 H2O - O 9.942200 19.51708 -9.738340 H2O - H 9.714580 19.83909 -8.819370 H2O - H 9.472980 18.64894 -9.900130 H2O - O 7.966500 25.61426 -4.229200 H2O - H 7.639690 25.07279 -5.003800 H2O - H 7.371080 26.41013 -4.119360 H2O - O 3.559520 7.604070 -1.410910 H2O - H 3.490990 8.088790 -0.5389300 H2O - H 3.783840 8.263470 -2.128460 H2O - O 10.01593 8.217230 -7.424900 H2O - H 9.141250 8.685100 -7.298250 H2O - H 9.838380 7.259090 -7.649500 H2O - O 9.567870 12.02743 -10.04392 H2O - H 8.664680 11.61943 -9.910520 H2O - H 10.26426 11.33348 -9.860950 H2O - O 8.502310 16.87388 -9.676620 H2O - H 8.898620 15.95876 -9.750720 H2O - H 7.855580 17.00589 -10.42783 H2O - O 10.56074 24.27319 -4.059600 H2O - H 9.742330 24.69447 -3.668790 H2O - H 10.49936 24.31602 -5.056790 H2O - O 12.77782 26.53493 -7.654990 H2O - H 11.98939 26.46502 -7.043850 H2O - H 12.60996 25.96909 -8.462240 H2O - O 2.660590 1.767580 -6.580250 H2O - H 3.471970 1.757090 -5.995820 H2O - H 1.857070 1.943430 -6.011540 H2O - O 9.711420 2.277250 -9.335580 H2O - H 9.953270 1.453550 -8.822710 H2O - H 8.923570 2.074160 -9.916990 H2O - O 12.25677 3.307390 -7.156410 H2O - H 11.81168 3.811100 -6.416030 H2O - H 11.62829 3.254590 -7.932450 H2O - O 9.529690 8.716510 -14.27311 H2O - H 10.22770 9.396360 -14.04819 H2O - H 9.216050 8.875430 -15.20926 H2O - O 12.66256 20.20867 -10.09036 H2O - H 11.79170 19.90057 -9.707370 H2O - H 13.40132 19.92215 -9.480330 H2O - O 7.842450 22.81344 -10.71273 H2O - H 7.389020 22.35158 -9.950440 H2O - H 8.362390 23.58918 -10.35511 H2O - O 11.67508 24.32229 -13.66219 H2O - H 11.52755 25.31135 -13.66254 H2O - H 12.60135 24.13534 -13.98941 H2O - O 11.18632 5.365390 -5.433690 H2O - H 10.53445 5.758620 -6.082100 H2O - H 11.43454 6.064740 -4.763390 H2O - O 11.16277 6.685210 -12.42766 H2O - H 10.66556 5.826720 -12.30205 H2O - H 10.50405 7.437100 -12.45529 H2O - O 7.656770 6.304630 -10.75326 H2O - H 7.024050 6.654860 -11.44391 H2O - H 7.130370 5.839830 -10.04131 H2O - O 9.855250 15.21461 -14.46874 H2O - H 10.29252 15.50670 -13.61817 H2O - H 8.893720 15.01232 -14.28287 H2O - O 13.40490 20.08094 -12.65910 H2O - H 12.76534 20.64226 -13.18435 H2O - H 13.09290 20.04105 -11.70986 H2O - O 12.01549 25.02552 -9.722800 H2O - H 12.29550 25.73407 -10.37053 H2O - H 12.26149 24.13177 -10.09788 H2O - O 9.776120 21.20815 -12.06952 H2O - H 9.193530 21.93984 -11.71564 H2O - H 10.02406 20.60111 -11.31453 H2O - O 16.71448 26.52051 -15.83032 H2O - H 17.57795 26.98856 -15.64231 H2O - H 16.51772 25.89386 -15.07627 H2O - O 14.26346 2.985350 -13.37633 H2O - H 13.40157 2.767120 -12.91859 H2O - H 14.06522 3.281300 -14.31073 H2O - O 14.18441 3.887710 -16.15254 H2O - H 14.31300 4.846320 -15.89849 H2O - H 14.19639 3.815090 -17.14983 H2O - O 9.552660 4.527460 -11.79722 H2O - H 9.980800 3.997070 -11.06552 H2O - H 8.908710 5.175250 -11.39016 H2O - O 13.42588 6.224340 -9.452990 H2O - H 13.61239 5.817020 -10.34703 H2O - H 13.57723 5.532700 -8.746780 H2O - O 7.440880 11.91796 -12.83845 H2O - H 6.973680 11.03770 -12.92134 H2O - H 8.185860 11.82550 -12.17781 H2O - O 7.779770 19.10351 -16.65529 H2O - H 8.126790 18.25356 -17.05174 H2O - H 8.522310 19.55338 -16.15905 H2O - O 14.45322 21.63910 -16.89340 H2O - H 13.50776 21.87707 -17.11585 H2O - H 14.94125 22.47183 -16.63187 H2O - O 12.33849 25.49475 -18.31383 H2O - H 12.73317 24.66389 -18.70613 H2O - H 12.98556 26.24716 -18.43704 H2O - O 8.938450 26.95377 -18.83578 H2O - H 9.847170 26.87062 -19.24483 H2O - H 8.293930 27.24778 -19.54158 H2O - O 8.648260 7.623970 -17.65701 H2O - H 9.486990 7.655380 -17.11336 H2O - H 8.677250 8.358110 -18.33539 H2O - O 13.94764 6.079880 -18.84957 H2O - H 13.83457 6.615470 -18.01270 H2O - H 13.08232 5.624590 -19.05920 H2O - O 14.23996 24.62781 -14.52189 H2O - H 15.06123 24.41038 -15.04938 H2O - H 14.51435 24.91960 -13.60561 H2O - O 11.26259 8.830610 -4.528720 H2O - H 10.95696 8.893160 -5.478810 H2O - H 10.80511 9.542860 -3.996350 H2O - O 10.62477 26.47677 -0.8714200 H2O - H 10.89727 26.32155 7.8129999E-02 H2O - H 10.39456 25.59715 -1.287660 H2O - O 10.64956 2.664340 -1.168780 H2O - H 10.65576 1.723950 -1.508820 H2O - H 11.10736 3.250790 -1.836980 H2O - O 8.138620 10.21540 -4.136970 H2O - H 8.215260 11.11861 -3.714660 H2O - H 7.170630 9.974300 -4.206760 H2O - O 12.52243 18.98280 -2.730000 H2O - H 11.78423 18.73512 -2.102530 H2O - H 13.21120 19.50411 -2.226190 H2O - O 14.78871 20.17408 -1.472270 H2O - H 15.07113 19.96801 -0.5353800 H2O - H 15.16959 21.06054 -1.735190 H2O - O 14.52777 4.918940 -3.374950 H2O - H 13.75543 5.458030 -3.710910 H2O - H 15.27110 4.972100 -4.041760 H2O - O 10.16255 8.170430 -1.775750 H2O - H 9.324110 7.908420 -2.253630 H2O - H 10.47199 7.397280 -1.222140 H2O - O 9.737090 12.63647 -3.873460 H2O - H 10.04664 11.75729 -3.511210 H2O - H 10.05511 13.36435 -3.265960 H2O - O 13.03625 23.44507 -5.752940 H2O - H 13.30487 24.26826 -5.252740 H2O - H 13.19197 23.59688 -6.729010 H2O - O 14.36796 21.86629 -3.887470 H2O - H 14.07747 22.29546 -4.742720 H2O - H 14.20421 20.88178 -3.950060 H2O - O 9.788220 4.881670 -7.913320 H2O - H 9.192560 5.047900 -7.127470 H2O - H 9.593210 3.971000 -8.277530 H2O - O 14.75212 10.32868 -4.831160 H2O - H 14.79660 10.09138 -5.801580 H2O - H 14.55489 9.500550 -4.306470 H2O - O 12.34445 6.704970 -3.129310 H2O - H 12.03900 6.633730 -2.179770 H2O - H 11.85642 7.459430 -3.568210 H2O - O 12.51234 14.32473 -8.181510 H2O - H 13.03628 15.02483 -7.696380 H2O - H 12.35283 13.55589 -7.562290 H2O - O 12.08346 19.46320 -7.301230 H2O - H 13.01855 19.26338 -7.593940 H2O - H 11.84842 18.85788 -6.540740 H2O - O 13.15740 25.87506 -4.284930 H2O - H 13.51404 26.78119 -4.057470 H2O - H 12.16471 25.88076 -4.164350 H2O - O 13.86248 5.779140 -12.03218 H2O - H 12.97281 6.153320 -12.29390 H2O - H 13.92059 4.833820 -12.35310 H2O - O 15.13647 11.76234 -11.61385 H2O - H 14.30836 11.26624 -11.87487 H2O - H 15.05636 12.04033 -10.65661 H2O - O 11.68850 8.504070 -9.579850 H2O - H 12.03400 7.586420 -9.776200 H2O - H 11.25889 8.499390 -8.676850 H2O - O 14.44015 18.83912 -8.451630 H2O - H 15.29383 19.18256 -8.843160 H2O - H 14.28921 17.90608 -8.778200 H2O - O 11.69898 2.401210 -12.00749 H2O - H 12.35131 1.982940 -11.37543 H2O - H 11.10382 1.686450 -12.37479 H2O - O 11.89876 11.53686 -8.399500 H2O - H 11.06880 11.62626 -7.848890 H2O - H 12.22689 10.59438 -8.335650 H2O - O 15.11044 19.93103 -14.88831 H2O - H 14.64523 20.52911 -15.54091 H2O - H 14.48877 19.73849 -14.12906 H2O - O 5.839650 10.00472 -13.42688 H2O - H 5.781960 9.543850 -14.31248 H2O - H 5.778500 9.317970 -12.70256 H2O - O 12.52866 18.11319 -16.69429 H2O - H 13.32246 17.85261 -17.24381 H2O - H 12.71201 17.88751 -15.73749 H2O - O 13.38335 10.02843 -17.77154 H2O - H 14.22188 9.669400 -18.18137 H2O - H 12.85477 10.49711 -18.47931 H2O - O 14.60837 16.56580 -17.57416 H2O - H 14.80510 16.08685 -16.71865 H2O - H 15.27159 16.27645 -18.26439 H2O - O 13.15530 16.48909 -14.55058 H2O - H 12.98249 15.58273 -14.93612 H2O - H 13.54331 16.38044 -13.63536 H2O - O 14.75880 19.86386 -19.29916 H2O - H 13.93534 20.09838 -19.81579 H2O - H 14.82889 20.47541 -18.51107 H2O - O 6.966440 7.336510 -13.39804 H2O - H 6.673160 6.657180 -14.07073 H2O - H 7.595080 7.976210 -13.84030 H2O - O 13.87912 0.8155100 -20.23258 H2O - H 13.23134 5.8010001E-02 -20.31363 H2O - H 14.78279 0.4442300 -20.01919 H2O - O 7.907830 11.68833 -0.6382400 H2O - H 8.313080 10.90815 -0.1617100 H2O - H 7.773080 12.43100 1.7720001E-02 H2O - O 14.25913 23.85969 -1.869010 H2O - H 15.04194 24.44258 -2.086850 H2O - H 14.18061 23.15148 -2.570640 H2O - O 13.24232 1.906290 -3.049930 H2O - H 13.67123 2.686130 -3.505880 H2O - H 13.34965 2.013020 -2.061450 H2O - O 13.53620 11.94596 -3.173910 H2O - H 14.03240 11.30287 -3.757200 H2O - H 12.66432 11.53353 -2.909830 H2O - O 14.02258 15.30014 -0.9831500 H2O - H 13.67023 14.73150 -0.2398500 H2O - H 14.79608 15.83355 -0.6408600 H2O - O 14.44357 4.498260 -7.510200 H2O - H 15.26733 4.240180 -7.005400 H2O - H 13.66519 3.996010 -7.133530 H2O - O 12.87438 9.743150 -11.77223 H2O - H 12.33084 9.144650 -11.18370 H2O - H 12.33065 9.983210 -12.57643 H2O - O 11.16223 15.65305 -5.304620 H2O - H 11.40993 15.46113 -4.354980 H2O - H 10.33807 15.13473 -5.532880 H2O - O 13.88278 16.08294 -6.026270 H2O - H 13.23827 16.83847 -6.143720 H2O - H 13.62009 15.55942 -5.215760 H2O - O 14.14876 1.018020 -9.985930 H2O - H 14.72216 1.819800 -9.817590 H2O - H 14.11363 0.4671700 -9.152060 H2O - O 10.87549 5.869740 -0.6091900 H2O - H 10.01143 6.053800 -0.1406500 H2O - H 11.56173 5.612740 7.1280003E-02 H2O - O 11.22656 12.64331 -15.60601 H2O - H 12.21043 12.79367 -15.70303 H2O - H 10.79553 13.50294 -15.33170 H2O - O 14.63868 16.30793 -12.15430 H2O - H 15.15977 17.02936 -12.61037 H2O - H 15.12407 15.44086 -12.26649 H2O - O 13.71388 22.72946 -10.08064 H2O - H 13.32934 21.83398 -10.30479 H2O - H 14.60610 22.81620 -10.52383 H2O - O 14.77964 12.43078 -8.763850 H2O - H 13.80330 12.64264 -8.807140 H2O - H 14.91576 11.67073 -8.128390 H2O - O 11.98460 7.124900 -15.16008 H2O - H 11.67267 7.070800 -14.21152 H2O - H 11.53664 7.902140 -15.60192 H2O - O 10.19309 14.63762 -9.762340 H2O - H 11.01988 14.68936 -9.202230 H2O - H 10.08302 13.69819 -10.08695 H2O - O 14.91999 8.114070 -12.23641 H2O - H 14.23208 8.839340 -12.26400 H2O - H 14.45462 7.232470 -12.15771 H2O - O 14.19928 13.13129 -15.97370 H2O - H 14.47672 13.04967 -16.93097 H2O - H 14.52055 12.32556 -15.47611 H2O - O 14.54296 9.912640 -0.8987400 H2O - H 13.80910 10.59032 -0.9456400 H2O - H 15.41983 10.38014 -1.010750 H2O - O 15.01552 3.792160 -1.001350 H2O - H 15.05555 3.913720 -1.993130 H2O - H 14.43376 4.506900 -0.6131400 H2O - O 10.82483 10.74492 -2.064010 H2O - H 10.93062 9.797260 -1.762780 H2O - H 10.70873 11.32697 -1.259190 H2O - O 13.34244 14.75282 -3.797720 H2O - H 13.48648 13.76524 -3.860530 H2O - H 13.54237 15.04803 -2.863440 H2O - O 13.96647 10.33160 -15.00720 H2O - H 13.63630 10.20234 -15.94223 H2O - H 14.92511 10.05041 -14.96307 H2O - O 14.80933 7.950450 -3.692140 H2O - H 14.95019 7.577890 -4.609400 H2O - H 13.95333 7.586230 -3.325240 H2O - O 13.72349 16.41761 -9.630830 H2O - H 14.02968 16.58169 -10.56856 H2O - H 13.21931 15.55443 -9.603720 H2O - O 1.528290 20.34106 -16.67157 H2O - H 2.050470 19.66894 -17.19653 H2O - H 2.064490 21.18237 -16.60307 H2O - O 2.506890 19.78424 -9.233880 H2O - H 1.812650 20.48603 -9.074120 H2O - H 3.338940 20.03691 -8.740060 H2O - O 0.6198100 7.225640 -18.15770 H2O - H 1.575330 7.085440 -18.41719 H2O - H 0.2774600 8.042920 -18.62122 H2O - O 2.046590 26.06223 -14.51502 H2O - H 2.959860 26.24928 -14.15314 H2O - H 1.918140 25.07188 -14.56718 H2O - O 1.778550 11.91464 -2.320150 H2O - H 1.924720 12.13801 -1.356440 H2O - H 0.8342300 11.60795 -2.439370 H2O - O 2.528730 16.90481 -3.423560 H2O - H 3.265390 17.16416 -4.048120 H2O - H 1.771490 17.54842 -3.534790 H2O - O 4.728200 23.94659 -1.588530 H2O - H 5.530670 23.59580 -2.071220 H2O - H 5.033380 24.44166 -0.7750300 H2O - O 1.394300 24.01005 -5.950720 H2O - H 1.445800 23.35495 -5.196940 H2O - H 2.240060 24.54320 -5.971580 H2O - O 2.450740 24.34004 -3.247580 H2O - H 3.125570 23.85615 -2.690400 H2O - H 2.918570 24.76341 -4.023400 H2O - O 5.577860 19.96187 -10.29632 H2O - H 5.631340 20.36670 -11.20914 H2O - H 5.294050 19.00703 -10.38429 H2O - O 3.804240 21.83894 -7.583950 H2O - H 3.482460 22.43447 -8.320020 H2O - H 4.788820 21.97184 -7.470160 H2O - O 0.6885100 10.67925 -11.49360 H2O - H 5.6109998E-02 10.33872 -10.79782 H2O - H 1.494160 10.08717 -11.51310 H2O - O 27.08427 3.303330 -2.205150 H2O - H 27.77269 2.597240 -2.039260 H2O - H 27.40061 4.161810 -1.801480 H2O - O 26.70665 12.57977 -10.72839 H2O - H 27.30229 12.50672 -11.52830 H2O - H 25.97959 11.89754 -10.80564 H2O - O 29.19398 14.38447 -14.41198 H2O - H 29.52021 15.32095 -14.28328 H2O - H 29.88305 13.87155 -14.92393 H2O - O 28.31013 9.333470 -14.19967 H2O - H 27.79368 8.664160 -13.66553 H2O - H 27.92436 10.24153 -14.03658 H2O - O 29.48135 17.95212 -20.27077 H2O - H 28.95232 17.87442 -21.11581 H2O - H 28.92685 17.61068 -19.51185 H2O - O 29.49928 5.998640 -16.02885 H2O - H 30.27161 6.074590 -15.39819 H2O - H 29.71873 6.497400 -16.86735 H2O - O 27.96868 7.758400 -19.90134 H2O - H 28.09281 6.954520 -19.31965 H2O - H 27.06639 7.709010 -20.32963 H2O - O 27.02610 11.84703 -4.443670 H2O - H 26.98817 12.24378 -5.360820 H2O - H 26.12584 11.47554 -4.216680 H2O - O 27.06890 8.803070 -4.125070 H2O - H 26.89653 8.610480 -5.091090 H2O - H 27.99978 8.514570 -3.900920 H2O - O 25.12677 11.03716 -7.423150 H2O - H 24.15800 10.92925 -7.199880 H2O - H 25.41868 11.95459 -7.152790 H2O - O 25.84154 15.05688 -10.00736 H2O - H 26.01002 14.07117 -10.00887 H2O - H 25.77986 15.37388 -10.95377 H2O - O 28.16562 6.886590 -8.432970 H2O - H 28.78091 6.439090 -7.784000 H2O - H 27.43060 7.333610 -7.923140 H2O - O 27.84939 5.508880 -10.91134 H2O - H 28.17014 6.029930 -10.12037 H2O - H 28.38788 4.669300 -10.98301 H2O - O 27.80509 1.711720 -10.06771 H2O - H 28.52251 1.327890 -10.64907 H2O - H 27.06473 2.047430 -10.65009 H2O - O 28.53098 21.42934 -17.89124 H2O - H 28.55696 21.09565 -18.83356 H2O - H 28.56949 22.42854 -17.90291 H2O - O 29.28544 10.94032 -2.535270 H2O - H 28.52154 11.09711 -3.161270 H2O - H 28.99133 11.16574 -1.606460 H2O - O 27.95067 15.19833 -5.515390 H2O - H 27.56582 16.04694 -5.878370 H2O - H 27.90574 15.22632 -4.516790 H2O - O 29.15318 22.62635 -7.106390 H2O - H 28.73809 22.57302 -6.198180 H2O - H 29.95765 23.21837 -7.057880 H2O - O 17.15107 11.72841 -4.246970 H2O - H 16.91565 12.70000 -4.271110 H2O - H 16.30688 11.19262 -4.263350 H2O - O 14.68387 9.836040 -7.748420 H2O - H 14.36057 8.925730 -7.489960 H2O - H 15.35093 9.742380 -8.487520 H2O - O 16.92666 1.736420 -11.75162 H2O - H 16.46140 2.267540 -11.04348 H2O - H 16.37798 1.764650 -12.58718 H2O - O 15.27051 25.11207 -11.94792 H2O - H 14.30160 25.16647 -11.70657 H2O - H 15.68641 24.35770 -11.44004 H2O - O 17.63222 24.89032 -13.63204 H2O - H 18.48996 24.74330 -13.13942 H2O - H 16.89167 24.44634 -13.12760 H2O - O 19.49118 15.16050 -15.46459 H2O - H 18.91422 15.68944 -16.08695 H2O - H 20.06536 15.79209 -14.94361 H2O - O 16.06830 17.53445 -19.90246 H2O - H 16.70245 17.45647 -19.13318 H2O - H 15.63660 18.43598 -19.87304 H2O - O 16.66411 18.13527 -13.08367 H2O - H 17.58914 18.37403 -13.37917 H2O - H 16.01122 18.71461 -13.57162 H2O - O 16.34210 14.82990 -19.83328 H2O - H 17.14673 14.33679 -20.16406 H2O - H 16.38428 15.77259 -20.16425 H2O - O 14.81735 12.69647 -18.46277 H2O - H 15.11319 11.81167 -18.82279 H2O - H 15.44450 13.40292 -18.79081 H2O - O 15.20139 6.894030 -6.030510 H2O - H 16.04237 6.980430 -6.564630 H2O - H 14.68945 6.101920 -6.362890 H2O - O 15.86748 15.01918 -15.20077 H2O - H 15.15543 14.36027 -15.44332 H2O - H 16.21914 14.79263 -14.29247 H2O - O 15.99632 13.94960 -12.61807 H2O - H 16.97294 13.88860 -12.41191 H2O - H 15.55395 13.09921 -12.33321 H2O - O 16.36673 22.95275 -10.71811 H2O - H 16.36157 23.24526 -9.761860 H2O - H 17.19555 22.41920 -10.88658 H2O - O 18.78502 25.35714 -10.06101 H2O - H 18.99592 24.95618 -10.95250 H2O - H 19.51427 25.11743 -9.420120 H2O - O 21.31272 7.039710 -10.23375 H2O - H 20.65836 7.791560 -10.31468 H2O - H 21.82791 6.968630 -11.08787 H2O - O 22.06637 12.07066 -10.78977 H2O - H 21.85583 11.68052 -11.68613 H2O - H 21.31727 12.67491 -10.51822 H2O - O 19.59624 16.88709 -11.72089 H2O - H 20.46069 17.02090 -11.23632 H2O - H 19.57176 17.50082 -12.51003 H2O - O 17.21368 19.19420 -16.60083 H2O - H 16.46477 19.57984 -16.06193 H2O - H 17.83234 19.93354 -16.86661 H2O - O 18.62392 21.17682 -9.920380 H2O - H 17.82031 20.58222 -9.946210 H2O - H 18.83149 21.39546 -8.966910 H2O - O 16.51008 23.70398 -15.93343 H2O - H 16.27388 23.98893 -16.86241 H2O - H 17.49762 23.55446 -15.88438 H2O - O 14.46515 1.044770 -16.38399 H2O - H 14.51384 1.997810 -16.08507 H2O - H 15.29798 0.8241800 -16.89166 H2O - O 16.93922 4.203840 -13.57748 H2O - H 15.99932 3.873590 -13.66428 H2O - H 17.46880 3.533370 -13.05785 H2O - O 16.51571 6.289960 -19.72726 H2O - H 16.40081 5.658740 -20.49431 H2O - H 15.61831 6.476820 -19.32756 H2O - O 16.06442 9.545850 -18.67736 H2O - H 16.62610 10.10585 -19.28639 H2O - H 16.66205 8.927530 -18.16695 H2O - O 18.21272 8.262880 -17.65721 H2O - H 18.97020 8.835950 -17.34446 H2O - H 18.54062 7.669940 -18.39267 H2O - O 18.79535 4.910480 -1.887630 H2O - H 19.31361 4.827110 -2.738780 H2O - H 17.95462 5.419650 -2.071770 H2O - O 21.35848 25.86845 -5.635040 H2O - H 21.27403 26.86170 -5.714500 H2O - H 22.29488 25.64617 -5.363480 H2O - O 15.61317 18.03291 -2.889760 H2O - H 15.22269 18.90953 -2.608600 H2O - H 14.93939 17.31286 -2.723770 H2O - O 25.69817 26.76399 -6.854870 H2O - H 25.05239 26.57226 -6.115810 H2O - H 25.26761 26.53026 -7.726640 H2O - O 19.16254 10.35854 -5.633500 H2O - H 18.24372 10.75308 -5.623040 H2O - H 19.14294 9.485290 -5.146620 H2O - O 18.20967 19.05732 -6.581410 H2O - H 17.43860 18.59980 -7.024270 H2O - H 18.15910 18.89176 -5.596500 H2O - O 19.39577 24.00240 -5.312270 H2O - H 20.11442 24.68020 -5.467630 H2O - H 19.49364 23.26997 -5.986040 H2O - O 21.00886 25.60481 -8.375950 H2O - H 21.26401 25.71488 -7.415330 H2O - H 21.83383 25.41345 -8.907740 H2O - O 15.99283 3.440120 -9.662290 H2O - H 16.77561 4.031780 -9.855140 H2O - H 15.30735 3.967400 -9.160220 H2O - O 20.40152 11.23245 -8.044510 H2O - H 19.98426 11.38713 -7.148980 H2O - H 21.29432 10.80161 -7.913030 H2O - O 22.47280 19.70950 -7.854690 H2O - H 23.20327 20.17279 -7.352920 H2O - H 22.39836 20.11823 -8.764310 H2O - O 23.98034 23.58366 -11.65363 H2O - H 23.96242 23.16500 -12.56160 H2O - H 24.35497 22.92349 -11.00261 H2O - O 19.17517 21.16477 -16.46504 H2O - H 18.61475 21.30413 -15.64864 H2O - H 18.86089 21.78827 -17.18093 H2O - O 21.84690 22.56530 -16.49212 H2O - H 21.91879 22.41531 -17.47819 H2O - H 20.92722 22.30940 -16.19427 H2O - O 17.17290 24.91584 -3.604780 H2O - H 17.78772 25.36846 -2.958920 H2O - H 17.67193 24.73808 -4.452940 H2O - O 16.76005 9.127270 -9.655540 H2O - H 16.28218 9.006580 -10.52565 H2O - H 17.74215 9.020400 -9.810680 H2O - O 24.95606 6.092530 -7.276780 H2O - H 24.09598 6.447180 -7.643520 H2O - H 25.44991 5.625420 -8.010210 H2O - O 16.48674 19.46109 -10.19229 H2O - H 16.92561 18.65536 -9.794550 H2O - H 16.31115 19.28615 -11.16109 H2O - O 22.47944 21.16219 -9.956400 H2O - H 23.38097 21.59392 -9.985580 H2O - H 21.99117 21.38013 -10.80143 H2O - O 17.66181 16.61500 -16.87018 H2O - H 17.74849 17.57635 -16.60885 H2O - H 17.01406 16.17079 -16.25123 H2O - O 27.37993 22.01498 -13.23732 H2O - H 27.92906 21.39544 -13.79823 H2O - H 27.87375 22.20279 -12.38827 H2O - O 17.60008 21.13232 -14.36489 H2O - H 17.65611 21.58695 -13.47597 H2O - H 16.63663 21.01418 -14.60534 H2O - O 19.25185 24.26815 -15.98594 H2O - H 18.58374 24.64932 -15.34693 H2O - H 20.17097 24.44975 -15.63631 H2O - O 17.78214 11.10773 -12.27427 H2O - H 16.90538 11.47398 -11.96260 H2O - H 18.29717 11.84092 -12.71834 H2O - O 16.54439 9.334330 -14.89049 H2O - H 16.78938 8.432910 -15.24746 H2O - H 16.11555 9.219520 -13.99444 H2O - O 19.59223 16.08432 -18.74242 H2O - H 18.80356 16.24128 -18.14797 H2O - H 19.87987 15.13107 -18.64984 H2O - O 23.47943 16.28144 -17.82559 H2O - H 23.67476 15.31877 -17.63822 H2O - H 23.26463 16.73964 -16.96309 H2O - O 21.45652 22.22945 -19.13784 H2O - H 20.46029 22.14364 -19.12524 H2O - H 21.84167 21.43495 -19.60733 H2O - O 19.68023 21.74005 -12.26048 H2O - H 19.41028 21.30003 -11.40403 H2O - H 20.47601 21.26108 -12.63105 H2O - O 19.62446 27.31176 -19.97581 H2O - H 19.32209 27.57976 -20.89055 H2O - H 18.81906 27.13913 -19.40877 H2O - O 19.13220 0.7433000 -14.26471 H2O - H 18.70163 0.6376300 -13.36836 H2O - H 19.16384 -0.1498300 -14.71340 H2O - O 18.48861 4.205270 -17.39211 H2O - H 17.58965 4.468950 -17.74189 H2O - H 18.85010 3.465640 -17.95980 H2O - O 20.12065 8.813630 -15.34025 H2O - H 19.47891 8.868470 -14.57529 H2O - H 20.13618 7.873250 -15.68000 H2O - O 20.47204 13.73870 -17.75442 H2O - H 21.33000 13.23211 -17.66910 H2O - H 20.33340 14.27828 -16.92398 H2O - O 19.23649 6.709530 -19.67380 H2O - H 19.62612 6.330580 -20.51320 H2O - H 18.24769 6.801510 -19.79137 H2O - O 20.43089 18.50269 -19.60755 H2O - H 20.31413 17.52901 -19.41181 H2O - H 20.66761 18.97509 -18.75855 H2O - O 23.57549 2.138730 -19.30550 H2O - H 23.31671 1.558650 -18.53314 H2O - H 23.11627 3.022130 -19.21205 H2O - O 17.50092 11.25721 -1.224960 H2O - H 17.61940 11.35585 -2.213010 H2O - H 17.98451 12.00325 -0.7671700 H2O - O 16.99451 6.999960 -2.307210 H2O - H 16.89508 7.553750 -1.480510 H2O - H 16.15801 7.078820 -2.849470 H2O - O 16.79715 16.27345 -6.242620 H2O - H 15.92223 16.55823 -5.850960 H2O - H 16.62429 15.80600 -7.109580 H2O - O 21.06849 22.99191 -3.299140 H2O - H 20.41961 23.38587 -3.950100 H2O - H 21.52654 22.21542 -3.731870 H2O - O 19.54254 1.427660 -1.426190 H2O - H 19.31669 2.398690 -1.348150 H2O - H 20.53343 1.334960 -1.523890 H2O - O 16.07554 15.09241 -8.467100 H2O - H 15.20832 15.56198 -8.632760 H2O - H 15.96961 14.12749 -8.707360 H2O - O 21.80414 20.27814 -14.04650 H2O - H 22.26083 20.01293 -14.89568 H2O - H 22.45583 20.19751 -13.29232 H2O - O 18.43244 21.90959 -6.833780 H2O - H 18.13395 20.99026 -6.577380 H2O - H 17.62803 22.45428 -7.070910 H2O - O 23.92816 25.92697 -4.745410 H2O - H 23.60143 26.85285 -4.935100 H2O - H 24.06653 25.83058 -3.759730 H2O - O 17.51184 1.208180 -5.241820 H2O - H 17.78721 0.4412800 -5.821510 H2O - H 16.58588 1.039470 -4.904000 H2O - O 18.72629 8.677590 -12.94196 H2O - H 18.23626 7.983130 -12.41509 H2O - H 18.41471 9.581830 -12.64996 H2O - O 19.91942 3.760650 -4.254490 H2O - H 19.61516 2.868090 -3.921670 H2O - H 20.91920 3.773970 -4.270600 H2O - O 16.64735 14.57131 -4.133240 H2O - H 16.67425 15.07158 -4.998690 H2O - H 15.80728 14.81362 -3.647880 H2O - O 22.08822 20.53042 -4.460780 H2O - H 21.50745 19.98876 -3.853070 H2O - H 22.08091 20.11246 -5.369220 H2O - O 24.63640 24.01783 -6.849050 H2O - H 24.09917 24.30597 -7.641740 H2O - H 24.45533 24.64615 -6.092450 H2O - O 16.95295 24.02006 -8.131070 H2O - H 17.35636 24.70778 -8.734650 H2O - H 16.15797 24.41962 -7.674610 H2O - O 17.19206 6.461930 -12.09196 H2O - H 16.35077 7.000770 -12.13530 H2O - H 17.17417 5.778760 -12.82200 H2O - O 20.18042 13.68550 -9.446810 H2O - H 20.16491 12.82903 -8.930840 H2O - H 20.45610 14.42545 -8.833240 H2O - O 20.73911 8.685150 -2.746250 H2O - H 19.84797 8.475350 -3.148570 H2O - H 20.60419 9.299350 -1.968720 H2O - O 17.55413 17.07278 -9.628990 H2O - H 18.15935 16.76115 -10.36152 H2O - H 17.23499 16.27650 -9.115100 H2O - O 24.16522 19.71817 -12.61075 H2O - H 24.75956 19.44306 -11.85505 H2O - H 24.58366 20.49418 -13.08268 H2O - O 25.05762 21.90873 -9.906120 H2O - H 25.74467 22.60902 -9.712290 H2O - H 25.52464 21.05059 -10.11944 H2O - O 21.43769 18.97384 -16.81917 H2O - H 22.38856 19.23504 -16.98539 H2O - H 20.92788 19.78376 -16.52914 H2O - O 23.58428 24.90485 -9.380680 H2O - H 23.71408 24.36507 -10.21242 H2O - H 24.32806 25.56948 -9.309490 H2O - O 24.50504 23.40625 -16.23760 H2O - H 24.61520 24.05176 -16.99337 H2O - H 23.56576 23.06314 -16.24225 H2O - O 26.28443 8.519550 -6.994080 H2O - H 25.82593 9.403440 -7.086310 H2O - H 25.59119 7.799490 -6.963400 H2O - O 25.50651 4.661430 -9.891180 H2O - H 26.49988 4.754180 -9.959110 H2O - H 25.07838 5.375960 -10.44450 H2O - O 18.53027 14.31829 -11.58665 H2O - H 19.00525 15.19470 -11.50732 H2O - H 18.70828 13.78048 -10.76259 H2O - O 22.86654 14.44778 -13.70692 H2O - H 22.29832 14.30897 -12.89584 H2O - H 22.42775 15.12788 -14.29423 H2O - O 23.56373 13.76003 -16.54214 H2O - H 23.84476 12.87204 -16.90615 H2O - H 23.46033 13.68278 -15.55050 H2O - O 24.77109 22.03283 -13.79654 H2O - H 24.50777 22.42027 -14.68003 H2O - H 25.75956 22.13329 -13.68327 H2O - O 20.09556 24.65418 -12.39559 H2O - H 20.80781 25.03431 -12.98568 H2O - H 20.46345 23.85362 -11.92254 H2O - O 25.49050 21.35265 -17.91959 H2O - H 26.44041 21.20212 -18.19344 H2O - H 25.36857 22.32082 -17.70098 H2O - O 21.63887 26.74213 -18.26830 H2O - H 21.09521 27.28183 -17.62552 H2O - H 21.08353 26.55113 -19.07769 H2O - O 21.87850 4.543340 -15.07561 H2O - H 22.07663 3.697510 -14.58031 H2O - H 22.72961 4.893840 -15.46646 H2O - O 20.49347 1.309350 -16.72880 H2O - H 20.19444 1.326220 -15.77471 H2O - H 21.32055 1.864570 -16.81630 H2O - O 19.83371 9.580960 -10.39990 H2O - H 19.86736 10.42385 -9.862860 H2O - H 19.50356 9.798070 -11.31852 H2O - O 17.93546 11.48102 -16.25592 H2O - H 18.68143 11.84330 -15.69709 H2O - H 17.52549 10.70319 -15.77958 H2O - O 25.05314 18.53654 -19.31187 H2O - H 24.46776 17.76614 -19.05924 H2O - H 24.60462 19.38586 -19.03352 H2O - O 15.96450 24.24333 -18.67815 H2O - H 16.62147 23.58632 -19.04793 H2O - H 15.05879 24.03453 -19.04707 H2O - O 17.14081 26.57199 -18.55278 H2O - H 16.96245 26.76559 -17.58805 H2O - H 16.81617 25.64931 -18.76083 H2O - O 26.00154 11.81730 -18.92781 H2O - H 26.91658 11.43511 -19.05682 H2O - H 25.48894 11.71897 -19.78079 H2O - O 17.29568 6.838650 -15.54071 H2O - H 17.89468 7.170740 -16.26934 H2O - H 17.70515 6.021250 -15.13550 H2O - O 24.11768 11.17151 -17.26676 H2O - H 24.81525 11.40599 -17.94382 H2O - H 24.57177 10.90101 -16.41785 H2O - O 28.48456 10.34614 -19.54036 H2O - H 29.34820 10.43390 -19.04395 H2O - H 28.20859 9.384980 -19.53783 H2O - O 24.62412 6.466920 -19.32468 H2O - H 23.95848 6.093290 -19.97069 H2O - H 24.49544 7.456930 -19.26711 H2O - O 20.87631 9.243900 -19.02034 H2O - H 20.45829 8.425090 -18.62687 H2O - H 20.15063 9.872300 -19.30052 H2O - O 18.75061 11.28327 -18.83370 H2O - H 18.33327 11.33726 -17.92655 H2O - H 19.31906 12.09380 -18.97475 H2O - O 22.88891 15.37687 -20.33249 H2O - H 22.38661 16.00315 -20.92871 H2O - H 23.06075 15.83279 -19.45922 H2O - O 18.60393 22.95546 -1.877860 H2O - H 19.54119 23.05570 -2.211790 H2O - H 17.98392 23.40590 -2.520270 H2O - O 18.07285 15.81079 -2.304620 H2O - H 17.66417 15.14469 -2.928550 H2O - H 18.32266 16.62743 -2.824900 H2O - O 18.08876 18.32468 -3.666930 H2O - H 17.20574 18.26455 -3.201460 H2O - H 18.73453 18.80175 -3.070790 H2O - O 22.60420 4.308940 -3.830330 H2O - H 23.06387 5.179910 -4.003830 H2O - H 23.21020 3.728390 -3.286510 H2O - O 22.12056 7.054920 -1.033870 H2O - H 21.67987 7.358510 -1.878630 H2O - H 22.35527 7.858560 -0.4869900 H2O - O 21.06942 18.74388 -2.775240 H2O - H 21.41370 18.77657 -1.836950 H2O - H 20.98297 17.78705 -3.052760 H2O - O 25.09343 19.89757 -4.568640 H2O - H 24.67310 20.49662 -5.250150 H2O - H 25.81499 20.40416 -4.096720 H2O - O 22.53669 24.55641 -1.891960 H2O - H 21.88967 24.05020 -2.462140 H2O - H 23.46653 24.32640 -2.179150 H2O - O 23.77300 0.9157900 -5.771150 H2O - H 22.87081 1.158070 -6.128010 H2O - H 24.22788 1.748410 -5.455180 H2O - O 18.81920 7.990160 -4.449330 H2O - H 18.01818 7.789140 -3.885450 H2O - H 18.96268 7.232260 -5.085730 H2O - O 19.15083 13.67949 -1.268820 H2O - H 19.94958 13.51603 -1.847850 H2O - H 18.84061 14.62004 -1.407150 H2O - O 19.74876 15.91425 -6.284360 H2O - H 18.75005 15.95717 -6.311400 H2O - H 20.11779 16.71629 -6.753980 H2O - O 24.29641 17.66796 -8.801950 H2O - H 23.98352 16.72840 -8.662910 H2O - H 23.55113 18.29273 -8.569090 H2O - O 25.17336 26.86920 -9.529680 H2O - H 25.93664 27.51234 -9.591190 H2O - H 24.57002 27.01038 -10.31456 H2O - O 19.26512 5.819910 -6.024870 H2O - H 19.85951 5.259540 -5.448080 H2O - H 19.49610 5.652050 -6.983240 H2O - O 20.58222 4.780780 -8.842870 H2O - H 21.09126 4.722000 -7.984130 H2O - H 21.02414 5.456480 -9.432890 H2O - O 22.12938 4.423810 -6.612490 H2O - H 22.22632 4.221770 -5.637920 H2O - H 22.82937 3.918120 -7.116770 H2O - O 17.05528 6.697280 -8.120210 H2O - H 17.31177 5.916320 -8.689700 H2O - H 16.71868 7.429800 -8.711910 H2O - O 21.54048 17.18495 -10.08690 H2O - H 22.01712 16.43917 -9.621480 H2O - H 21.13637 17.78728 -9.398500 H2O - O 24.39778 21.22213 -6.594050 H2O - H 25.30129 20.86585 -6.832270 H2O - H 24.34578 22.18040 -6.875160 H2O - O 26.73045 17.35900 -7.310660 H2O - H 25.78769 17.55003 -7.583990 H2O - H 27.30017 17.31393 -8.131260 H2O - O 25.34612 25.53801 -13.25152 H2O - H 24.64428 25.60632 -13.96058 H2O - H 24.96102 25.05803 -12.46328 H2O - O 18.05880 5.047480 -10.03155 H2O - H 18.98099 4.985720 -9.649760 H2O - H 18.09513 5.584520 -10.87433 H2O - O 16.77997 3.952180 -5.724830 H2O - H 17.15917 3.092640 -5.382210 H2O - H 17.52078 4.618200 -5.812060 H2O - O 22.78810 10.09564 -6.929460 H2O - H 22.65539 9.167600 -7.277500 H2O - H 22.61172 10.09808 -5.945140 H2O - O 22.68132 7.708490 -7.835810 H2O - H 22.56310 7.494280 -8.805420 H2O - H 22.06464 7.130440 -7.301420 H2O - O 20.56278 18.12261 -7.415100 H2O - H 19.78712 18.61431 -7.019400 H2O - H 21.26628 18.78530 -7.671860 H2O - O 19.40138 18.85688 -14.14338 H2O - H 20.31770 19.25186 -14.20945 H2O - H 18.73566 19.53563 -14.45341 H2O - O 28.25808 22.67906 -10.69524 H2O - H 28.08259 23.39904 -10.02380 H2O - H 28.69330 21.90691 -10.23224 H2O - O 24.00626 26.85167 -15.37558 H2O - H 24.69016 27.27510 -14.78146 H2O - H 24.46659 26.48073 -16.18212 H2O - O 24.15243 24.67271 -18.62089 H2O - H 23.23561 25.06887 -18.57106 H2O - H 24.52676 24.84230 -19.53255 H2O - O 24.24849 1.555770 -11.19203 H2O - H 23.42592 2.116000 -11.09444 H2O - H 24.74620 1.854620 -12.00626 H2O - O 26.23757 2.240040 -13.27466 H2O - H 25.89400 2.623060 -14.13212 H2O - H 27.23188 2.153490 -13.33686 H2O - O 21.61650 2.567340 -9.990500 H2O - H 20.83152 1.958700 -10.10607 H2O - H 21.28477 3.473460 -9.728020 H2O - O 24.57050 10.84150 -10.10495 H2O - H 23.69075 11.30780 -10.19766 H2O - H 24.63473 10.45639 -9.184320 H2O - O 26.93449 7.359920 -12.84783 H2O - H 27.21697 6.756930 -12.10177 H2O - H 26.10933 7.851280 -12.56912 H2O - O 19.04050 13.00940 -13.86359 H2O - H 19.05003 13.66161 -14.62157 H2O - H 19.05189 13.51738 -13.00229 H2O - O 21.61679 25.23289 -14.74975 H2O - H 21.89531 26.17591 -14.93182 H2O - H 22.33726 24.61752 -15.06949 H2O - O 29.13836 24.18382 -14.42954 H2O - H 29.06176 25.10182 -14.04044 H2O - H 28.28895 23.68716 -14.25111 H2O - O 22.83320 8.883780 -13.83028 H2O - H 22.13452 9.488380 -14.21279 H2O - H 23.51183 8.688430 -14.53831 H2O - O 25.17927 10.07436 -14.99242 H2O - H 25.12364 10.72333 -14.23364 H2O - H 26.13698 9.821310 -15.12939 H2O - O 28.66798 14.54085 -8.006900 H2O - H 28.58000 14.74884 -7.032730 H2O - H 27.84141 14.84969 -8.477450 H2O - O 21.35091 11.48491 -13.47735 H2O - H 21.77592 11.36825 -14.37500 H2O - H 20.40851 11.79383 -13.60561 H2O - O 21.75313 16.59325 -14.76974 H2O - H 21.63793 17.34531 -15.41868 H2O - H 22.28704 16.92041 -13.99005 H2O - O 24.05411 19.51978 -16.25935 H2O - H 24.48775 18.85166 -15.65472 H2O - H 24.76480 19.98295 -16.78888 H2O - O 29.09355 20.55634 -14.96301 H2O - H 29.94881 20.13335 -15.26238 H2O - H 28.60136 20.89008 -15.76698 H2O - O 28.30090 3.559280 -16.99355 H2O - H 28.03081 4.097510 -17.79190 H2O - H 28.84299 4.137930 -16.38421 H2O - O 20.40821 6.219020 -16.48711 H2O - H 20.90295 5.584610 -15.89318 H2O - H 19.69727 5.713530 -16.97603 H2O - O 21.67656 11.24223 -16.03246 H2O - H 22.32867 10.95964 -16.73595 H2O - H 20.95614 10.55188 -15.96605 H2O - O 26.26665 14.68413 -17.38120 H2O - H 25.38744 14.22055 -17.49113 H2O - H 26.88658 14.37254 -18.10134 H2O - O 18.87430 23.22178 -18.46000 H2O - H 19.17228 23.68599 -17.62590 H2O - H 18.71062 23.90795 -19.16878 H2O - O 22.13230 4.420520 -19.25141 H2O - H 22.25750 5.270880 -18.74031 H2O - H 21.15527 4.285390 -19.41616 H2O - O 27.04806 1.260140 -17.70807 H2O - H 27.92899 1.576930 -17.35648 H2O - H 26.81022 1.801740 -18.51436 H2O - O 22.65798 12.59079 -19.50295 H2O - H 22.66431 13.46534 -19.98785 H2O - H 21.88730 12.04577 -19.83311 H2O - O 21.33680 16.16621 -3.879920 H2O - H 21.42574 15.44169 -3.196430 H2O - H 20.88255 15.79159 -4.688200 H2O - O 24.90555 19.52870 -1.783200 H2O - H 24.72946 19.68735 -2.754710 H2O - H 24.75827 18.55991 -1.583850 H2O - O 25.52819 25.91864 -2.372820 H2O - H 25.74591 25.37407 -1.562850 H2O - H 26.26215 26.58139 -2.521360 H2O - O 24.20747 11.70403 -2.424260 H2O - H 24.23023 11.07355 -1.648390 H2O - H 25.02467 12.27963 -2.394790 H2O - O 24.16065 2.765480 -2.438210 H2O - H 25.14708 2.917470 -2.376090 H2O - H 23.85346 2.304190 -1.605840 H2O - O 23.59807 6.964920 -3.942130 H2O - H 22.65389 7.288940 -4.001710 H2O - H 24.19317 7.743580 -3.743250 H2O - O 22.81955 10.03640 -4.287820 H2O - H 22.32294 9.430360 -3.666450 H2O - H 23.50707 10.53991 -3.764550 H2O - O 23.18738 17.36941 -12.59435 H2O - H 22.83989 17.30095 -11.65917 H2O - H 23.37614 18.33018 -12.79759 H2O - O 23.94639 17.44171 -3.947390 H2O - H 22.98636 17.25542 -4.156280 H2O - H 24.16678 18.36938 -4.248820 H2O - O 26.86653 23.34586 -8.189230 H2O - H 27.75935 22.99808 -7.903020 H2O - H 26.24804 23.32887 -7.403610 H2O - O 27.89002 25.62539 -5.695780 H2O - H 27.01888 25.83852 -6.138150 H2O - H 28.60882 26.17702 -6.118890 H2O - O 19.54734 0.9113200 -9.917070 H2O - H 19.46861 -4.1650001E-02 -9.624400 H2O - H 18.62866 1.289540 -10.03094 H2O - O 26.36837 2.830590 -4.936200 H2O - H 25.94538 3.590990 -5.429030 H2O - H 26.56538 3.123800 -4.000670 H2O - O 25.62836 6.032260 -2.026540 H2O - H 24.65828 6.125440 -1.802350 H2O - H 25.71127 5.570390 -2.909600 H2O - O 21.58157 13.70773 -2.541760 H2O - H 22.40581 13.74535 -1.976760 H2O - H 21.79145 13.21075 -3.383750 H2O - O 21.72682 13.86102 -6.578390 H2O - H 21.44642 13.03121 -6.095900 H2O - H 21.03234 14.56619 -6.435390 H2O - O 25.90209 19.30537 -10.47131 H2O - H 26.53075 18.58146 -10.75548 H2O - H 25.36500 18.97783 -9.693970 H2O - O 29.42093 20.61165 -9.048710 H2O - H 29.36035 19.71713 -8.605820 H2O - H 29.36198 21.32216 -8.347490 H2O - O 27.75916 26.70886 -13.64231 H2O - H 26.90142 26.20087 -13.56339 H2O - H 27.96835 26.83780 -14.61164 H2O - O 21.55186 1.123060 -7.632590 H2O - H 21.47651 1.881790 -8.279620 H2O - H 21.54391 0.2632400 -8.143130 H2O - O 22.42065 6.476850 -12.81310 H2O - H 21.70066 6.049190 -13.35966 H2O - H 22.57357 7.404930 -13.15262 H2O - O 29.52346 8.892990 -9.371000 H2O - H 29.09246 9.759390 -9.118860 H2O - H 28.84636 8.161570 -9.289940 H2O - O 21.25851 12.08091 -4.732040 H2O - H 21.85849 11.29311 -4.592820 H2O - H 20.31778 11.75554 -4.827840 H2O - O 25.90035 13.55319 -6.404850 H2O - H 25.21471 14.03715 -5.861070 H2O - H 26.69677 14.14685 -6.520110 H2O - O 25.66060 16.40906 -12.23518 H2O - H 24.78449 16.88252 -12.32613 H2O - H 26.05449 16.28411 -13.14581 H2O - O 26.72566 20.25344 -7.293460 H2O - H 26.91086 19.36855 -6.866060 H2O - H 27.40116 20.41005 -8.013990 H2O - O 29.13302 2.606020 -7.928940 H2O - H 28.99192 1.959860 -7.178900 H2O - H 28.61777 2.290850 -8.725930 H2O - O 24.86539 8.989740 -12.14301 H2O - H 24.07662 9.005940 -12.75749 H2O - H 24.70990 9.644180 -11.40306 H2O - O 28.72074 12.10994 -12.75860 H2O - H 29.21699 12.66812 -13.42356 H2O - H 29.37678 11.53944 -12.26450 H2O - O 25.96198 17.84087 -15.24604 H2O - H 26.35089 18.23696 -16.07783 H2O - H 26.31019 16.90943 -15.14033 H2O - O 26.71044 15.28422 -14.71862 H2O - H 26.35559 15.02779 -15.61769 H2O - H 27.58049 14.81406 -14.57040 H2O - O 28.91736 17.90206 -12.25739 H2O - H 29.78788 18.37860 -12.13453 H2O - H 28.33614 18.44546 -12.86311 H2O - O 25.55771 3.279790 -15.68697 H2O - H 26.17140 3.072850 -16.44892 H2O - H 25.37097 4.262190 -15.68234 H2O - O 23.12721 2.226860 -15.94253 H2O - H 23.30380 1.374730 -15.44989 H2O - H 24.00172 2.664790 -16.15099 H2O - O 24.12916 6.631760 -10.73197 H2O - H 24.56839 7.499240 -10.96557 H2O - H 23.44947 6.416540 -11.43318 H2O - O 25.03398 12.73213 -13.53922 H2O - H 24.20810 13.29450 -13.57998 H2O - H 25.83253 13.32629 -13.63562 H2O - O 27.05781 17.15353 -18.02919 H2O - H 26.58288 16.34418 -17.68366 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H2O - H 9.373270 -10.07587 18.75347 H2O - H 8.670210 -10.38814 17.32133 H2O - O 2.447130 -8.236420 20.26185 H2O - H 1.962010 -9.050070 19.94150 H2O - H 2.223750 -7.470710 19.65869 H2O - O 3.210740 -1.009680 18.49798 H2O - H 2.983670 -1.840350 17.98962 H2O - H 4.063090 -1.161910 18.99831 H2O - O 2.333840 -7.133760 15.42767 H2O - H 1.877830 -8.019360 15.33950 H2O - H 2.958250 -7.015460 14.65558 H2O - O 3.702530 -2.631170 15.16858 H2O - H 4.640410 -2.939440 15.32782 H2O - H 3.672760 -1.635220 15.25341 H2O - O 7.707860 -10.48747 14.22146 H2O - H 7.773540 -10.69616 13.24568 H2O - H 7.980990 -11.29629 14.74224 H2O - O 6.551870 -6.367650 12.62077 H2O - H 7.413320 -6.420440 13.12587 H2O - H 6.469750 -7.177440 12.03982 H2O - O 1.649670 -18.90792 13.59712 H2O - H 1.119410 -18.67027 14.41097 H2O - H 1.726660 -18.09790 13.01580 H2O - O 0.8644800 -21.61296 14.09319 H2O - H 1.466890 -22.36667 13.83049 H2O - H 1.400510 -20.76939 14.12567 H2O - O 0.8877400 -18.21568 16.30253 H2O - H 1.504730 -18.54181 17.01873 H2O - H 0.2763700 -17.52775 16.69367 H2O - O 2.264720 -23.17477 11.11229 H2O - H 2.309930 -23.43653 10.14821 H2O - H 1.975110 -22.21953 11.17275 H2O - O 4.125740 -14.76388 12.24983 H2O - H 4.680550 -13.96170 12.47049 H2O - H 3.159610 -14.51306 12.31045 H2O - O 6.166550 -5.725730 7.298230 H2O - H 5.583540 -5.764950 6.486710 H2O - H 6.343840 -4.767020 7.520620 H2O - O 8.743180 -4.772160 14.20773 H2O - H 9.305650 -5.598950 14.21395 H2O - H 8.943130 -4.253610 13.37639 H2O - O 6.642340 -1.191650 10.12949 H2O - H 5.702710 -0.8518400 10.08900 H2O - H 6.800410 -1.592960 11.03169 H2O - O 7.196780 -13.53092 7.444480 H2O - H 6.291800 -13.67148 7.042910 H2O - H 7.509110 -14.39330 7.842930 H2O - O 4.497640 -15.60907 8.800730 H2O - H 4.120230 -15.26153 9.659090 H2O - H 5.486590 -15.46083 8.801060 H2O - O 7.565840 -7.909530 7.204530 H2O - H 8.382990 -7.710540 7.745520 H2O - H 6.961630 -7.113110 7.230080 H2O - O 4.941900 -1.545840 6.476090 H2O - H 5.009600 -1.997650 5.586540 H2O - H 5.357540 -2.135520 7.168570 H2O - O 8.753970 -4.330070 7.184580 H2O - H 8.666990 -5.283800 7.472420 H2O - H 9.723660 -4.086230 7.168810 H2O - O 2.313430 -16.06440 7.424510 H2O - H 3.228940 -15.83306 7.753630 H2O - H 1.742680 -16.30987 8.208090 H2O - O 8.090730 -26.34784 9.835580 H2O - H 7.242420 -25.91852 9.525670 H2O - H 7.929940 -27.32749 9.955770 H2O - O 2.516620 -9.315170 2.517640 H2O - H 2.750760 -10.09023 3.104550 H2O - H 2.351910 -9.652160 1.590650 H2O - O 4.445380 -8.967430 7.607560 H2O - H 4.959810 -9.815550 7.734240 H2O - H 4.659980 -8.593000 6.705480 H2O - O 4.582580 -5.909950 4.993350 H2O - H 4.378070 -5.729100 4.031340 H2O - H 4.835650 -6.872280 5.092770 H2O - O 8.934430 -26.78089 4.260210 H2O - H 8.266090 -26.09293 3.977300 H2O - H 9.788300 -26.62248 3.764420 H2O - O 4.476630 -26.49210 8.194670 H2O - H 4.586540 -27.27553 7.582980 H2O - H 3.515850 -26.21479 8.192340 H2O - O 2.248170 -23.33581 8.385220 H2O - H 2.215130 -24.28831 8.082480 H2O - H 2.210780 -22.74167 7.581730 H2O - O 1.963430 -21.74701 5.970240 H2O - H 2.298900 -22.52892 5.444800 H2O - H 2.354100 -20.91034 5.586350 H2O - O 2.267020 -15.42213 1.593410 H2O - H 2.875340 -14.88270 1.011190 H2O - H 2.039370 -14.88480 2.405470 H2O - O 6.980980 -2.786980 5.019590 H2O - H 7.304550 -1.842400 4.964150 H2O - H 7.514680 -3.269320 5.714210 H2O - O 4.761180 -1.244330 1.492140 H2O - H 4.719660 -1.823280 2.306450 H2O - H 4.563780 -0.3007900 1.758180 H2O - O 6.471300 -27.17677 1.018000 H2O - H 6.058360 -26.65136 0.2740700 H2O - H 6.412920 -28.14988 0.7952100 H2O - O 3.124040 -24.83405 2.658460 H2O - H 2.343630 -24.27209 2.384280 H2O - H 2.999910 -25.11395 3.610430 H2O - O 3.313550 -24.08152 5.338900 H2O - H 4.221520 -24.49025 5.246610 H2O - H 2.725730 -24.71464 5.842530 H2O - O 1.922320 -17.78442 4.749820 H2O - H 2.062780 -17.37386 5.650770 H2O - H 2.537120 -18.56726 4.653940 H2O - O 3.172950 -20.15282 2.338420 H2O - H 3.331050 -20.20365 3.324530 H2O - H 3.722030 -20.85691 1.888130 H2O - O 4.851340 -13.76066 17.57443 H2O - H 4.738120 -13.09185 18.30919 H2O - H 4.079170 -13.67961 16.94421 H2O - O 6.091080 -25.21355 19.81367 H2O - H 6.678370 -25.54253 19.07416 H2O - H 6.593570 -25.27762 20.67588 H2O - O 2.536830 -13.74248 16.07859 H2O - H 2.491520 -14.63472 15.62930 H2O - H 2.112180 -13.81510 16.98104 H2O - O 3.658740 -17.63526 18.16582 H2O - H 4.555690 -17.22608 18.33327 H2O - H 2.977160 -17.15136 18.71472 H2O - O 11.11566 -6.204860 14.79762 H2O - H 11.83558 -5.642870 15.20490 H2O - H 11.54067 -6.909160 14.22900 H2O - O 6.970640 -26.72517 15.61785 H2O - H 6.542780 -26.31568 14.81209 H2O - H 7.381320 -25.99819 16.16815 H2O - O 2.207580 -16.08569 14.86115 H2O - H 2.147640 -16.88747 15.45575 H2O - H 1.294450 -15.87564 14.51175 H2O - O 6.135920 -16.45233 14.09969 H2O - H 6.289160 -16.21634 15.05929 H2O - H 5.196250 -16.21247 13.85579 H2O - O 6.563320 -9.735520 19.34099 H2O - H 6.832160 -10.16205 18.47739 H2O - H 5.980710 -8.947370 19.14255 H2O - O 6.358540 -3.650790 15.74797 H2O - H 6.249230 -4.150350 16.60733 H2O - H 7.065690 -4.100580 15.20241 H2O - O 5.026170 -7.642100 16.98395 H2O - H 4.871950 -7.401260 17.94218 H2O - H 4.161600 -7.558730 16.48841 H2O - O 4.575510 -20.51897 11.79442 H2O - H 5.047420 -19.74483 11.37249 H2O - H 3.669570 -20.60759 11.38038 H2O - O 2.808150 -23.11162 18.65652 H2O - H 3.074830 -22.15482 18.77232 H2O - H 3.424120 -23.53918 17.99488 H2O - O 7.528120 -18.77496 13.70737 H2O - H 6.918040 -17.98993 13.81478 H2O - H 7.087890 -19.58074 14.10351 H2O - O 1.385210 -12.95092 13.03650 H2O - H 0.4281300 -13.20803 12.90269 H2O - H 1.418850 -12.09162 13.54687 H2O - O 5.430600 -3.232770 12.28117 H2O - H 4.437910 -3.332310 12.34937 H2O - H 5.850340 -4.137180 12.35773 H2O - O 1.701130 -1.550790 9.215630 H2O - H 1.693920 -1.561810 8.215710 H2O - H 0.8126100 -1.868160 9.546990 H2O - O 2.709840 -23.31782 13.63839 H2O - H 2.551360 -23.51929 12.67180 H2O - H 2.485750 -24.13006 14.17697 H2O - O 8.909850 -18.96203 10.49008 H2O - H 8.751980 -19.94335 10.38019 H2O - H 9.480250 -18.81677 11.29850 H2O - O 1.844170 -12.11197 10.37603 H2O - H 0.8848900 -12.04177 10.10244 H2O - H 1.886100 -12.44051 11.31959 H2O - O 8.623890 -7.941490 13.78881 H2O - H 8.346830 -8.889180 13.94728 H2O - H 9.509720 -7.788060 14.22672 H2O - O 6.571520 -5.545770 17.92371 H2O - H 7.566320 -5.444270 17.91498 H2O - H 6.339410 -6.464990 17.60563 H2O - O 10.58635 -1.078520 14.84590 H2O - H 10.43694 -0.6239100 15.72396 H2O - H 9.725780 -1.490820 14.54686 H2O - O 4.158450 -20.91118 7.807400 H2O - H 3.696120 -21.26808 8.619120 H2O - H 4.933080 -21.50552 7.591300 H2O - O 1.196410 -26.37285 9.613410 H2O - H 1.398530 -26.33658 10.59210 H2O - H 1.493480 -27.25848 9.256460 H2O - O 5.931250 -12.51945 12.49616 H2O - H 6.061420 -12.26531 11.53779 H2O - H 6.826750 -12.68514 12.90924 H2O - O 3.408260 -11.66414 4.561870 H2O - H 4.278860 -11.55789 4.081490 H2O - H 3.351870 -10.97239 5.281800 H2O - O 3.761980 -10.07454 10.22000 H2O - H 3.300330 -9.510570 10.90471 H2O - H 3.238230 -10.91658 10.09098 H2O - O 4.878360 -8.609550 4.775430 H2O - H 5.838950 -8.885390 4.741210 H2O - H 4.379250 -9.093150 4.056390 H2O - O 1.021720 -26.27107 16.61915 H2O - H 0.8284800 -25.29958 16.48182 H2O - H 0.2010600 -26.79682 16.39530 H2O - O 7.145320 -25.60204 13.13380 H2O - H 8.118090 -25.54363 12.90948 H2O - H 6.719260 -24.71626 12.94976 H2O - O 3.874880 -19.85929 5.156230 H2O - H 4.088880 -20.08197 6.107350 H2O - H 4.704680 -19.52410 4.710050 H2O - O 6.175640 -8.925190 1.116000 H2O - H 5.886600 -7.978460 1.257930 H2O - H 5.738590 -9.273840 0.2868800 H2O - O 6.587560 -4.544760 2.467920 H2O - H 7.473450 -4.660870 2.018790 H2O - H 6.702900 -3.937720 3.254180 H2O - O 10.76876 -7.850190 4.932260 H2O - H 10.88688 -7.450220 5.841150 H2O - H 11.51478 -8.494850 4.765340 H2O - O 6.530340 -3.095870 8.072250 H2O - H 7.400570 -3.577780 7.969990 H2O - H 6.601120 -2.465000 8.844900 H2O - O 7.318890 -25.23223 2.544070 H2O - H 8.061730 -24.93301 1.945180 H2O - H 6.700560 -25.81866 2.020830 H2O - O 9.289260 -24.65405 0.9927900 H2O - H 9.957210 -25.10656 0.4019600 H2O - H 9.473640 -23.67120 0.9925200 H2O - O 5.604210 -25.18049 4.634500 H2O - H 6.178820 -25.68379 5.279870 H2O - H 6.128210 -25.01489 3.799030 H2O - O 5.869100 -15.63745 5.353040 H2O - H 5.229210 -14.91566 5.616780 H2O - H 5.792160 -16.38998 6.007090 H2O - O 8.757870 -9.640370 1.043110 H2O - H 7.786550 -9.442300 1.174670 H2O - H 8.872790 -10.12287 0.1747900 H2O - O 5.213010 -6.546630 1.255120 H2O - H 4.269960 -6.275360 1.062620 H2O - H 5.725030 -5.740690 1.552260 H2O - O 11.42507 -6.617110 7.312750 H2O - H 10.59322 -6.712850 7.859440 H2O - H 11.76038 -5.678980 7.399310 H2O - O 9.372410 -5.236370 0.8516400 H2O - H 9.468210 -4.508520 1.530650 H2O - H 9.510540 -6.117710 1.303490 H2O - O 6.622110 -22.45910 5.766020 H2O - H 5.877780 -22.88480 5.251470 H2O - H 7.450260 -22.47484 5.205740 H2O - O 5.570480 -17.29207 3.339880 H2O - H 4.989470 -16.83027 2.669670 H2O - H 5.847850 -16.62946 4.035590 H2O - O 4.557700 -22.89714 1.392040 H2O - H 3.931390 -22.81098 0.6172400 H2O - H 4.328410 -23.72750 1.899900 H2O - O 5.194780 -15.65941 19.50640 H2O - H 6.148900 -15.77503 19.78263 H2O - H 5.143620 -14.92918 18.82512 H2O - O 6.787530 -15.25937 16.42440 H2O - H 7.572160 -14.77404 16.81016 H2O - H 5.948870 -14.80764 16.72865 H2O - O 9.554480 -8.135260 19.79095 H2O - H 9.153890 -7.396320 20.33271 H2O - H 9.417910 -7.933250 18.82113 H2O - O 7.729490 -22.76367 18.89756 H2O - H 7.189350 -22.77875 19.73899 H2O - H 7.695280 -21.84242 18.51009 H2O - O 8.113430 -20.52677 17.37739 H2O - H 8.231990 -19.54858 17.20682 H2O - H 7.438940 -20.88608 16.73243 H2O - O 5.587100 -18.50883 16.38955 H2O - H 5.402900 -19.22907 15.72073 H2O - H 4.807610 -18.44150 17.01233 H2O - O 1.588020 -9.641790 14.27352 H2O - H 1.592300 -9.114910 13.42359 H2O - H 2.439050 -10.16358 14.33252 H2O - O 3.893860 -25.94425 17.29847 H2O - H 2.921360 -25.73293 17.39639 H2O - H 4.091450 -26.78759 17.79819 H2O - O 5.969900 -21.30376 15.59467 H2O - H 5.220930 -20.98047 15.01628 H2O - H 5.606590 -21.96444 16.25156 H2O - O 8.483560 -13.27258 13.41248 H2O - H 8.628350 -14.04031 14.03668 H2O - H 9.066680 -13.39669 12.60963 H2O - O 6.982630 -9.597720 16.44679 H2O - H 7.156400 -9.854500 15.49607 H2O - H 6.174380 -9.009720 16.47834 H2O - O 9.067820 -7.016670 16.99464 H2O - H 9.795770 -6.755170 16.36083 H2O - H 8.499160 -7.715300 16.56042 H2O - O 9.440020 -3.445570 12.09976 H2O - H 8.987740 -2.651760 12.50635 H2O - H 10.30300 -3.149220 11.69056 H2O - O 7.299780 -1.769450 13.20517 H2O - H 6.640460 -2.482720 12.96740 H2O - H 6.799800 -0.9440500 13.46736 H2O - O 6.973610 -26.39134 6.560930 H2O - H 7.942920 -26.22710 6.743840 H2O - H 6.666490 -27.16032 7.121590 H2O - O 2.359600 -20.55525 10.22366 H2O - H 1.912420 -21.06292 9.487240 H2O - H 1.685040 -19.95868 10.65849 H2O - O 6.161530 -11.67902 9.914090 H2O - H 5.365030 -11.08323 10.01709 H2O - H 6.431380 -11.69131 8.951270 H2O - O 9.520750 -16.15188 14.26113 H2O - H 9.036090 -16.98905 14.00765 H2O - H 9.375120 -15.97854 15.23517 H2O - O 15.34176 -2.223840 13.55440 H2O - H 14.41335 -1.875500 13.42505 H2O - H 15.64000 -2.006560 14.48384 H2O - O 12.92888 -1.357480 9.241410 H2O - H 12.64163 -0.9175700 8.390550 H2O - H 13.88502 -1.636450 9.152160 H2O - O 9.416660 -25.57763 7.087670 H2O - H 9.748030 -25.23245 6.209580 H2O - H 9.415020 -24.82686 7.748240 H2O - O 11.15265 -24.60768 4.916750 H2O - H 11.54504 -25.51208 4.749170 H2O - H 11.89454 -23.96709 5.114860 H2O - O 10.94046 -25.25096 16.83818 H2O - H 11.22952 -24.40649 16.38728 H2O - H 11.75404 -25.76685 17.10642 H2O - O 5.914560 -18.70646 10.47031 H2O - H 6.828890 -19.02324 10.72259 H2O - H 5.940010 -17.71404 10.35011 H2O - O 11.23592 -12.16773 4.072760 H2O - H 11.67156 -11.26771 4.059450 H2O - H 11.00597 -12.39960 5.017940 H2O - O 12.31607 -13.53560 1.922100 H2O - H 13.23958 -13.91414 1.984050 H2O - H 12.09794 -13.07759 2.783870 H2O - O 11.27273 -12.71901 8.794430 H2O - H 12.25486 -12.61059 8.948260 H2O - H 10.83801 -12.97206 9.658710 H2O - O 8.367150 -11.59853 2.950970 H2O - H 8.692670 -11.02346 2.200410 H2O - H 9.157370 -11.94526 3.456290 H2O - O 11.45166 -0.8667900 6.921950 H2O - H 11.68940 -0.9075500 5.951470 H2O - H 10.45676 -0.8128300 7.007170 H2O - O 9.264410 -22.45387 5.003150 H2O - H 9.827800 -21.77797 5.478290 H2O - H 9.774240 -23.31203 4.942880 H2O - O 5.940710 -23.05980 13.05802 H2O - H 5.856350 -22.24482 12.48470 H2O - H 5.060030 -23.23603 13.49774 H2O - O 10.80135 -18.83050 4.095530 H2O - H 10.22766 -18.02158 3.966950 H2O - H 11.70676 -18.64655 3.712910 H2O - O 11.32211 -17.16145 7.724550 H2O - H 12.05391 -17.40593 7.088390 H2O - H 10.79984 -16.40177 7.337090 H2O - O 2.765180 -5.812080 1.233220 H2O - H 2.585370 -6.756090 1.509840 H2O - H 2.580510 -5.209020 2.009250 H2O - O 5.382390 -10.94604 2.890870 H2O - H 5.488670 -10.39309 2.064460 H2O - H 6.246000 -11.41435 3.077540 H2O - O 11.87527 -5.545050 4.080870 H2O - H 11.52292 -6.430960 4.382530 H2O - H 11.13164 -4.877030 4.108530 H2O - O 14.75470 -21.29481 4.650750 H2O - H 14.05099 -20.91942 5.253980 H2O - H 15.61930 -20.82768 4.835830 H2O - O 6.638220 -19.13733 5.051690 H2O - H 6.132150 -18.40695 4.592930 H2O - H 7.236140 -19.58201 4.384790 H2O - O 4.533460 -13.57013 6.287990 H2O - H 4.160300 -13.63066 7.213780 H2O - H 4.042160 -12.85592 5.789460 H2O - O 7.785880 -14.53886 2.803370 H2O - H 8.205010 -13.64957 2.620360 H2O - H 7.187910 -14.45445 3.600430 H2O - O 10.31976 -7.731010 2.040790 H2O - H 9.663140 -8.455990 1.832810 H2O - H 10.57177 -7.792940 3.006530 H2O - O 6.369600 -10.68118 7.055110 H2O - H 6.618640 -11.52883 6.586640 H2O - H 7.090050 -10.00505 6.900870 H2O - O 12.36389 -7.333150 0.4791000 H2O - H 11.92190 -6.921930 -0.3181100 H2O - H 11.66494 -7.537280 1.164510 H2O - O 10.02164 -3.592920 3.112350 H2O - H 10.92848 -3.259400 2.854660 H2O - H 9.373240 -2.833350 3.060970 H2O - O 11.88381 -23.74113 1.949310 H2O - H 11.09222 -24.23285 1.586540 H2O - H 12.64198 -24.38482 2.053490 H2O - O 8.482900 -18.17604 1.156930 H2O - H 7.772470 -18.87657 1.224330 H2O - H 8.135010 -17.32629 1.553030 H2O - O 9.728260 -16.46748 3.456410 H2O - H 10.32944 -16.06593 4.147320 H2O - H 9.134470 -15.75053 3.091170 H2O - O 13.39137 -4.766730 1.325220 H2O - H 13.10321 -5.724300 1.320760 H2O - H 13.27037 -4.390360 0.4066800 H2O - O 14.69760 -24.57133 2.251140 H2O - H 14.61056 -25.15411 1.443190 H2O - H 15.03252 -23.67349 1.965280 H2O - O 11.85959 -16.45125 1.325710 H2O - H 12.24811 -15.56129 1.086890 H2O - H 11.12041 -16.31284 1.984840 H2O - O 5.438250 -23.36072 17.17059 H2O - H 5.000740 -24.25560 17.08243 H2O - H 5.779530 -23.26045 18.10519 H2O - O 3.763770 -11.37878 14.46632 H2O - H 3.436110 -12.24549 14.84242 H2O - H 4.575910 -11.55615 13.91047 H2O - O 9.990160 -13.28689 18.74657 H2O - H 9.719190 -13.46240 19.69302 H2O - H 9.878140 -12.31168 18.55573 H2O - O 11.89479 -3.901130 19.00131 H2O - H 11.15802 -3.939410 18.32625 H2O - H 12.68458 -4.399500 18.64373 H2O - O 8.511940 -25.22304 17.61954 H2O - H 8.254480 -24.35324 18.04046 H2O - H 9.478870 -25.18438 17.36745 H2O - O 8.152550 -22.83036 15.25388 H2O - H 8.477150 -23.32282 16.06142 H2O - H 7.265630 -22.41868 15.46341 H2O - O 11.35689 -9.647410 16.17882 H2O - H 11.70366 -9.308160 17.05327 H2O - H 11.22815 -10.63680 16.24613 H2O - O 10.02656 -8.555480 11.05464 H2O - H 9.888630 -8.173730 11.96855 H2O - H 9.628440 -9.472360 11.02583 H2O - O 8.020410 -1.520440 16.37824 H2O - H 7.402900 -2.214860 16.00882 H2O - H 7.699000 -0.6184200 16.09002 H2O - O 3.444900 -20.28809 19.34287 H2O - H 3.424140 -19.72426 20.16850 H2O - H 3.700510 -19.71193 18.56652 H2O - O 10.11218 -19.32439 13.38366 H2O - H 9.184020 -19.10447 13.68392 H2O - H 10.13930 -20.28257 13.09877 H2O - O 9.778430 -16.18589 10.63556 H2O - H 9.831250 -16.95738 10.00152 H2O - H 10.33124 -16.39446 11.44235 H2O - O 8.487500 -10.95970 11.53056 H2O - H 9.052630 -11.75545 11.31283 H2O - H 7.692670 -10.95422 10.92375 H2O - O 10.10612 -3.676850 16.82887 H2O - H 9.315010 -3.069350 16.75748 H2O - H 10.32331 -4.030050 15.91888 H2O - O 12.74476 -1.299950 13.29349 H2O - H 12.01944 -1.026150 13.92511 H2O - H 12.37051 -1.957940 12.64005 H2O - O 2.864990 -26.16937 14.58471 H2O - H 3.745040 -25.96906 15.01528 H2O - H 2.184430 -26.32366 15.30097 H2O - O 9.717010 -25.76638 11.97636 H2O - H 10.60807 -26.21708 11.92247 H2O - H 9.080950 -26.23769 11.36538 H2O - O 12.22743 -24.80705 13.62649 H2O - H 11.63677 -24.15699 13.14845 H2O - H 11.70434 -25.23466 14.36374 H2O - O 9.360260 -18.89862 6.810090 H2O - H 9.942170 -18.24010 7.287290 H2O - H 9.244090 -18.59806 5.863430 H2O - O 12.45933 -7.672120 10.84373 H2O - H 11.57242 -8.132580 10.80689 H2O - H 13.03672 -8.139740 11.51303 H2O - O 7.597140 -5.152580 10.30776 H2O - H 7.094960 -5.778910 10.90401 H2O - H 8.140160 -4.534070 10.87573 H2O - O 11.91476 -3.532440 7.088370 H2O - H 11.89326 -2.597550 7.442660 H2O - H 12.86080 -3.771690 6.869840 H2O - O 11.41057 -22.74782 15.60864 H2O - H 10.81744 -22.60145 14.81696 H2O - H 11.58608 -21.86593 16.04621 H2O - O 11.17140 -21.40873 8.536660 H2O - H 10.62468 -22.20409 8.798380 H2O - H 10.86066 -20.61762 9.063520 H2O - O 7.678660 -21.54487 10.01493 H2O - H 7.443380 -21.38430 9.056360 H2O - H 6.859280 -21.41461 10.57319 H2O - O 9.904160 -12.64745 6.371630 H2O - H 10.61767 -12.23860 6.940610 H2O - H 9.130460 -12.89501 6.954820 H2O - O 13.35117 -8.107590 8.363160 H2O - H 12.63245 -7.536620 7.966380 H2O - H 13.15203 -8.247180 9.333140 H2O - O 11.95622 -3.062610 11.25152 H2O - H 12.16198 -2.316240 10.61859 H2O - H 12.44629 -3.881560 10.95296 H2O - O 9.465230 -6.969690 8.999980 H2O - H 8.733940 -6.573090 9.554890 H2O - H 10.07304 -7.493930 9.596420 H2O - O 15.46398 -1.394530 5.337660 H2O - H 14.90879 -0.5852300 5.145840 H2O - H 14.85516 -2.159840 5.546560 H2O - O 14.44839 -24.77257 7.427490 H2O - H 13.67039 -24.96727 8.024820 H2O - H 14.10371 -24.50209 6.528590 H2O - O 14.06650 -23.85135 4.841300 H2O - H 14.43483 -22.93382 4.991220 H2O - H 14.09133 -24.05160 3.861870 H2O - O 9.620240 -23.39272 9.298630 H2O - H 10.09894 -23.83987 10.05421 H2O - H 8.786010 -22.96955 9.652180 H2O - O 13.44151 -21.80589 11.61870 H2O - H 13.67010 -22.20165 10.72925 H2O - H 13.71717 -22.44606 12.33577 H2O - O 7.722090 -15.92340 8.267440 H2O - H 7.115380 -16.70091 8.101960 H2O - H 8.292160 -16.12438 9.064080 H2O - O 7.426910 -9.217860 4.505430 H2O - H 7.960860 -9.769980 3.865060 H2O - H 8.044820 -8.595710 4.986180 H2O - O 14.29325 -6.291020 4.448050 H2O - H 13.38822 -5.871080 4.380400 H2O - H 14.95252 -5.591290 4.723280 H2O - O 12.48609 -2.640180 2.663340 H2O - H 12.79733 -3.535900 2.345790 H2O - H 13.28458 -2.092390 2.913010 H2O - O 8.679230 -1.059500 2.362380 H2O - H 8.596630 -0.6574000 1.450510 H2O - H 8.603230 -0.3308700 3.043060 H2O - O 8.699380 -20.41263 3.402580 H2O - H 8.774780 -21.24226 3.955770 H2O - H 9.416440 -19.77393 3.681670 H2O - O 13.96599 -22.04106 2.080140 H2O - H 14.32483 -21.64175 2.923820 H2O - H 13.05904 -22.41995 2.264220 H2O - O 14.54547 -3.563370 6.518140 H2O - H 15.33943 -3.834260 5.973860 H2O - H 14.82474 -3.480330 7.474760 H2O - O 11.17575 -19.11257 16.29978 H2O - H 10.59631 -19.05931 15.48650 H2O - H 10.84419 -18.45307 16.97441 H2O - O 10.53682 -1.705750 20.07966 H2O - H 10.45625 -2.403020 20.79193 H2O - H 10.66435 -2.160110 19.19801 H2O - O 10.76238 -25.28324 20.19279 H2O - H 10.68268 -26.23550 20.48751 H2O - H 11.15051 -25.26334 19.27140 H2O - O 8.269820 -17.81179 16.87538 H2O - H 8.351300 -16.88922 17.25251 H2O - H 7.300500 -18.05035 16.81610 H2O - O 12.49979 -9.088350 18.71788 H2O - H 11.81996 -9.242610 19.43485 H2O - H 13.28548 -8.615160 19.11636 H2O - O 14.55416 -7.710260 19.33053 H2O - H 15.09380 -7.470260 20.13749 H2O - H 14.16011 -6.874890 18.94728 H2O - O 14.38286 -23.16125 17.80649 H2O - H 13.77360 -22.43252 17.49382 H2O - H 15.31097 -22.96104 17.49260 H2O - O 10.25924 -19.95611 19.10319 H2O - H 9.457950 -20.15019 18.53726 H2O - H 10.38544 -20.70797 19.75032 H2O - O 9.690140 -15.52027 17.21139 H2O - H 9.960310 -16.23169 17.86014 H2O - H 9.832190 -14.62651 17.63686 H2O - O 13.03851 -4.314930 15.12647 H2O - H 13.16139 -3.448960 15.61123 H2O - H 13.22043 -4.167680 14.15424 H2O - O 14.24701 -6.077350 16.95506 H2O - H 13.94297 -5.447020 16.24074 H2O - H 14.65894 -6.879170 16.52216 H2O - O 9.649230 -22.99030 13.02134 H2O - H 8.929330 -22.88449 13.70731 H2O - H 9.532870 -23.87344 12.56688 H2O - O 14.92800 -17.68676 16.12271 H2O - H 14.65919 -17.80959 15.16738 H2O - H 14.78202 -18.54721 16.61088 H2O - O 12.30657 -21.29005 17.87663 H2O - H 11.98892 -21.25031 18.82401 H2O - H 11.72535 -20.69865 17.31767 H2O - O 12.31255 -13.58406 13.03947 H2O - H 12.90287 -13.24412 13.77157 H2O - H 11.89378 -14.44219 13.33653 H2O - O 12.17656 -8.437620 13.90302 H2O - H 13.01048 -8.866150 13.55527 H2O - H 11.78717 -9.022630 14.61446 H2O - O 13.30650 -1.766210 16.55527 H2O - H 12.88221 -1.066620 15.98034 H2O - H 12.83475 -1.787370 17.43675 H2O - O 13.95690 -22.52851 8.966740 H2O - H 13.15377 -22.42697 8.379660 H2O - H 14.54291 -23.24518 8.588620 H2O - O 15.00353 -16.37457 9.642530 H2O - H 14.27261 -17.05692 9.655350 H2O - H 15.06010 -15.94714 10.54481 H2O - O 12.07464 -19.36507 11.66777 H2O - H 12.56073 -20.23203 11.55782 H2O - H 11.52142 -19.40999 12.49959 H2O - O 14.20645 -9.253820 12.37477 H2O - H 15.05446 -8.833890 12.05145 H2O - H 14.08564 -10.13185 11.91166 H2O - O 11.58033 -25.56968 9.269170 H2O - H 11.54825 -26.56387 9.371930 H2O - H 10.91937 -25.29731 8.569920 H2O - O 11.77986 -16.75474 12.63686 H2O - H 11.05828 -16.80016 13.32770 H2O - H 12.09953 -17.68253 12.44448 H2O - O 15.19105 -8.424190 6.192500 H2O - H 14.65747 -7.891170 5.535850 H2O - H 14.71544 -8.419670 7.072150 H2O - O 5.775240 -17.93490 7.333300 H2O - H 6.308930 -18.41638 6.638070 H2O - H 5.453270 -18.59881 8.008260 H2O - O 12.57711 -9.780920 4.522420 H2O - H 13.26946 -10.40032 4.152290 H2O - H 12.61172 -9.820060 5.521060 H2O - O 13.28310 -17.71394 3.507780 H2O - H 13.96257 -18.36227 3.164290 H2O - H 12.90325 -17.20648 2.734340 H2O - O 14.36866 -11.60628 3.399890 H2O - H 14.98415 -11.96976 4.099220 H2O - H 14.91333 -11.30689 2.616500 H2O - O 13.07446 -11.60511 6.492030 H2O - H 13.71466 -12.11706 5.919280 H2O - H 13.51226 -11.41218 7.370160 H2O - O 14.65532 -7.841110 1.889310 H2O - H 13.81772 -7.940500 1.352140 H2O - H 14.42837 -7.407410 2.761320 H2O - O 7.428080 -20.82611 7.647450 H2O - H 7.085940 -21.35790 6.872760 H2O - H 8.050080 -20.12221 7.304470 H2O - O 14.09516 -27.17491 1.012650 H2O - H 13.67486 -27.71324 0.2822100 H2O - H 15.08679 -27.29771 0.9726200 H2O - O 7.813290 -16.16503 20.40690 H2O - H 7.912990 -17.15159 20.53641 H2O - H 7.969350 -15.70847 21.28280 H2O - O 14.67632 -4.672140 19.07393 H2O - H 15.25918 -3.882320 19.26488 H2O - H 14.73258 -4.884790 18.09842 H2O - O 13.54873 -25.73288 17.62765 H2O - H 13.91340 -24.81867 17.45095 H2O - H 14.09224 -26.16182 18.34918 H2O - O 13.57818 -16.27984 18.07148 H2O - H 14.07724 -16.79327 17.37339 H2O - H 12.61679 -16.55386 18.04617 H2O - O 14.11291 -12.53993 19.92884 H2O - H 13.48129 -12.77653 20.66713 H2O - H 15.04181 -12.77920 20.21147 H2O - O 14.70135 -23.55966 13.37803 H2O - H 15.48187 -23.88194 13.91368 H2O - H 13.91278 -24.14156 13.57691 H2O - O 12.96740 -18.07740 9.618030 H2O - H 12.55611 -18.59314 10.36960 H2O - H 12.24191 -17.78029 8.997230 H2O - O 11.32288 -12.43714 16.17092 H2O - H 11.90524 -13.00455 16.75307 H2O - H 10.37793 -12.51420 16.48894 H2O - O 13.87710 -11.83580 14.61187 H2O - H 13.80793 -11.11029 13.92715 H2O - H 13.26127 -11.62191 15.37016 H2O - O 14.28294 -26.81952 11.24228 H2O - H 14.88782 -26.02676 11.31745 H2O - H 13.89523 -27.01459 12.14318 H2O - O 10.81382 -22.27248 20.53919 H2O - H 11.06159 -21.82659 21.39930 H2O - H 11.36990 -23.09674 20.43259 H2O - O 11.22768 -15.10123 5.582460 H2O - H 12.20718 -14.90037 5.597740 H2O - H 10.72225 -14.24478 5.687550 H2O - O 14.57505 -11.38078 8.748190 H2O - H 15.30897 -10.71969 8.592240 H2O - H 14.89599 -12.28769 8.475220 H2O - O 13.59397 -5.208950 10.79267 H2O - H 13.25625 -6.136680 10.95157 H2O - H 14.53053 -5.262730 10.44631 H2O - O 14.39551 -15.21380 12.46961 H2O - H 13.47208 -14.83490 12.53048 H2O - H 14.38247 -16.15024 12.82018 H2O - O 12.08231 -20.90736 5.986560 H2O - H 11.93316 -21.20294 6.930160 H2O - H 11.41979 -20.19171 5.765380 H2O - O 10.35192 -13.62317 11.12371 H2O - H 11.18486 -13.72226 11.66812 H2O - H 10.05061 -14.53008 10.82921 H2O - O 14.96237 -19.82921 8.531920 H2O - H 14.53368 -19.48343 9.366590 H2O - H 14.69100 -20.78295 8.402550 H2O - O 13.96991 -14.93319 5.137940 H2O - H 14.09277 -15.13916 4.167130 H2O - H 14.07171 -15.77913 5.661400 H2O - O 15.01213 -17.94103 20.42735 H2O - H 14.22017 -17.84914 19.82373 H2O - H 15.80907 -17.54042 19.97525 H2O - O 14.73968 -24.02077 20.44569 H2O - H 14.63257 -23.76171 19.48578 H2O - H 13.86576 -23.88913 20.91359 H2O - O 10.83594 -17.31650 18.84269 H2O - H 10.72918 -18.29586 19.01433 H2O - H 11.21589 -16.88621 19.66153 H2O - O 13.56947 -13.27507 17.38700 H2O - H 13.30765 -14.23983 17.41303 H2O - H 13.77879 -12.97361 18.31722 H2O - O 13.47069 -17.57833 6.142260 H2O - H 13.51738 -17.62648 5.144510 H2O - H 14.17740 -18.17262 6.526170 H2O - O 14.78684 -20.14344 17.20919 H2O - H 15.03963 -20.64328 16.38078 H2O - H 13.88105 -20.44753 17.50428 H2O - O 13.63522 -11.77289 11.52891 H2O - H 13.54415 -11.81739 10.53406 H2O - H 13.12189 -12.53006 11.93287 H2O - O 1.560860 -7.773660 4.515640 H2O - H 1.926860 -8.172250 3.674710 H2O - H 0.6546900 -7.396330 4.324630 H2O - O 2.654080 -8.263640 11.84774 H2O - H 1.846080 -7.813420 11.46767 H2O - H 3.100510 -7.637090 12.48659 H2O - O 0.5452100 -20.61945 3.104590 H2O - H 1.322570 -20.18890 2.645960 H2O - H 0.2243000 -20.01231 3.831500 H2O - O 1.898180 -1.733710 6.543830 H2O - H 2.864230 -1.475390 6.548560 H2O - H 1.830910 -2.724280 6.424530 H2O - O 1.439510 -15.77085 19.01463 H2O - H 1.570050 -15.91453 19.99560 H2O - H 0.6189400 -16.26304 18.72407 H2O - O 2.377810 -10.77391 17.77512 H2O - H 2.864050 -11.29611 17.07449 H2O - H 1.910990 -10.00557 17.33725 H2O - O 4.793150 -4.004450 19.12513 H2O - H 5.482010 -4.640880 18.77810 H2O - H 5.196000 -3.467550 19.86637 H2O - O 1.568920 -4.252730 14.83631 H2O - H 1.826990 -5.080870 15.33390 H2O - H 2.355330 -3.635600 14.80957 H2O - O 2.723350 -4.022680 17.57328 H2O - H 3.488250 -4.089460 18.21397 H2O - H 3.081210 -3.792390 16.66835 H2O - O 6.011310 -8.002960 10.48201 H2O - H 6.178840 -7.984620 9.496310 H2O - H 5.221810 -8.589410 10.66301 H2O - O 3.775150 -6.267910 13.32517 H2O - H 3.366240 -5.512950 12.81250 H2O - H 4.770450 -6.203990 13.25242 H2O - O 0.8616300 -17.66105 9.472000 H2O - H 0.1711700 -18.01106 10.10505 H2O - H 1.759870 -17.99241 9.760740 H2O - O 27.21108 -24.77294 18.73985 H2O - H 28.20455 -24.80494 18.63035 H2O - H 26.98354 -24.05933 19.40241 H2O - O 26.54212 -15.21048 10.15641 H2O - H 27.03133 -15.34733 9.295050 H2O - H 25.67346 -15.70413 10.11465 H2O - O 29.16428 -13.51436 6.625670 H2O - H 29.48264 -12.59290 6.848260 H2O - H 29.80978 -13.93170 5.986020 H2O - O 28.43636 -18.84081 6.588740 H2O - H 28.02988 -19.61835 7.068540 H2O - H 28.32988 -18.02288 7.154120 H2O - O 29.38204 -10.31731 0.8221800 H2O - H 28.84892 -10.14821 -6.7900000E-03 H2O - H 28.75275 -10.43964 1.589670 H2O - O 29.31721 -22.12294 5.060640 H2O - H 30.08892 -22.20079 5.691830 H2O - H 29.55679 -21.47397 4.338530 H2O - O 28.47889 -20.59104 1.061370 H2O - H 28.41763 -21.55498 1.320370 H2O - H 27.55845 -20.25078 0.8689900 H2O - O 26.95300 -16.34883 16.90239 H2O - H 26.63637 -15.73731 16.17728 H2O - H 26.15720 -16.76563 17.34167 H2O - O 27.06502 -19.81202 16.83810 H2O - H 26.67952 -19.80044 15.91547 H2O - H 27.65842 -20.61184 16.92851 H2O - O 25.50540 -16.67214 13.71246 H2O - H 24.53047 -16.72405 13.92885 H2O - H 25.81084 -15.72719 13.82984 H2O - O 25.95644 -12.78511 11.18001 H2O - H 25.98168 -13.74571 10.90325 H2O - H 25.61235 -12.23940 10.41594 H2O - O 28.70569 -21.43659 12.55783 H2O - H 29.47747 -21.68381 13.14370 H2O - H 27.99489 -21.01719 13.12251 H2O - O 28.21626 -22.38665 10.12318 H2O - H 28.49521 -22.22924 11.07050 H2O - H 28.61535 -23.24825 9.809520 H2O - O 27.61818 -26.45586 10.69081 H2O - H 28.29911 -27.08342 10.31330 H2O - H 27.22105 -25.92445 9.942550 H2O - O 28.59946 -6.798780 3.211060 H2O - H 28.62146 -7.375170 2.394180 H2O - H 28.78454 -5.853460 2.942510 H2O - O 29.32753 -16.95992 18.28115 H2O - H 28.59203 -16.70768 17.65233 H2O - H 29.02430 -16.78377 19.21764 H2O - O 28.03193 -12.84690 15.50572 H2O - H 27.40028 -12.14139 15.82709 H2O - H 28.72662 -13.00063 16.20842 H2O - O 29.11996 -5.617780 13.82671 H2O - H 28.71513 -5.518130 14.73566 H2O - H 30.07546 -5.325510 13.86660 H2O - O 17.34375 -16.29301 16.64658 H2O - H 17.12270 -15.31777 16.64057 H2O - H 16.52560 -16.80961 16.39408 H2O - O 14.86172 -17.88862 13.42305 H2O - H 15.07579 -18.78394 13.81368 H2O - H 15.50905 -17.69667 12.68540 H2O - O 17.54356 -26.40862 8.997870 H2O - H 17.08257 -26.02457 9.797860 H2O - H 17.00754 -27.18150 8.658230 H2O - O 15.46473 -3.148140 9.122720 H2O - H 15.20796 -2.687380 9.972290 H2O - H 15.78049 -4.071620 9.340640 H2O - O 17.58647 -3.222550 7.313580 H2O - H 18.39778 -3.404600 7.869140 H2O - H 16.80386 -3.089100 7.921620 H2O - O 19.83580 -12.68725 5.482050 H2O - H 19.04210 -12.28401 5.026600 H2O - H 20.28427 -11.98179 6.030860 H2O - O 16.03941 -10.26934 1.491400 H2O - H 16.97000 -10.13583 1.832250 H2O - H 15.54159 -9.405550 1.569170 H2O - O 16.72598 -9.859620 7.983720 H2O - H 17.59739 -10.32059 7.815970 H2O - H 16.51933 -9.269080 7.203610 H2O - O 16.20317 -13.29316 0.9943900 H2O - H 17.09537 -13.61513 0.6776500 H2O - H 16.24238 -12.30073 1.110820 H2O - O 14.75560 -15.13240 2.393000 H2O - H 14.92303 -16.10437 2.228000 H2O - H 15.44287 -14.59951 1.899350 H2O - O 15.38419 -21.21042 14.64925 H2O - H 16.17532 -21.14266 14.04138 H2O - H 14.67977 -21.75993 14.19999 H2O - O 15.49939 -12.86340 5.739900 H2O - H 14.91240 -13.55311 5.315930 H2O - H 15.71728 -13.15527 6.671210 H2O - O 15.97531 -13.86119 8.392740 H2O - H 16.87162 -13.87974 8.835780 H2O - H 15.42745 -14.62052 8.743830 H2O - O 16.49394 -5.369360 10.29048 H2O - H 16.79435 -4.800630 11.05618 H2O - H 16.80766 -6.306440 10.44364 H2O - O 19.23081 -2.719050 11.06769 H2O - H 19.47254 -3.077250 10.16589 H2O - H 20.04163 -2.297990 11.47422 H2O - O 21.14391 -21.13426 10.69711 H2O - H 20.53112 -20.36122 10.53311 H2O - H 21.75724 -21.23020 9.913140 H2O - O 21.91599 -16.02550 10.21689 H2O - H 21.75178 -16.12443 9.235430 H2O - H 21.40352 -15.23420 10.55038 H2O - O 19.56534 -10.87550 8.892010 H2O - H 20.29112 -10.83204 9.578570 H2O - H 19.96246 -10.69339 7.992490 H2O - O 16.99129 -8.931240 4.175800 H2O - H 16.36234 -8.839380 4.947800 H2O - H 17.18000 -8.021910 3.804980 H2O - O 18.83947 -7.343000 11.06144 H2O - H 18.04187 -7.945980 11.04531 H2O - H 19.03448 -7.093260 12.00991 H2O - O 16.47689 -4.591280 4.877700 H2O - H 16.34577 -4.252190 3.946130 H2O - H 17.18379 -4.041900 5.323220 H2O - O 13.09787 -26.95341 4.996340 H2O - H 13.95246 -26.46132 4.830410 H2O - H 13.22380 -27.91174 4.739950 H2O - O 16.97845 -23.92076 7.558790 H2O - H 16.10842 -24.41323 7.581330 H2O - H 17.68809 -24.50364 7.954600 H2O - O 16.43472 -21.53616 0.7688000 H2O - H 16.46023 -22.17004 -4.2099999E-03 H2O - H 15.49080 -21.45839 1.089690 H2O - O 15.72152 -18.58566 2.705300 H2O - H 16.17857 -17.86897 2.178550 H2O - H 16.38393 -18.99583 3.332190 H2O - O 18.09553 -19.61162 3.366600 H2O - H 19.00739 -19.23762 3.535790 H2O - H 18.18070 -20.40761 2.767310 H2O - O 18.53221 -23.19792 19.07880 H2O - H 18.89927 -23.36563 18.16385 H2O - H 17.84349 -22.47517 19.02133 H2O - O 21.22538 -2.133740 14.98791 H2O - H 21.02645 -1.177500 15.20248 H2O - H 21.99706 -2.435030 15.54803 H2O - O 15.62046 -9.984820 17.98494 H2O - H 15.35310 -9.276450 18.63819 H2O - H 14.93725 -10.71477 18.00480 H2O - O 25.19599 -0.8748700 14.02334 H2O - H 24.44788 -0.3763500 14.46131 H2O - H 25.07084 -0.8364800 13.03195 H2O - O 19.27037 -17.66936 15.32163 H2O - H 18.60201 -17.08974 15.78783 H2O - H 19.08167 -18.62464 15.54930 H2O - O 18.07778 -8.994990 14.68198 H2O - H 17.65527 -9.726640 14.14702 H2O - H 18.04350 -9.243630 15.64997 H2O - O 19.33396 -4.124440 15.64311 H2O - H 19.75953 -3.375480 15.13523 H2O - H 19.43213 -4.967730 15.11468 H2O - O 21.19932 -1.673400 12.41107 H2O - H 21.04681 -1.825220 13.38764 H2O - H 22.10450 -2.022760 12.16898 H2O - O 16.04382 -24.62514 11.22771 H2O - H 16.84083 -24.02699 11.14406 H2O - H 15.40122 -24.21572 11.87536 H2O - O 20.31460 -16.97385 13.01235 H2O - H 19.85873 -17.19308 13.87497 H2O - H 21.30394 -17.01220 13.15283 H2O - O 22.54438 -8.287550 13.27140 H2O - H 23.19704 -7.593110 13.57436 H2O - H 22.30168 -8.106530 12.31833 H2O - O 24.11951 -4.198450 9.216750 H2O - H 24.08761 -4.578090 8.292160 H2O - H 24.29207 -4.941390 9.863490 H2O - O 19.38260 -6.885400 4.517580 H2O - H 18.65425 -6.996630 5.193690 H2O - H 19.09120 -6.210940 3.839200 H2O - O 21.68628 -5.773140 4.449410 H2O - H 21.87213 -5.680310 3.471230 H2O - H 20.89189 -6.368350 4.570590 H2O - O 17.28427 -3.118730 17.47067 H2O - H 17.64289 -2.237450 17.77847 H2O - H 17.93216 -3.521240 16.82397 H2O - O 16.73434 -18.61049 11.43941 H2O - H 17.01079 -19.44397 11.91784 H2O - H 17.55542 -18.12231 11.14360 H2O - O 25.18928 -21.61665 13.28732 H2O - H 24.21125 -21.40880 13.30352 H2O - H 25.34756 -22.36846 12.64722 H2O - O 16.33154 -8.625340 10.52554 H2O - H 16.77688 -9.504760 10.69375 H2O - H 16.04875 -8.586350 9.567150 H2O - O 22.35228 -7.195330 10.88447 H2O - H 23.12440 -6.561590 10.93139 H2O - H 21.54200 -6.692980 10.58263 H2O - O 17.68272 -11.67332 4.331280 H2O - H 17.60971 -10.68447 4.461090 H2O - H 16.92893 -12.11760 4.815450 H2O - O 27.59005 -5.850890 7.898540 H2O - H 28.33898 -6.235790 7.359140 H2O - H 27.88821 -5.768250 8.849470 H2O - O 17.67193 -6.694440 6.805590 H2O - H 17.91008 -6.466760 7.749750 H2O - H 16.76281 -6.328720 6.606250 H2O - O 19.04318 -3.233490 4.853960 H2O - H 18.47568 -2.822160 5.567230 H2O - H 20.00481 -3.125570 5.106180 H2O - O 17.47830 -16.94484 8.722310 H2O - H 16.64117 -16.71200 9.217280 H2O - H 17.74549 -16.16406 8.157510 H2O - O 16.35124 -18.07079 6.208250 H2O - H 16.76082 -18.94171 5.936680 H2O - H 15.95150 -18.17372 7.119080 H2O - O 19.65231 -12.15094 2.125570 H2O - H 18.93633 -12.22386 2.819880 H2O - H 20.16893 -13.00692 2.105460 H2O - O 23.23309 -11.60203 3.178990 H2O - H 23.36478 -12.57559 3.365630 H2O - H 22.46770 -11.26975 3.730140 H2O - O 21.34494 -5.566400 1.611350 H2O - H 20.56785 -5.006880 1.899560 H2O - H 21.00130 -6.357430 1.105210 H2O - O 19.94676 -6.414130 8.708030 H2O - H 19.52894 -6.796580 9.532140 H2O - H 20.46303 -7.134800 8.245300 H2O - O 19.44486 -0.7679900 0.9873100 H2O - H 19.01241 -0.2193500 0.2717900 H2O - H 18.76667 -0.9651100 1.695280 H2O - O 19.29570 -27.00491 6.800190 H2O - H 18.66811 -26.72956 7.528420 H2O - H 20.08349 -27.46369 7.211180 H2O - O 18.91077 -23.91749 3.512790 H2O - H 17.93350 -23.71397 3.572260 H2O - H 19.02898 -24.90776 3.439410 H2O - O 20.25405 -19.17692 5.482880 H2O - H 19.86952 -19.19599 6.405800 H2O - H 20.44843 -20.11502 5.196210 H2O - O 20.55899 -14.46507 3.581880 H2O - H 20.80083 -15.36756 3.938290 H2O - H 20.46470 -13.83106 4.349430 H2O - O 19.30237 -21.20277 1.152490 H2O - H 19.78268 -21.92657 0.6571000 H2O - H 18.35012 -21.18210 0.8478800 H2O - O 20.69231 -9.521980 1.354940 H2O - H 20.41121 -10.47091 1.498190 H2O - H 20.99252 -9.140220 2.229090 H2O - O 23.66109 -26.26179 1.180770 H2O - H 23.17924 -27.12497 1.331570 H2O - H 23.82058 -25.82386 2.065520 H2O - O 17.58150 -16.88314 19.86345 H2O - H 17.31468 -16.33300 19.07215 H2O - H 18.12750 -16.31585 20.47995 H2O - O 16.90742 -20.72361 18.82165 H2O - H 17.17760 -20.06635 19.52523 H2O - H 15.99900 -20.47749 18.48372 H2O - O 16.82374 -11.73434 14.50960 H2O - H 15.94090 -11.35652 14.78861 H2O - H 16.71740 -12.17553 13.61851 H2O - O 20.69837 -5.209640 17.58470 H2O - H 20.24032 -4.719710 16.84297 H2O - H 21.35327 -5.853200 17.18854 H2O - O 19.25176 -26.42964 19.60962 H2O - H 19.39307 -25.44104 19.66163 H2O - H 20.06576 -26.85005 19.20881 H2O - O 16.21268 -13.17741 12.15630 H2O - H 15.46791 -12.77942 11.62064 H2O - H 15.90683 -14.05248 12.53143 H2O - O 21.91962 -7.642190 7.099570 H2O - H 21.84306 -6.924370 6.407560 H2O - H 22.88701 -7.856190 7.235060 H2O - O 18.50364 -6.151690 13.90970 H2O - H 18.23099 -7.051820 14.24945 H2O - H 17.70724 -5.708820 13.49785 H2O - O 23.64867 -2.211290 16.38767 H2O - H 23.98272 -1.458250 15.82080 H2O - H 23.82083 -1.991640 17.34794 H2O - O 17.56432 -26.84382 15.48500 H2O - H 18.26059 -26.77891 16.19984 H2O - H 16.66715 -26.67722 15.89407 H2O - O 18.81731 -19.27113 7.862700 H2O - H 18.42314 -19.95845 8.472800 H2O - H 18.48992 -18.36829 8.141460 H2O - O 19.92234 -24.53137 16.87408 H2O - H 20.19443 -25.25133 16.23562 H2O - H 20.74607 -24.10313 17.24566 H2O - O 16.27468 -13.45264 16.85135 H2O - H 16.39521 -13.15877 15.90314 H2O - H 15.29862 -13.44478 17.06871 H2O - O 22.20941 -7.001680 16.42462 H2O - H 21.68921 -7.767930 16.80181 H2O - H 22.50575 -7.238790 15.49944 H2O - O 24.28753 -3.790270 14.30736 H2O - H 23.70260 -3.621580 13.51401 H2O - H 24.11665 -3.079450 14.98966 H2O - O 17.17863 -3.821260 12.30133 H2O - H 17.94452 -3.425750 11.79439 H2O - H 16.63655 -3.079080 12.69545 H2O - O 17.26980 -21.40971 8.779460 H2O - H 16.57651 -20.69296 8.854390 H2O - H 16.86824 -22.19781 8.312940 H2O - O 20.18209 -14.07480 11.75072 H2O - H 19.79470 -14.96626 11.98573 H2O - H 20.58798 -13.67407 12.57211 H2O - O 20.54233 -19.41795 18.20813 H2O - H 19.93303 -19.61965 17.44127 H2O - H 20.12018 -18.71218 18.77706 H2O - O 17.64676 -11.10828 11.02134 H2O - H 18.28819 -11.04724 10.25659 H2O - H 17.65527 -12.04395 11.37411 H2O - O 24.21175 -8.263490 8.382780 H2O - H 24.79028 -8.729870 9.051970 H2O - H 24.48178 -7.301620 8.339360 H2O - O 24.78240 -6.129370 10.90782 H2O - H 25.30402 -5.715200 11.65373 H2O - H 25.13109 -7.052460 10.74560 H2O - O 21.42040 -8.736700 3.909290 H2O - H 22.36190 -8.421660 4.029010 H2O - H 20.80249 -7.962510 4.046490 H2O - O 23.46442 -3.040520 11.84006 H2O - H 23.64013 -3.801380 11.21538 H2O - H 24.01651 -2.256840 11.55539 H2O - O 24.21125 -4.574340 4.948460 H2O - H 24.38142 -3.984780 4.158850 H2O - H 23.40900 -5.140720 4.759760 H2O - O 26.52412 -19.58777 14.25636 H2O - H 26.47584 -18.67049 13.86105 H2O - H 26.01472 -20.21767 13.67006 H2O - O 25.57675 -23.05469 11.11388 H2O - H 26.49399 -22.80441 10.80398 H2O - H 24.90566 -22.64297 10.49733 H2O - O 18.79530 -13.61344 9.460420 H2O - H 19.09359 -12.70684 9.161910 H2O - H 19.34416 -13.88867 10.24973 H2O - O 23.00741 -13.46779 7.168250 H2O - H 23.00455 -13.07339 8.087190 H2O - H 22.69934 -12.77237 6.519040 H2O - O 23.96437 -14.08644 4.408510 H2O - H 24.06300 -15.06767 4.242780 H2O - H 23.60994 -13.95075 5.333690 H2O - O 24.88272 -5.797170 7.194000 H2O - H 24.65995 -5.579320 6.243780 H2O - H 25.84417 -5.576110 7.357550 H2O - O 20.05685 -3.812010 8.714670 H2O - H 20.79927 -3.504460 8.119500 H2O - H 20.14796 -4.797310 8.859240 H2O - O 25.58681 -6.643340 3.190260 H2O - H 26.56257 -6.692200 2.976970 H2O - H 25.41755 -5.821830 3.734760 H2O - O 21.73597 -1.449390 2.799610 H2O - H 21.67239 -0.6861900 3.442640 H2O - H 21.25114 -1.203710 1.960220 H2O - O 22.00675 -23.06306 5.751800 H2O - H 22.15485 -24.00936 5.464440 H2O - H 22.70951 -22.48674 5.334690 H2O - O 20.33513 -26.45442 4.403230 H2O - H 20.05308 -26.59194 5.352730 H2O - H 21.32223 -26.29591 4.380880 H2O - O 19.79877 -18.45385 10.74070 H2O - H 19.81024 -17.79380 11.49183 H2O - H 19.94241 -17.96447 9.880540 H2O - O 17.98133 -16.60126 4.782320 H2O - H 18.60069 -16.14296 5.419780 H2O - H 17.41569 -17.24867 5.293110 H2O - O 24.98997 -9.565050 1.511990 H2O - H 24.19096 -10.10117 1.784320 H2O - H 24.79757 -8.597020 1.672890 H2O - O 15.82086 -3.968260 2.412310 H2O - H 16.48533 -4.706910 2.298830 H2O - H 14.91901 -4.302270 2.138250 H2O - O 17.09223 -1.248090 2.827430 H2O - H 16.77741 -1.046330 3.754890 H2O - H 16.67882 -2.107840 2.527560 H2O - O 25.84238 -15.99268 1.980920 H2O - H 26.74134 -16.35184 1.730160 H2O - H 25.48440 -15.45887 1.214820 H2O - O 17.23668 -20.69888 5.671830 H2O - H 17.88870 -20.34966 4.998830 H2O - H 17.74362 -21.04151 6.462790 H2O - O 24.12518 -16.85089 3.823810 H2O - H 24.73535 -16.61420 3.067720 H2O - H 24.67918 -17.11401 4.613650 H2O - O 28.37093 -17.64803 1.705900 H2O - H 28.83743 -17.44483 2.566760 H2O - H 28.64690 -18.55850 1.397870 H2O - O 24.40553 -21.51492 1.657280 H2O - H 23.65779 -22.17877 1.643200 H2O - H 24.01791 -20.59353 1.628980 H2O - O 20.79812 -18.77301 1.616730 H2O - H 20.14556 -19.52760 1.547770 H2O - H 20.29141 -17.91131 1.643690 H2O - O 18.91943 -16.84241 2.111520 H2O - H 18.56354 -16.75185 3.041650 H2O - H 19.22337 -15.94392 1.794760 H2O - O 22.83253 -12.75812 0.6647700 H2O - H 21.94912 -12.52107 0.2605600 H2O - H 23.03878 -12.10422 1.392700 H2O - O 18.53194 -5.289200 19.23455 H2O - H 19.34336 -5.217900 18.65444 H2O - H 17.91365 -4.534070 19.01661 H2O - O 17.81828 -12.27990 18.68059 H2O - H 17.21248 -12.85574 18.13157 H2O - H 17.83840 -11.36294 18.28209 H2O - O 18.35236 -9.810790 17.18741 H2O - H 17.56118 -9.435680 17.67045 H2O - H 19.18562 -9.453080 17.60898 H2O - O 22.45754 -23.54300 17.19398 H2O - H 22.52642 -22.58926 17.48663 H2O - H 23.24315 -24.04692 17.55296 H2O - O 21.96431 -21.30782 19.55521 H2O - H 21.49697 -20.68580 18.92698 H2O - H 22.43933 -20.76677 20.24920 H2O - O 20.81932 -8.936000 18.14739 H2O - H 20.48717 -8.690460 19.05810 H2O - H 20.95181 -9.926470 18.10980 H2O - O 25.05047 -8.133420 16.33363 H2O - H 24.66132 -7.323780 15.89426 H2O - H 25.97762 -7.918300 16.64043 H2O - O 22.49919 -3.438010 18.84677 H2O - H 21.73076 -4.075220 18.90574 H2O - H 22.88524 -3.484380 17.92545 H2O - O 23.92199 -26.62472 15.74829 H2O - H 23.23819 -26.26451 15.11373 H2O - H 24.45591 -25.86171 16.11262 H2O - O 18.72390 -20.13271 16.43887 H2O - H 18.05949 -20.34720 17.15480 H2O - H 18.81972 -20.92819 15.84051 H2O - O 19.13958 -14.23742 20.09703 H2O - H 20.02876 -14.41537 19.67551 H2O - H 18.73162 -13.43555 19.66049 H2O - O 19.75114 -12.28165 15.03973 H2O - H 18.78383 -12.05763 15.15857 H2O - H 20.16008 -11.61828 14.41306 H2O - O 24.18176 -10.20014 12.43421 H2O - H 23.83812 -11.10787 12.19351 H2O - H 23.43636 -9.671560 12.84039 H2O - O 25.03618 -0.9548000 11.30288 H2O - H 25.84941 -1.318030 10.84821 H2O - H 24.73574 -0.1341200 10.81684 H2O - O 19.11828 -22.57153 14.92380 H2O - H 19.56051 -23.08265 15.66082 H2O - H 19.44059 -22.92820 14.04693 H2O - O 20.45781 -23.19542 12.28170 H2O - H 21.17065 -23.28455 12.97735 H2O - H 20.62760 -22.36431 11.75215 H2O - O 22.23402 -23.58267 14.26007 H2O - H 22.40667 -23.51642 15.24283 H2O - H 22.79892 -24.31676 13.88325 H2O - O 17.21377 -21.19465 12.64691 H2O - H 17.11146 -21.72428 11.80487 H2O - H 18.15837 -21.27583 12.96493 H2O - O 21.43244 -11.08973 11.00234 H2O - H 21.96209 -11.93271 11.09646 H2O - H 21.12556 -10.80001 11.90892 H2O - O 24.27089 -6.594500 14.10588 H2O - H 25.17592 -7.016970 14.05642 H2O - H 24.38274 -5.609160 14.23475 H2O - O 26.86381 -10.21419 13.35698 H2O - H 25.88050 -10.29993 13.19653 H2O - H 27.34534 -10.37575 12.49556 H2O - O 25.15681 -1.940020 7.651980 H2O - H 24.95712 -2.492740 6.842890 H2O - H 25.23181 -2.545450 8.444340 H2O - O 18.14638 -22.92254 10.81328 H2O - H 19.10919 -23.19273 10.81479 H2O - H 18.00616 -22.23652 10.09934 H2O - O 16.87152 -24.15458 14.83420 H2O - H 17.46771 -24.95703 14.80901 H2O - H 17.43466 -23.33998 14.97313 H2O - O 22.93638 -17.83546 13.71043 H2O - H 22.86949 -18.80717 13.48394 H2O - H 22.70974 -17.71432 14.67685 H2O - O 22.69138 -20.38020 13.17978 H2O - H 22.57436 -20.77386 12.26800 H2O - H 22.51611 -21.09052 13.86149 H2O - O 20.39051 -10.09004 13.51137 H2O - H 19.64405 -9.501160 13.82125 H2O - H 21.17595 -9.517090 13.27728 H2O - O 19.56711 -8.865190 6.859850 H2O - H 20.43431 -8.394910 6.696150 H2O - H 18.83544 -8.184830 6.901890 H2O - O 28.13410 -5.477260 10.48685 H2O - H 27.81966 -4.964660 11.28584 H2O - H 28.61062 -6.299030 10.79930 H2O - O 23.66010 -0.9976700 5.349530 H2O - H 24.22111 -0.8266900 6.159490 H2O - H 24.23437 -0.9073900 4.535860 H2O - O 24.12843 -3.303620 2.330300 H2O - H 23.39277 -2.679380 2.593240 H2O - H 23.92039 -3.684170 1.429240 H2O - O 23.86226 -26.57159 9.791280 H2O - H 23.19264 -25.83843 9.909980 H2O - H 24.41855 -26.37136 8.984770 H2O - O 25.81611 -26.02293 7.998380 H2O - H 25.96114 -25.24424 7.387960 H2O - H 26.41089 -26.77306 7.709350 H2O - O 21.75594 -24.95697 10.71400 H2O - H 21.03578 -25.64998 10.74740 H2O - H 21.37403 -24.08195 11.01147 H2O - O 24.37733 -16.84808 10.75121 H2O - H 23.40512 -16.72351 10.55300 H2O - H 24.48948 -16.98769 11.73505 H2O - O 26.98246 -20.55391 8.331630 H2O - H 27.35298 -21.06121 9.109680 H2O - H 26.28581 -19.91845 8.664590 H2O - O 18.84119 -14.96883 6.982570 H2O - H 19.00402 -14.21414 6.347010 H2O - H 18.74479 -14.59655 7.905670 H2O - O 21.70339 -2.904670 6.619660 H2O - H 22.19233 -2.032860 6.590100 H2O - H 22.25771 -3.599770 6.161880 H2O - O 29.25073 -3.833210 6.829900 H2O - H 28.92997 -2.959130 7.194730 H2O - H 28.53338 -4.517930 6.958640 H2O - O 22.83737 -18.98636 6.828530 H2O - H 22.30466 -18.14195 6.772120 H2O - H 23.56660 -18.95263 6.145090 H2O - O 25.26699 -17.59835 6.097390 H2O - H 25.23845 -16.75149 6.628430 H2O - H 26.22262 -17.85436 5.951730 H2O - O 28.54929 -13.23187 12.82725 H2O - H 28.40641 -13.03737 13.79769 H2O - H 27.68015 -13.11965 12.34558 H2O - O 21.36926 -16.40479 7.326500 H2O - H 21.74931 -16.09410 6.455270 H2O - H 20.40746 -16.13485 7.372150 H2O - O 21.77719 -11.00822 6.213870 H2O - H 21.60465 -10.23815 5.599680 H2O - H 22.35138 -10.69398 6.969890 H2O - O 24.05304 -8.299960 4.629610 H2O - H 24.47887 -9.128590 4.992980 H2O - H 24.74001 -7.782950 4.118950 H2O - O 29.19099 -7.423380 6.237270 H2O - H 29.91459 -8.113510 6.249130 H2O - H 28.80045 -7.382900 5.317580 H2O - O 28.40536 -24.26679 3.719420 H2O - H 27.89263 -23.81821 2.987380 H2O - H 28.84788 -23.56549 4.278310 H2O - O 20.49503 -21.60277 4.079490 H2O - H 21.04359 -22.04508 4.789030 H2O - H 19.89734 -22.28718 3.661920 H2O - O 21.67380 -16.83233 4.619090 H2O - H 22.53734 -17.07934 4.179450 H2O - H 21.11676 -17.65675 4.719280 H2O - O 26.39697 -13.40537 3.584900 H2O - H 25.50753 -13.85345 3.675150 H2O - H 26.83068 -13.71907 2.740210 H2O - O 18.81713 -4.750300 2.652310 H2O - H 18.93047 -4.095730 3.399770 H2O - H 18.80926 -4.250800 1.786030 H2O - O 22.16333 -23.18051 1.363570 H2O - H 21.75253 -22.69792 2.137100 H2O - H 22.09798 -24.16483 1.527420 H2O - O 27.33258 -26.53471 3.138510 H2O - H 28.17160 -26.02244 3.321890 H2O - H 26.98006 -26.26413 2.242680 H2O - O 22.69026 -15.30216 1.456170 H2O - H 23.05727 -14.53151 0.9352000 H2O - H 22.36845 -14.96731 2.341790 H2O - O 21.08111 -11.70304 17.30890 H2O - H 21.25522 -12.52217 17.85544 H2O - H 20.27402 -11.86165 16.74017 H2O - O 25.09314 -8.854480 19.27355 H2O - H 24.66770 -9.043140 18.38845 H2O - H 24.48411 -9.176960 19.99818 H2O - O 25.54627 -1.996990 18.67006 H2O - H 25.16958 -2.613720 19.36125 H2O - H 26.35620 -1.547810 19.04720 H2O - O 23.97442 -16.19202 18.37791 H2O - H 24.11950 -16.92037 19.04758 H2O - H 24.61746 -15.44965 18.56603 H2O - O 24.13776 -25.28744 18.57597 H2O - H 25.10155 -25.33907 18.83760 H2O - H 23.61628 -25.92550 19.14249 H2O - O 23.77767 -20.98977 17.07543 H2O - H 23.37034 -20.99610 17.98869 H2O - H 23.83678 -20.04387 16.75639 H2O - O 22.92269 -18.20207 16.49242 H2O - H 22.31796 -18.79391 17.02537 H2O - H 23.52668 -17.71090 17.12008 H2O - O 22.88083 -10.66702 8.612390 H2O - H 22.62338 -10.52191 9.567720 H2O - H 23.21308 -9.802960 8.234220 H2O - O 23.89618 -10.47297 16.92678 H2O - H 22.89999 -10.55811 16.90766 H2O - H 24.14828 -9.569530 16.58000 H2O - O 26.75171 -4.560260 12.85456 H2O - H 27.43198 -5.032430 13.41516 H2O - H 26.22006 -3.949170 13.44101 H2O - O 27.34719 -2.190190 15.52095 H2O - H 26.67147 -2.131810 14.78610 H2O - H 28.04410 -1.488390 15.37327 H2O - O 19.92712 -26.97470 11.39966 H2O - H 20.14559 -27.92196 11.63414 H2O - H 19.03067 -26.95168 10.95712 H2O - O 26.41239 -25.24913 16.26040 H2O - H 26.13455 -24.46721 15.70236 H2O - H 26.89299 -24.91176 17.06985 H2O - O 25.97261 -21.74603 19.45288 H2O - H 25.35630 -21.73057 20.24024 H2O - H 25.42606 -21.81291 18.61813 H2O - O 21.37087 -14.43030 18.62528 H2O - H 22.08492 -14.73329 19.25641 H2O - H 21.53121 -14.85125 17.73248 H2O - O 21.58269 -13.96687 14.46167 H2O - H 21.38352 -14.81787 14.94760 H2O - H 20.92094 -13.27264 14.74476 H2O - O 25.83556 -8.809440 10.55352 H2O - H 26.63829 -9.403490 10.50125 H2O - H 25.28563 -9.080970 11.34336 H2O - O 29.54810 -7.465990 11.88274 H2O - H 30.17461 -8.207670 12.12230 H2O - H 29.36431 -6.923160 12.70222 H2O - O 27.94627 -1.278040 7.557880 H2O - H 26.96220 -1.198010 7.399120 H2O - H 28.41104 -0.5350500 7.076270 H2O - O 21.97332 -26.56205 13.35571 H2O - H 21.39833 -27.37084 13.23223 H2O - H 22.05561 -26.08919 12.47842 H2O - O 22.31549 -21.56492 7.837950 H2O - H 22.17512 -22.25591 7.128850 H2O - H 22.27634 -20.65903 7.416240 H2O - O 29.37863 -18.86868 11.60545 H2O - H 28.75841 -18.13841 11.89186 H2O - H 28.96610 -19.74983 11.83655 H2O - O 21.34374 -15.88806 16.30855 H2O - H 22.10740 -16.49515 16.52823 H2O - H 20.57707 -16.44105 15.98232 H2O - O 26.05765 -14.38299 14.87495 H2O - H 25.24630 -13.86963 15.15452 H2O - H 26.83691 -13.75738 14.83797 H2O - O 25.40962 -11.62011 8.779140 H2O - H 24.88129 -10.92460 8.292170 H2O - H 25.73764 -12.29553 8.118670 H2O - O 26.59714 -7.589020 13.48039 H2O - H 26.70273 -8.474770 13.93238 H2O - H 27.44423 -7.372910 12.99485 H2O - O 28.92217 -25.31730 12.76044 H2O - H 28.87429 -26.03246 13.45776 H2O - H 28.24768 -25.51600 12.04940 H2O - O 24.65810 -18.98362 8.986370 H2O - H 23.98146 -18.93590 8.251600 H2O - H 24.58914 -18.15451 9.541180 H2O - O 28.84622 -16.13399 8.010050 H2O - H 29.27165 -15.33395 7.587030 H2O - H 29.54907 -16.65141 8.498180 H2O - O 25.55629 -10.31624 5.606260 H2O - H 25.78573 -10.63218 4.685640 H2O - H 26.11482 -10.81798 6.266800 H2O - O 26.45324 -12.84587 6.455440 H2O - H 26.18241 -13.00786 5.506540 H2O - H 27.41162 -13.10927 6.565610 H2O - O 29.03179 -10.08872 8.244570 H2O - H 29.87949 -9.689370 8.593750 H2O - H 28.54901 -9.398040 7.706160 H2O - O 25.67454 -24.50807 5.434920 H2O - H 26.47626 -25.00375 5.100930 H2O - H 25.90181 -23.53647 5.500910 H2O - O 23.21368 -25.62853 4.881280 H2O - H 23.10980 -26.58794 5.143460 H2O - H 24.17491 -25.37079 4.979300 H2O - O 23.93781 -21.38134 9.880890 H2O - H 24.29925 -20.44937 9.852730 H2O - H 23.44536 -21.56098 9.029290 H2O - O 25.22076 -15.09094 7.174340 H2O - H 24.30501 -14.68971 7.153790 H2O - H 25.86837 -14.43371 6.788790 H2O - O 27.03672 -10.67982 3.051250 H2O - H 26.81699 -11.64222 3.210960 H2O - H 26.29615 -10.26440 2.523060 H2O - O 24.09833 -21.90346 4.625390 H2O - H 24.93877 -21.75724 5.147190 H2O - H 24.28007 -21.70755 3.661750 H2O - O 26.62741 -21.72239 5.737570 H2O - H 27.57988 -21.80131 5.443350 H2O - H 26.59244 -21.16558 6.567480 H2O - O 28.37308 -14.64844 1.686610 H2O - H 28.74330 -15.55369 1.478140 H2O - H 28.86469 -13.96735 1.144000 H2O - O 29.31704 -1.651630 3.172800 H2O - H 29.43668 -0.9150800 3.838510 H2O - H 30.10345 -1.657510 2.555130 H2O - O 23.66758 -18.92190 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27.08254 -26.34191 15.21130 H2O - H 27.26677 -27.43934 14.02615 H2O - O 28.65749 -22.40531 19.97229 H2O - H 29.17690 -21.64600 19.58032 H2O - H 27.68432 -22.17675 19.94551 H2O - O 23.74491 -12.84003 15.90820 H2O - H 22.76933 -12.89106 15.69454 H2O - H 23.95246 -11.92184 16.24562 H2O - O 23.08986 -12.89556 12.18111 H2O - H 24.08375 -12.86507 12.28718 H2O - H 22.70486 -13.45121 12.91801 H2O - O 27.00898 -6.534130 17.33950 H2O - H 26.23109 -5.924960 17.49375 H2O - H 27.79695 -5.985040 17.06093 H2O - O 28.82553 -4.557500 16.29078 H2O - H 28.15363 -3.894290 15.96106 H2O - H 29.71632 -4.337340 15.89325 H2O - O 28.34023 -22.31598 16.32124 H2O - H 28.67568 -22.26226 15.38071 H2O - H 27.34247 -22.38056 16.30344 H2O - O 27.69522 -16.94226 12.10849 H2O - H 27.76599 -16.18901 11.45457 H2O - H 26.96314 -16.73647 12.75787 H2O - O 28.03592 -10.75539 10.81648 H2O - H 28.48287 -10.56726 9.941930 H2O - H 27.72254 -11.70502 10.81958 H2O - O 24.72081 -24.93790 13.13703 H2O - H 24.61977 -25.79884 12.63845 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H2O - H 3.259040 11.76491 7.688950 H2O - H 1.979180 11.22839 8.535690 H2O - O 7.771830 1.795700 9.851690 H2O - H 7.326490 2.051620 8.993680 H2O - H 7.443560 0.8922000 10.12721 H2O - O 2.278590 19.01790 2.215140 H2O - H 1.458750 18.53969 1.900220 H2O - H 2.941440 19.04641 1.466930 H2O - O 4.268870 19.43009 7.413090 H2O - H 4.671500 18.52268 7.533580 H2O - H 4.605730 19.81999 6.556060 H2O - O 4.194490 21.99136 5.031970 H2O - H 3.814220 22.31289 4.164780 H2O - H 4.712140 21.15231 4.864540 H2O - O 8.641200 0.9893600 4.007370 H2O - H 8.035580 1.756410 3.795550 H2O - H 9.588430 1.307640 3.969170 H2O - O 4.350070 1.312630 7.932440 H2O - H 5.042360 1.041970 7.263510 H2O - H 3.642660 1.843670 7.465990 H2O - O 2.465560 4.691390 8.534410 H2O - H 2.177510 3.873130 8.036940 H2O - H 2.871560 5.335460 7.886070 H2O - O 2.130400 6.152220 5.858670 H2O - H 2.535710 5.307370 5.509440 H2O - H 2.754020 6.910470 5.668480 H2O - O 1.962870 12.73282 1.421140 H2O - H 2.601540 13.22256 0.8276300 H2O - H 1.752050 13.30868 2.211030 H2O - O 7.253360 25.52901 4.874710 H2O - H 7.749060 26.39704 4.846280 H2O - H 7.686580 24.93347 5.551210 H2O - O 4.161180 26.22000 1.290110 H2O - H 4.531400 25.94914 2.178690 H2O - H 4.305160 27.20198 1.167710 H2O - O 6.189500 1.001670 1.222350 H2O - H 5.680540 1.567180 0.5733800 H2O - H 5.799940 8.0669999E-02 1.220600 H2O - O 2.982450 2.957660 2.244880 H2O - H 2.185460 3.512890 2.007130 H2O - H 3.006960 2.838970 3.237510 H2O - O 3.566070 4.069030 5.224330 H2O - H 4.376400 3.566110 4.923580 H2O - H 3.075160 3.515080 5.896740 H2O - O 2.393380 10.35089 4.790020 H2O - H 1.759380 9.670120 5.156910 H2O - H 3.329210 10.05326 4.978820 H2O - O 3.253800 7.481180 2.722210 H2O - H 3.644480 7.707160 3.614570 H2O - H 3.819110 6.776820 2.292890 H2O - O 5.036660 14.21571 17.57071 H2O - H 4.858520 14.81062 18.35452 H2O - H 4.277690 14.29899 16.92492 H2O - O 6.276530 2.576730 20.20700 H2O - H 6.078720 2.590850 19.22686 H2O - H 7.261110 2.456950 20.33450 H2O - O 2.832690 14.38440 15.91144 H2O - H 2.770700 13.56190 15.34606 H2O - H 2.599800 14.14485 16.85398 H2O - O 3.509540 10.52564 18.25945 H2O - H 4.091510 10.73363 19.04561 H2O - H 2.752810 11.17901 18.23791 H2O - O 10.93998 21.71593 14.71592 H2O - H 11.63708 22.41995 14.58021 H2O - H 11.26323 20.86106 14.31008 H2O - O 7.007260 0.7308800 15.53139 H2O - H 6.737470 1.335560 14.78201 H2O - H 7.343140 1.289250 16.28995 H2O - O 1.749790 11.88132 14.94300 H2O - H 1.483510 11.10481 15.51409 H2O - H 0.9272000 12.27695 14.53455 H2O - O 5.927250 11.36425 14.22280 H2O - H 6.192010 11.90304 15.02256 H2O - H 4.983870 11.59083 13.98054 H2O - O 6.391840 17.89821 19.41120 H2O - H 6.849930 17.66341 18.55387 H2O - H 5.922690 18.77373 19.29566 H2O - O 6.275180 24.06083 15.85829 H2O - H 6.250610 23.40840 16.61574 H2O - H 7.133690 23.94201 15.35943 H2O - O 4.965240 20.06234 17.08843 H2O - H 5.089230 19.96705 18.07613 H2O - H 3.986790 20.12586 16.89195 H2O - O 4.746000 7.665090 11.88041 H2O - H 5.176370 8.310160 11.24901 H2O - H 4.275440 6.960650 11.34906 H2O - O 2.829260 5.096590 18.85045 H2O - H 2.932740 6.050940 19.13064 H2O - H 3.489880 4.900930 18.12568 H2O - O 7.377530 9.041490 13.70635 H2O - H 7.138620 9.987090 13.92714 H2O - H 6.539260 8.539420 13.49370 H2O - O 1.308540 15.09267 12.96114 H2O - H 0.3293300 14.89613 13.01152 H2O - H 1.573330 15.61641 13.77082 H2O - O 5.578090 24.64484 12.38657 H2O - H 4.600540 24.73472 12.57712 H2O - H 5.751090 23.73145 12.01807 H2O - O 1.805420 25.66065 8.993760 H2O - H 2.009990 25.81808 8.027650 H2O - H 0.8153100 25.57174 9.102320 H2O - O 2.881630 4.799750 13.92135 H2O - H 2.544350 4.873870 12.98286 H2O - H 2.554400 3.940050 14.31356 H2O - O 8.594290 8.839100 10.34545 H2O - H 8.203700 7.918740 10.32613 H2O - H 9.428460 8.822760 10.89673 H2O - O 1.935330 15.64103 10.24143 H2O - H 1.756650 14.91094 9.581850 H2O - H 1.635390 15.33763 11.14586 H2O - O 8.855590 20.11461 13.59343 H2O - H 8.619300 19.20732 13.94129 H2O - H 9.342710 20.61615 14.30840 H2O - O 6.602430 22.28102 17.95186 H2O - H 7.566890 22.08471 17.77500 H2O - H 6.052780 21.51196 17.62563 H2O - O 10.23199 27.12031 14.82127 H2O - H 10.27499 27.91655 15.42471 H2O - H 9.285800 26.79940 14.77947 H2O - O 4.072220 7.215780 7.915690 H2O - H 3.377040 7.002590 8.602190 H2O - H 4.907080 7.506450 8.383160 H2O - O 1.155810 1.143650 9.258750 H2O - H 1.168010 1.355910 10.23589 H2O - H 1.723180 0.3360000 9.098150 H2O - O 5.944130 15.51158 12.31039 H2O - H 6.088580 15.85396 11.38200 H2O - H 6.826660 15.23848 12.69321 H2O - O 3.352070 16.50902 4.801910 H2O - H 4.086260 16.62207 4.132440 H2O - H 3.051260 17.41332 5.104850 H2O - O 3.918640 17.79524 10.41623 H2O - H 3.395240 18.27240 11.12218 H2O - H 3.329040 17.11186 9.985680 H2O - O 4.995930 19.45161 4.597800 H2O - H 5.930160 19.17299 4.820480 H2O - H 4.687740 18.93396 3.799640 H2O - O 0.9183900 2.020960 16.22060 H2O - H 0.2953200 2.483990 15.59021 H2O - H 0.3791700 1.480540 16.86650 H2O - O 6.750860 2.531410 13.53666 H2O - H 7.611280 2.487950 13.02894 H2O - H 6.279100 3.380110 13.29761 H2O - O 4.114150 8.062680 5.277080 H2O - H 4.089990 7.746420 6.225440 H2O - H 5.060650 8.273100 5.032420 H2O - O 5.979350 18.84393 0.7792100 H2O - H 5.562560 19.70391 1.073680 H2O - H 5.349220 18.37726 0.1586100 H2O - O 6.652170 23.66708 2.494050 H2O - H 7.390970 23.38093 1.883890 H2O - H 7.049670 24.14005 3.280360 H2O - O 10.51154 20.01628 5.035960 H2O - H 10.87420 20.53983 5.806910 H2O - H 11.22648 19.40386 4.698610 H2O - O 6.277270 24.55412 8.077980 H2O - H 7.224350 24.47214 8.388350 H2O - H 5.802300 25.20983 8.664870 H2O - O 7.169440 3.105950 2.544190 H2O - H 7.928510 3.185310 1.898030 H2O - H 6.394750 2.677640 2.078990 H2O - O 9.289690 3.246380 0.9129800 H2O - H 9.999220 2.886190 0.3073200 H2O - H 9.194600 4.228160 0.7484200 H2O - O 5.438830 2.428920 4.481970 H2O - H 5.911010 1.832750 5.131300 H2O - H 6.088620 2.716270 3.778260 H2O - O 5.751050 12.41890 5.452470 H2O - H 5.471920 13.31825 5.789010 H2O - H 5.833670 11.79603 6.230420 H2O - O 8.517800 18.52478 1.099410 H2O - H 7.535850 18.70058 1.029630 H2O - H 8.899050 18.45982 0.1772300 H2O - O 5.309640 21.33257 1.407700 H2O - H 4.346670 21.56384 1.269140 H2O - H 5.767970 22.10961 1.839140 H2O - O 11.57966 21.49820 7.094840 H2O - H 10.76327 21.55791 7.669250 H2O - H 11.96072 22.41577 6.981460 H2O - O 9.245280 22.81027 1.237160 H2O - H 9.665660 23.52987 1.789840 H2O - H 9.636430 21.92967 1.504620 H2O - O 6.856340 5.509500 5.507430 H2O - H 6.161500 4.928400 5.083740 H2O - H 7.687700 5.472890 4.952890 H2O - O 5.374930 10.79391 3.271720 H2O - H 5.001030 11.35119 2.530340 H2O - H 5.385630 11.33930 4.109840 H2O - O 4.215650 5.271070 1.571400 H2O - H 3.807420 5.377940 0.6648000 H2O - H 3.896110 4.410670 1.968400 H2O - O 5.069180 12.14145 19.74507 H2O - H 5.965140 12.10961 20.18806 H2O - H 4.995870 12.99492 19.22909 H2O - O 7.010770 13.18161 16.12097 H2O - H 7.942020 13.31822 16.45878 H2O - H 6.369480 13.58254 16.77519 H2O - O 9.743390 20.04841 19.75360 H2O - H 9.408730 20.77036 20.35924 H2O - H 9.542110 20.30330 18.80781 H2O - O 7.630810 4.876070 18.63665 H2O - H 7.662720 4.995130 19.62903 H2O - H 7.629190 5.777920 18.20460 H2O - O 7.646420 7.395280 17.31712 H2O - H 7.252240 8.270830 17.59648 H2O - H 7.053530 6.981700 16.62615 H2O - O 5.664000 9.516590 16.83173 H2O - H 5.369780 9.235290 15.91833 H2O - H 4.856650 9.763490 17.36766 H2O - O 1.602160 18.43488 14.55561 H2O - H 1.430260 18.68280 13.60220 H2O - H 2.452160 17.91024 14.60307 H2O - O 3.661770 2.020070 17.31971 H2O - H 2.689200 1.987980 17.08930 H2O - H 3.890870 1.210680 17.86044 H2O - O 5.729300 6.454200 15.67317 H2O - H 5.026270 6.980080 15.19441 H2O - H 5.300360 5.954820 16.42592 H2O - O 8.516700 14.55587 13.50227 H2O - H 8.933830 13.90485 14.13644 H2O - H 9.123380 14.67231 12.71590 H2O - O 7.248960 18.33988 16.60838 H2O - H 7.378520 17.82695 15.75978 H2O - H 6.450910 18.93377 16.50635 H2O - O 9.051600 21.02990 17.22109 H2O - H 9.670480 21.50066 16.59230 H2O - H 8.856330 20.11883 16.85799 H2O - O 9.528100 24.42312 12.20787 H2O - H 9.215630 25.30241 12.56733 H2O - H 10.33958 24.57646 11.64397 H2O - O 7.693330 26.23295 13.33426 H2O - H 6.900500 25.62361 13.34506 H2O - H 7.412760 27.13150 13.67173 H2O - O 6.839850 1.407450 6.693530 H2O - H 7.714850 1.885870 6.619460 H2O - H 7.009690 0.4737600 7.008770 H2O - O 1.986350 7.652420 10.17308 H2O - H 1.479540 7.603180 9.312430 H2O - H 1.561560 8.344110 10.75713 H2O - O 6.589810 16.24310 9.759840 H2O - H 5.777100 16.82577 9.760680 H2O - H 6.677670 15.81528 8.860260 H2O - O 9.570560 11.74787 14.23163 H2O - H 9.337660 10.78019 14.13494 H2O - H 9.559510 11.98566 15.20288 H2O - O 15.29269 25.65097 14.05904 H2O - H 14.35541 25.94175 13.86681 H2O - H 15.66970 26.23566 14.77738 H2O - O 13.07195 26.93843 9.251940 H2O - H 13.13786 27.20850 8.291360 H2O - H 13.60390 27.58079 9.803680 H2O - O 9.414820 2.679680 6.942700 H2O - H 10.27508 2.652940 6.433540 H2O - H 9.524990 3.288720 7.728160 H2O - O 11.36651 3.080250 5.324870 H2O - H 12.23564 2.746750 5.690090 H2O - H 11.52654 3.950080 4.858200 H2O - O 10.99860 2.900390 16.80198 H2O - H 11.06499 3.704410 16.21108 H2O - H 11.91821 2.540610 16.95972 H2O - O 6.034830 9.463390 10.31710 H2O - H 6.976070 9.130140 10.26235 H2O - H 6.047960 10.41414 10.62679 H2O - O 10.83753 15.83904 4.066210 H2O - H 11.67242 16.28121 4.394000 H2O - H 10.40673 15.35899 4.830390 H2O - O 12.44400 14.47417 1.882960 H2O - H 13.28577 14.00738 2.154150 H2O - H 12.17515 15.10221 2.613220 H2O - O 10.91329 15.16951 8.655470 H2O - H 11.44401 16.00225 8.497760 H2O - H 10.69919 15.10454 9.630120 H2O - O 8.339960 16.23491 3.025820 H2O - H 8.346930 16.60594 2.097220 H2O - H 9.281460 16.04131 3.301680 H2O - O 11.11318 27.04176 7.079840 H2O - H 11.60947 27.70826 6.523530 H2O - H 10.16333 27.34141 7.169260 H2O - O 9.653000 5.471670 4.712920 H2O - H 10.28811 6.164140 5.055180 H2O - H 9.410510 4.858360 5.464620 H2O - O 5.485700 4.890750 13.22084 H2O - H 5.783840 5.657390 13.78951 H2O - H 4.529880 4.686430 13.43218 H2O - O 10.62761 9.326690 4.240340 H2O - H 10.23006 10.21164 3.997790 H2O - H 11.55871 9.282520 3.878260 H2O - O 11.27054 10.78579 7.626020 H2O - H 12.11770 10.46434 7.202940 H2O - H 10.69508 11.19845 6.919940 H2O - O 2.509710 22.22251 1.128520 H2O - H 1.941310 21.61774 1.686350 H2O - H 2.687430 23.06145 1.642920 H2O - O 5.702280 17.02560 3.012750 H2O - H 5.785170 17.55863 2.170720 H2O - H 6.592830 16.62523 3.228700 H2O - O 12.05244 22.54306 3.933360 H2O - H 11.72914 21.70023 4.363610 H2O - H 11.26148 23.10852 3.699620 H2O - O 14.42392 6.635200 4.995430 H2O - H 13.72488 7.055500 5.573950 H2O - H 15.31505 7.018670 5.238000 H2O - O 6.547770 8.985450 4.740440 H2O - H 6.201710 9.652310 4.080480 H2O - H 7.285620 8.463200 4.312870 H2O - O 4.651110 14.78920 6.390790 H2O - H 4.073550 14.72751 7.204810 H2O - H 4.181370 15.34478 5.704730 H2O - O 7.671850 13.44616 3.346760 H2O - H 7.513960 14.43310 3.378780 H2O - H 7.066430 13.00219 4.007350 H2O - O 10.00497 20.39116 2.005850 H2O - H 9.403870 19.67995 1.641340 H2O - H 9.851630 20.46778 2.991050 H2O - O 6.403400 17.70666 7.119290 H2O - H 7.111980 17.00141 7.142480 H2O - H 6.840520 18.59757 6.995970 H2O - O 12.37132 20.56930 0.6112000 H2O - H 12.00851 20.13063 -0.2109500 H2O - H 11.65781 20.57915 1.311780 H2O - O 9.972390 24.52421 2.969350 H2O - H 10.87336 24.91952 2.790520 H2O - H 9.273350 25.13933 2.604690 H2O - O 12.02797 4.279300 1.448750 H2O - H 11.14810 3.838600 1.626540 H2O - H 12.76070 3.641470 1.685980 H2O - O 8.364190 9.705500 1.151710 H2O - H 7.846980 8.849770 1.166020 H2O - H 7.999040 10.31361 1.856600 H2O - O 9.668140 11.64787 3.338290 H2O - H 10.32817 12.03235 3.983690 H2O - H 8.917980 12.29843 3.219870 H2O - O 13.85630 23.23455 0.9943000 H2O - H 13.17827 22.54183 1.240080 H2O - H 13.68555 23.53247 5.5110000E-02 H2O - O 14.49926 3.029600 2.099200 H2O - H 14.65128 2.327100 1.403940 H2O - H 15.22177 3.716960 2.024980 H2O - O 11.81042 11.39349 1.277180 H2O - H 11.76518 12.39246 1.280090 H2O - H 10.89459 11.02976 1.447330 H2O - O 5.075540 4.397210 17.18931 H2O - H 4.543330 3.553860 17.26355 H2O - H 5.975990 4.246010 17.59715 H2O - O 3.671200 16.25714 14.02779 H2O - H 3.669880 15.58825 14.77116 H2O - H 4.560350 16.22840 13.57109 H2O - O 10.03196 14.75138 18.73805 H2O - H 10.22285 14.70600 19.71861 H2O - H 9.900890 15.70860 18.48006 H2O - O 11.91450 24.31630 19.12040 H2O - H 11.28583 24.04481 18.39165 H2O - H 12.77464 23.81958 19.00450 H2O - O 8.423080 2.758020 17.31238 H2O - H 8.207680 3.698250 17.57614 H2O - H 9.339700 2.738150 16.91311 H2O - O 8.265140 4.971990 15.17972 H2O - H 8.093860 4.044550 15.51216 H2O - H 7.387940 5.434970 15.05250 H2O - O 11.99937 18.06782 15.98526 H2O - H 12.16476 18.40289 16.91282 H2O - H 11.26045 17.39462 16.01366 H2O - O 9.621560 19.54695 11.00309 H2O - H 9.414360 19.83659 11.93753 H2O - H 9.243010 18.63273 10.85853 H2O - O 8.112740 25.98101 16.60405 H2O - H 7.473580 25.24752 16.37282 H2O - H 7.784330 26.83358 16.19752 H2O - O 3.256270 7.785700 19.45937 H2O - H 2.918470 8.075460 20.35488 H2O - H 3.608320 8.586130 18.97423 H2O - O 10.14058 8.108630 13.54259 H2O - H 9.268530 8.443990 13.89905 H2O - H 10.05323 7.132060 13.34593 H2O - O 9.456220 11.74714 10.62645 H2O - H 9.061310 10.89019 10.29525 H2O - H 10.15877 11.53584 11.30599 H2O - O 8.778860 16.98389 11.31267 H2O - H 9.488460 16.28272 11.24319 H2O - H 7.981130 16.68701 10.78780 H2O - O 10.25774 24.19101 16.95423 H2O - H 9.577350 24.92328 16.92503 H2O - H 10.21054 23.67412 16.09948 H2O - O 12.64295 26.22275 13.12541 H2O - H 11.83721 26.65693 13.52824 H2O - H 12.39170 25.84166 12.23566 H2O - O 2.862610 1.881160 14.48119 H2O - H 3.781470 1.596090 14.75400 H2O - H 2.236640 1.721580 15.24454 H2O - O 9.390940 2.660580 11.89613 H2O - H 9.933700 1.866400 12.16942 H2O - H 8.718470 2.371310 11.21488 H2O - O 12.41465 3.327260 13.85643 H2O - H 11.85362 4.139170 14.01783 H2O - H 11.94469 2.530920 14.23719 H2O - O 9.502430 8.794880 6.761020 H2O - H 9.689580 9.590620 7.337020 H2O - H 9.828320 8.984700 5.834860 H2O - O 12.53470 20.02073 11.00913 H2O - H 11.55923 19.83035 11.11960 H2O - H 13.03241 19.59860 11.76681 H2O - O 8.021770 23.01806 10.54297 H2O - H 7.723140 22.26396 11.12790 H2O - H 8.646630 23.60031 11.06310 H2O - O 11.70632 24.29905 6.863220 H2O - H 11.35032 25.09284 7.356330 H2O - H 12.68433 24.43237 6.702830 H2O - O 11.31495 5.392740 15.53861 H2O - H 10.33642 5.573920 15.44036 H2O - H 11.73939 6.166220 16.00935 H2O - O 11.20292 6.828050 8.388330 H2O - H 10.85692 6.040510 8.898300 H2O - H 10.94506 7.663620 8.873440 H2O - O 7.676850 6.408780 10.15735 H2O - H 7.229850 6.593550 9.282100 H2O - H 7.040690 5.907190 10.74361 H2O - O 9.642010 15.12609 6.357270 H2O - H 10.17815 15.30950 7.181230 H2O - H 8.684740 15.00084 6.617920 H2O - O 13.49546 19.71112 8.189730 H2O - H 12.65672 20.17241 7.900360 H2O - H 13.52080 19.68732 9.189130 H2O - O 11.86447 25.07996 10.94946 H2O - H 12.14093 25.80767 10.32176 H2O - H 12.44402 24.28073 10.79022 H2O - O 9.749460 21.09471 8.892290 H2O - H 9.272210 21.75500 9.472170 H2O - H 10.01929 20.31127 9.452140 H2O - O 17.30226 26.70765 5.222130 H2O - H 17.97491 27.30125 5.663920 H2O - H 16.92103 26.08773 5.907960 H2O - O 14.10124 3.324770 7.510440 H2O - H 13.48620 2.695060 7.984980 H2O - H 13.73017 3.512280 6.600970 H2O - O 14.06307 3.967280 4.766430 H2O - H 14.28007 4.908020 5.027040 H2O - H 14.35992 3.818430 3.823170 H2O - O 9.643720 4.610430 8.872270 H2O - H 9.718950 4.114920 9.737610 H2O - H 9.033130 5.391800 9.001330 H2O - O 13.28224 5.976890 11.51302 H2O - H 13.60253 5.777990 10.58682 H2O - H 13.87703 5.508470 12.16634 H2O - O 7.929730 12.12589 8.114500 H2O - H 7.500870 11.23396 7.971210 H2O - H 8.539830 12.06600 8.904560 H2O - O 7.882910 18.99181 4.300040 H2O - H 8.020310 18.18722 3.722330 H2O - H 8.740210 19.19944 4.771150 H2O - O 14.55466 21.79365 4.482670 H2O - H 13.63603 22.12401 4.265910 H2O - H 15.06285 22.52851 4.931810 H2O - O 12.57060 25.46545 2.516140 H2O - H 13.06515 24.64665 2.224600 H2O - H 13.15392 26.26373 2.366200 H2O - O 9.067930 27.03433 2.008250 H2O - H 8.406080 27.48771 1.411260 H2O - H 8.775240 27.14821 2.957660 H2O - O 8.636500 7.409060 3.428290 H2O - H 8.989080 6.524800 3.734520 H2O - H 9.381190 8.076180 3.447600 H2O - O 14.04760 6.052580 1.857990 H2O - H 13.93353 6.343380 2.807950 H2O - H 13.24267 5.526200 1.584110 H2O - O 14.45974 24.84550 6.511510 H2O - H 15.26484 24.40836 6.110600 H2O - H 14.59185 24.91745 7.500130 H2O - O 10.95354 8.730060 16.45951 H2O - H 10.57314 8.324330 15.62844 H2O - H 10.32092 9.428020 16.79511 H2O - O 10.72004 26.29020 20.55115 H2O - H 10.67620 26.09336 21.53061 H2O - H 11.20653 25.54504 20.09500 H2O - O 10.81793 2.669180 19.95040 H2O - H 10.73226 1.918160 19.29570 H2O - H 11.05814 3.503030 19.45341 H2O - O 8.147260 10.18372 16.81129 H2O - H 8.247780 11.14394 17.07182 H2O - H 7.180950 9.933630 16.87210 H2O - O 12.19218 19.24320 18.56224 H2O - H 11.53054 18.80488 19.17060 H2O - H 12.93829 19.61598 19.11393 H2O - O 14.61074 20.51251 19.66960 H2O - H 14.85045 20.73315 20.61504 H2O - H 14.61276 21.35588 19.13228 H2O - O 14.34032 4.693160 17.66285 H2O - H 13.73068 5.484530 17.61732 H2O - H 15.10890 4.843300 17.04097 H2O - O 9.915020 8.154300 19.16747 H2O - H 9.100490 8.415810 19.68532 H2O - H 9.636370 7.879650 18.24719 H2O - O 9.774400 12.48505 17.11636 H2O - H 10.17692 11.71302 17.60824 H2O - H 9.923000 13.31824 17.64901 H2O - O 12.91914 23.59513 14.72001 H2O - H 13.03310 24.46889 15.19284 H2O - H 13.59793 23.53477 13.98816 H2O - O 14.05638 21.69700 17.20322 H2O - H 13.72484 22.09667 16.34862 H2O - H 13.76343 20.74185 17.24630 H2O - O 9.939690 5.126210 13.02475 H2O - H 9.121000 5.159310 13.59802 H2O - H 9.915270 4.289620 12.47746 H2O - O 14.60719 10.36046 15.98814 H2O - H 14.66337 10.26519 14.99428 H2O - H 14.52303 9.450420 16.39404 H2O - O 12.25554 6.718530 18.14828 H2O - H 11.78176 6.172210 18.83898 H2O - H 11.84387 7.629460 18.12105 H2O - O 12.30967 14.67343 12.80966 H2O - H 12.91065 15.27554 13.33529 H2O - H 11.98835 13.93873 13.40713 H2O - O 12.02407 19.38388 13.74690 H2O - H 12.96640 19.30163 13.42246 H2O - H 11.93964 18.89648 14.61599 H2O - O 13.21378 25.80410 16.36190 H2O - H 12.28948 25.98401 16.02528 H2O - H 13.15817 25.52603 17.32084 H2O - O 14.11338 5.671620 9.076670 H2O - H 13.15452 5.856710 8.861440 H2O - H 14.35581 4.771110 8.715690 H2O - O 15.12247 11.96945 9.472120 H2O - H 14.37620 11.30471 9.506850 H2O - H 15.27230 12.33282 10.39164 H2O - O 11.78725 8.377390 11.49910 H2O - H 12.31606 7.530250 11.44692 H2O - H 11.04506 8.252950 12.15763 H2O - O 14.49854 18.75887 12.50537 H2O - H 15.27182 19.02771 11.93113 H2O - H 14.16674 17.86618 12.20038 H2O - O 11.95634 2.111640 9.682100 H2O - H 12.78587 1.851710 10.17640 H2O - H 11.36888 1.307120 9.594640 H2O - O 11.57566 11.46253 12.48103 H2O - H 10.99091 11.75990 13.23578 H2O - H 11.87885 10.52635 12.65890 H2O - O 15.23796 19.59026 6.135300 H2O - H 14.84045 20.37915 5.666620 H2O - H 14.60538 19.28760 6.848200 H2O - O 5.757740 9.986280 7.674090 H2O - H 6.101380 9.257220 7.082160 H2O - H 5.229750 9.575040 8.417120 H2O - O 12.50724 18.33702 4.343170 H2O - H 13.27739 18.29125 3.706950 H2O - H 12.77554 17.90509 5.204240 H2O - O 13.07205 9.967120 3.401470 H2O - H 14.02180 9.798520 3.137750 H2O - H 12.61851 10.46985 2.665560 H2O - O 14.39708 16.29725 3.358510 H2O - H 14.63044 15.75924 4.168500 H2O - H 15.02492 16.05393 2.619170 H2O - O 13.03544 16.43927 6.431530 H2O - H 13.71405 15.82454 6.029550 H2O - H 13.33642 16.69335 7.350690 H2O - O 14.82717 20.14361 1.485660 H2O - H 13.90953 20.39774 1.180090 H2O - H 15.04018 20.65155 2.320300 H2O - O 7.078620 7.356300 7.604840 H2O - H 6.913390 6.570340 7.009060 H2O - H 7.916460 7.814310 7.307780 H2O - O 13.84960 0.8620100 0.7448300 H2O - H 13.07534 0.2299100 0.7134500 H2O - H 14.66115 0.3614900 1.046280 H2O - O 7.914280 11.67588 20.22541 H2O - H 8.504190 11.73144 19.41985 H2O - H 8.092100 12.46801 20.80928 H2O - O 14.73238 23.46525 19.08042 H2O - H 15.61206 23.93152 19.17396 H2O - H 14.72458 22.96418 18.21504 H2O - O 13.28448 1.992000 17.73431 H2O - H 13.90588 2.623750 17.27089 H2O - H 13.39417 2.100120 18.72238 H2O - O 13.87081 12.09416 17.85707 H2O - H 14.00026 11.26822 17.30838 H2O - H 14.08988 11.88461 18.81001 H2O - O 14.15116 15.08792 20.03186 H2O - H 13.48663 15.38968 20.71548 H2O - H 14.99501 14.82341 20.49872 H2O - O 14.90410 4.201680 13.42186 H2O - H 15.59020 3.812510 14.03652 H2O - H 14.02318 3.765840 13.60627 H2O - O 12.93732 9.910390 9.585180 H2O - H 12.44808 9.269490 10.17669 H2O - H 12.30779 10.24548 8.884170 H2O - O 10.99358 15.46613 16.23345 H2O - H 11.95904 15.46339 16.49401 H2O - H 10.49470 14.84889 16.84182 H2O - O 13.75569 16.28510 14.57265 H2O - H 13.32856 17.16100 14.79707 H2O - H 14.06576 15.85243 15.41921 H2O - O 14.20897 0.9975000 11.35649 H2O - H 14.95999 1.652510 11.43965 H2O - H 14.15059 0.4663800 12.20177 H2O - O 10.79712 5.586450 20.28760 H2O - H 10.45227 6.522150 20.21314 H2O - H 11.45456 5.545090 21.03996 H2O - O 10.82824 12.76320 5.629860 H2O - H 11.79170 12.95401 5.441900 H2O - H 10.39126 13.60283 5.952450 H2O - O 14.70648 16.46954 8.757400 H2O - H 15.33312 17.24881 8.764590 H2O - H 15.16172 15.69503 8.318200 H2O - O 13.34240 22.62129 10.91371 H2O - H 12.99507 21.68914 11.01591 H2O - H 14.20462 22.58942 10.40817 H2O - O 14.82644 12.70648 12.31423 H2O - H 13.91492 13.11431 12.26123 H2O - H 14.78235 11.89560 12.89777 H2O - O 11.98690 7.302360 5.834600 H2O - H 11.99527 7.141180 6.821490 H2O - H 11.45872 8.130880 5.648680 H2O - O 10.18404 14.55275 11.10434 H2O - H 11.04816 14.62352 11.60263 H2O - H 10.10877 13.63241 10.72053 H2O - O 15.16729 8.231580 8.650360 H2O - H 14.50483 8.833480 9.096300 H2O - H 14.80279 7.300400 8.644920 H2O - O 13.89158 13.08626 5.167330 H2O - H 14.29835 12.86268 4.281580 H2O - H 13.66514 12.23520 5.641060 H2O - O 14.98857 9.924450 20.32090 H2O - H 14.39074 10.56881 20.79777 H2O - H 15.89126 10.34149 20.21499 H2O - O 14.77072 3.822060 20.34157 H2O - H 14.82663 4.189270 19.41311 H2O - H 13.84476 3.968150 20.68979 H2O - O 10.83544 10.76469 18.98780 H2O - H 10.98169 9.781680 18.87687 H2O - H 11.13551 11.03302 19.90320 H2O - O 13.43448 14.74473 17.36658 H2O - H 13.34177 13.75272 17.28092 H2O - H 13.63024 14.96800 18.32148 H2O - O 13.66883 10.25090 6.113090 H2O - H 13.47905 10.06814 5.148420 H2O - H 14.61972 10.00819 6.305210 H2O - O 14.78964 7.947530 16.98290 H2O - H 14.95231 7.549180 16.08021 H2O - H 14.05780 7.435790 17.43294 H2O - O 13.86711 16.40719 11.37944 H2O - H 14.04062 16.16698 10.42435 H2O - H 13.24640 15.72947 11.77367 H2O - O 1.404250 20.28487 4.365610 H2O - H 1.840490 20.08678 3.487850 H2O - H 0.6170900 20.88065 4.206140 H2O - O 2.414670 19.83861 11.79101 H2O - H 1.875260 20.25434 11.05876 H2O - H 2.981860 20.54556 12.21353 H2O - O 0.6758200 7.218250 2.938310 H2O - H 1.592530 7.593550 2.801220 H2O - H 3.1169999E-02 7.975280 3.044730 H2O - O 2.010780 26.43851 6.394520 H2O - H 3.005640 26.39740 6.302040 H2O - H 1.612720 25.63999 5.942940 H2O - O 1.556200 12.22818 18.87057 H2O - H 1.593000 12.30513 19.86692 H2O - H 0.6722200 11.83957 18.61062 H2O - O 2.584210 17.27518 17.78443 H2O - H 3.389290 17.47464 17.22581 H2O - H 1.763770 17.47637 17.24926 H2O - O 4.877250 23.94041 19.10965 H2O - H 5.577270 23.36683 18.68422 H2O - H 5.326580 24.61350 19.69706 H2O - O 1.530680 23.78872 14.63560 H2O - H 1.744420 22.85076 14.90865 H2O - H 2.219920 24.40117 15.02272 H2O - O 2.649980 23.92796 17.68246 H2O - H 3.444760 23.90565 18.28895 H2O - H 2.918330 24.34958 16.81631 H2O - O 5.910790 19.78716 10.66219 H2O - H 6.073680 20.06356 9.715050 H2O - H 5.162430 19.12410 10.67937 H2O - O 3.610570 21.72216 13.45577 H2O - H 3.280330 22.44157 12.84472 H2O - H 4.609590 21.75710 13.48302 H2O - O 0.6890500 10.26768 9.438610 H2O - H 0.2315400 9.879500 10.23862 H2O - H 0.4543100 9.718890 8.636290 H2O - O 27.15938 2.935640 18.77923 H2O - H 27.90113 2.274530 18.66632 H2O - H 27.55603 3.841560 18.92746 H2O - O 26.66339 12.62769 10.20902 H2O - H 26.96504 12.34611 9.298130 H2O - H 25.89730 12.04832 10.48730 H2O - O 29.00800 14.33513 6.659270 H2O - H 29.49849 15.20017 6.764810 H2O - H 29.58306 13.70047 6.143020 H2O - O 28.19221 9.586330 6.677140 H2O - H 28.11499 8.875420 7.376160 H2O - H 28.57199 10.41045 7.097380 H2O - O 29.16381 17.86899 0.8646500 H2O - H 28.68911 17.76682 -9.5499996E-03 H2O - H 28.52204 17.66687 1.604440 H2O - O 29.39449 5.910700 4.930940 H2O - H 30.10036 5.965580 5.637160 H2O - H 29.72798 6.368680 4.106900 H2O - O 28.09117 7.780680 1.119480 H2O - H 27.91228 7.181720 1.900020 H2O - H 27.47767 7.526310 0.3718800 H2O - O 26.77852 11.63685 16.71039 H2O - H 26.69059 12.05963 15.80843 H2O - H 26.42561 10.70239 16.66315 H2O - O 27.31282 8.494350 16.93910 H2O - H 26.86894 8.459060 16.04371 H2O - H 28.04197 7.810440 16.96358 H2O - O 25.60549 11.10864 13.70990 H2O - H 24.69750 10.71383 13.85016 H2O - H 25.55254 12.09648 13.85608 H2O - O 25.95325 15.08851 11.00250 H2O - H 26.20371 14.15640 10.74087 H2O - H 25.67830 15.58976 10.18204 H2O - O 28.68450 6.829170 12.84174 H2O - H 29.36953 6.329450 13.37185 H2O - H 27.77706 6.606350 13.19798 H2O - O 27.95442 5.613950 10.38253 H2O - H 27.89548 6.329810 11.07828 H2O - H 28.73980 5.030000 10.58788 H2O - O 27.11964 1.744410 10.69938 H2O - H 27.78585 1.534710 9.983710 H2O - H 26.19949 1.654860 10.31819 H2O - O 28.00541 21.46573 3.252070 H2O - H 27.92366 21.02555 2.357890 H2O - H 28.31682 22.40676 3.119830 H2O - O 29.15155 11.02173 18.41490 H2O - H 28.31856 11.03817 17.86186 H2O - H 28.90637 10.80060 19.35883 H2O - O 28.02120 15.17309 15.31038 H2O - H 27.53940 15.67229 16.03056 H2O - H 28.97806 15.46355 15.30286 H2O - O 29.36359 22.23457 13.84564 H2O - H 28.90133 22.13163 14.72639 H2O - H 30.15971 22.82725 13.96780 H2O - O 17.19277 11.70404 16.60019 H2O - H 16.70037 12.53371 16.86326 H2O - H 16.53189 11.02720 16.27595 H2O - O 14.90515 9.765530 13.33834 H2O - H 14.55055 8.833350 13.26544 H2O - H 15.85325 9.774550 13.02049 H2O - O 17.21406 1.662220 8.913410 H2O - H 16.69062 2.157660 9.606630 H2O - H 16.80316 0.7597000 8.784500 H2O - O 15.46185 24.88477 9.163330 H2O - H 14.81640 25.38911 9.736960 H2O - H 15.73716 24.05250 9.644490 H2O - O 17.61227 24.83914 7.494210 H2O - H 18.54013 24.74586 7.855290 H2O - H 16.97726 24.93546 8.260680 H2O - O 19.81418 15.02633 5.646270 H2O - H 19.03371 15.46322 5.199050 H2O - H 20.48507 15.72965 5.881290 H2O - O 16.03594 17.70837 1.012590 H2O - H 16.99338 17.96926 1.136090 H2O - H 15.45504 18.42853 1.391950 H2O - O 16.67148 18.30869 8.052420 H2O - H 17.61335 18.20733 7.732100 H2O - H 16.18431 18.92096 7.429700 H2O - O 16.52435 14.92024 1.067590 H2O - H 17.07487 14.42982 0.3920100 H2O - H 16.56218 15.89857 0.8640100 H2O - O 14.99425 12.86114 2.195520 H2O - H 15.87305 12.48650 2.491090 H2O - H 15.11235 13.28927 1.299550 H2O - O 15.40839 6.721460 14.73885 H2O - H 16.23403 6.804370 14.18077 H2O - H 14.99863 5.824050 14.57529 H2O - O 15.45947 15.03853 5.732760 H2O - H 14.95564 14.17976 5.639710 H2O - H 15.85751 15.08001 6.649190 H2O - O 15.91137 14.20285 8.495110 H2O - H 16.87762 14.12327 8.740140 H2O - H 15.41599 13.42638 8.884590 H2O - O 16.34519 22.54292 10.42845 H2O - H 16.46352 22.79700 11.38837 H2O - H 16.91272 21.74249 10.23551 H2O - O 18.99347 25.39783 10.80392 H2O - H 19.44235 25.08829 9.965650 H2O - H 19.66863 25.41843 11.54130 H2O - O 21.29746 6.783880 10.81445 H2O - H 20.68036 7.570060 10.78111 H2O - H 21.88306 6.800320 10.00402 H2O - O 22.37079 12.15986 9.982040 H2O - H 21.79444 11.84985 9.225920 H2O - H 21.86938 12.84720 10.50754 H2O - O 19.72168 16.63660 8.812900 H2O - H 20.55219 16.78636 9.349400 H2O - H 19.78150 17.17342 7.971330 H2O - O 17.17783 19.16426 4.318740 H2O - H 16.43409 19.50905 4.891420 H2O - H 17.95584 19.78820 4.392200 H2O - O 18.79623 20.81467 11.13790 H2O - H 17.99757 20.21361 11.10830 H2O - H 18.83042 21.25994 12.03264 H2O - O 16.43298 23.65130 5.071700 H2O - H 16.12216 23.97595 4.178390 H2O - H 17.42330 23.77614 5.132320 H2O - O 14.92138 1.303700 4.762170 H2O - H 14.43842 2.069570 4.337680 H2O - H 15.87996 1.558760 4.888940 H2O - O 16.54663 4.063830 7.662810 H2O - H 15.57313 3.840710 7.612670 H2O - H 17.03602 3.282270 8.049680 H2O - O 16.72567 6.122150 0.9817300 H2O - H 16.76343 6.079090 -1.6630000E-02 H2O - H 15.78819 6.332260 1.259170 H2O - O 15.88132 9.991830 2.714690 H2O - H 16.15768 9.956960 1.754270 H2O - H 16.59491 9.564980 3.270200 H2O - O 18.26218 8.519670 3.585900 H2O - H 18.43460 9.417720 3.990580 H2O - H 19.01398 8.297110 2.965200 H2O - O 18.70324 4.718580 19.08172 H2O - H 19.21649 4.480240 18.25724 H2O - H 17.89848 5.249900 18.81702 H2O - O 21.18184 25.53912 15.61677 H2O - H 20.95857 26.49596 15.80282 H2O - H 22.02158 25.30397 16.10619 H2O - O 15.75854 18.29285 18.28117 H2O - H 15.72935 18.82851 19.12510 H2O - H 15.57999 17.33417 18.50262 H2O - O 25.55810 26.73441 14.20633 H2O - H 24.83690 26.83794 14.89128 H2O - H 25.13447 26.63612 13.30584 H2O - O 19.38157 10.45554 15.30781 H2O - H 18.68526 10.92973 15.84660 H2O - H 19.49964 9.533150 15.67559 H2O - O 18.17392 18.88937 14.50979 H2O - H 17.25254 18.74159 14.15032 H2O - H 18.18314 18.64704 15.47994 H2O - O 19.15795 23.81358 15.54533 H2O - H 19.89522 24.46545 15.36783 H2O - H 19.18017 23.10368 14.84138 H2O - O 21.06391 25.75982 12.76062 H2O - H 21.16681 25.58511 13.73985 H2O - H 21.94099 25.59252 12.31035 H2O - O 15.89467 3.081720 10.97412 H2O - H 16.68204 3.695320 10.91452 H2O - H 15.31270 3.378210 11.73136 H2O - O 20.69834 11.35181 12.90171 H2O - H 20.06156 11.18078 13.65355 H2O - H 21.62769 11.16132 13.21798 H2O - O 22.65999 19.92304 13.23944 H2O - H 23.24712 20.45513 13.84949 H2O - H 22.53538 20.43257 12.38805 H2O - O 24.17492 23.72232 9.066330 H2O - H 24.22315 23.37232 8.130830 H2O - H 24.24516 22.95303 9.701360 H2O - O 19.36796 21.16972 4.487550 H2O - H 18.73639 21.29840 5.252120 H2O - H 19.05879 21.72817 3.717770 H2O - O 21.88192 22.28364 4.534210 H2O - H 22.00964 22.28805 3.542410 H2O - H 20.94398 22.00178 4.736270 H2O - O 17.13729 24.94726 17.46050 H2O - H 17.50693 25.84163 17.71241 H2O - H 17.67226 24.58123 16.69904 H2O - O 16.87928 9.263090 11.25132 H2O - H 17.00638 8.362060 11.66604 H2O - H 17.27762 9.253870 10.33413 H2O - O 25.06673 6.407850 13.47236 H2O - H 24.16404 6.809390 13.31766 H2O - H 25.26153 5.761170 12.73489 H2O - O 16.66534 19.39444 10.69670 H2O - H 17.09896 18.56548 11.04996 H2O - H 16.23222 19.18232 9.820670 H2O - O 22.48163 21.16706 10.92231 H2O - H 23.35992 21.63279 10.81416 H2O - H 21.79015 21.65780 10.39220 H2O - O 17.51622 16.48096 4.501390 H2O - H 17.17774 17.40426 4.682910 H2O - H 16.76226 15.83401 4.615460 H2O - O 27.45467 22.24923 7.779530 H2O - H 28.06114 21.67963 7.224770 H2O - H 27.80443 22.27383 8.716040 H2O - O 17.88089 21.36855 6.786850 H2O - H 18.48473 21.61159 7.546000 H2O - H 17.12415 22.02155 6.756290 H2O - O 19.29182 24.25661 5.177060 H2O - H 18.85808 24.43180 6.060910 H2O - H 20.22715 24.60948 5.202440 H2O - O 17.50769 11.04731 8.369930 H2O - H 16.68346 11.45416 8.763780 H2O - H 17.98607 11.74395 7.835290 H2O - O 16.27391 9.511400 6.420870 H2O - H 16.65406 8.618070 6.181210 H2O - H 16.37915 9.651890 7.405350 H2O - O 19.47491 16.19806 2.445660 H2O - H 18.58406 16.18254 2.899690 H2O - H 19.84209 15.26811 2.426360 H2O - O 23.49008 16.47212 3.223550 H2O - H 23.58632 15.55275 3.604990 H2O - H 22.75115 16.94396 3.704550 H2O - O 21.46026 22.44150 1.782830 H2O - H 20.69136 23.03669 2.016360 H2O - H 21.16578 21.79838 1.075950 H2O - O 19.95053 21.71919 8.557060 H2O - H 19.59322 21.42775 9.444410 H2O - H 20.75134 21.16309 8.334650 H2O - O 19.66808 27.25613 1.277500 H2O - H 19.53580 27.51853 0.3216500 H2O - H 18.77283 27.10010 1.694840 H2O - O 19.23870 1.089520 6.397030 H2O - H 18.95946 1.746390 7.097420 H2O - H 19.13098 0.1648800 6.762330 H2O - O 18.37917 4.615080 3.422020 H2O - H 17.67794 5.194490 3.006610 H2O - H 18.50318 3.802290 2.852800 H2O - O 20.23591 8.830730 5.776180 H2O - H 19.76450 8.754320 6.654780 H2O - H 19.93566 8.082800 5.184190 H2O - O 20.41979 13.64373 3.194810 H2O - H 21.07644 12.89166 3.251500 H2O - H 20.37673 14.10051 4.083340 H2O - O 19.39713 6.770690 1.301060 H2O - H 19.33257 6.373780 0.3854800 H2O - H 18.48609 6.777750 1.713320 H2O - O 20.50793 18.55653 1.682560 H2O - H 20.11969 17.64452 1.814850 H2O - H 20.95603 18.84115 2.530030 H2O - O 23.45097 2.062420 1.307410 H2O - H 23.37259 1.322820 1.975880 H2O - H 23.00059 2.876380 1.674330 H2O - O 17.41619 11.57015 19.45516 H2O - H 17.57553 11.72091 18.47952 H2O - H 17.91744 12.26299 19.97355 H2O - O 16.90205 6.946210 18.60573 H2O - H 17.20325 7.525220 19.36338 H2O - H 16.03920 7.305350 18.25004 H2O - O 16.86012 16.02933 14.58445 H2O - H 15.99936 16.52078 14.71699 H2O - H 16.82083 15.54167 13.71230 H2O - O 20.81390 22.86458 17.50578 H2O - H 19.94225 22.89379 17.01652 H2O - H 21.40944 22.19510 17.06179 H2O - O 19.34800 1.081820 19.89967 H2O - H 19.25764 1.653050 20.71547 H2O - H 19.87118 0.2632400 20.13679 H2O - O 16.16175 15.06967 12.10018 H2O - H 15.38408 15.69510 12.03640 H2O - H 15.85651 14.15072 11.85043 H2O - O 22.13136 20.45874 6.822000 H2O - H 22.50358 20.96526 6.044260 H2O - H 22.89061 20.10152 7.366010 H2O - O 18.52510 21.81779 13.72908 H2O - H 18.11975 20.92301 13.91632 H2O - H 17.79391 22.46029 13.49979 H2O - O 23.74766 25.74963 16.49312 H2O - H 23.47133 26.67562 16.23586 H2O - H 24.43894 25.80887 17.21328 H2O - O 17.43117 1.035990 15.67882 H2O - H 18.27679 0.5223600 15.53353 H2O - H 17.14782 0.9258300 16.63149 H2O - O 18.98176 8.695530 8.029980 H2O - H 19.00052 7.999240 8.747490 H2O - H 18.21875 9.317600 8.205610 H2O - O 19.97282 3.463000 16.80267 H2O - H 19.87193 2.854940 17.59012 H2O - H 20.93348 3.729040 16.72299 H2O - O 16.28222 14.31187 16.62481 H2O - H 16.47537 14.91749 15.85286 H2O - H 15.29247 14.27121 16.76166 H2O - O 21.98484 20.51762 16.27019 H2O - H 21.55758 19.79349 16.81156 H2O - H 22.32362 20.12306 15.41605 H2O - O 24.36064 24.00291 14.41394 H2O - H 23.97853 24.28926 13.53531 H2O - H 24.06810 24.65008 15.11792 H2O - O 16.99182 23.89866 12.62002 H2O - H 17.27178 24.54569 11.91081 H2O - H 16.28039 24.32339 13.17990 H2O - O 17.18876 6.441770 9.011330 H2O - H 16.46910 7.079930 8.737730 H2O - H 17.01916 5.559000 8.573210 H2O - O 20.09451 13.92331 12.34689 H2O - H 20.10033 12.93099 12.47048 H2O - H 20.25073 14.35857 13.23354 H2O - O 20.88988 8.626860 18.34649 H2O - H 20.19009 8.190600 17.78083 H2O - H 20.44026 9.226520 19.00850 H2O - O 17.72429 16.94108 10.90030 H2O - H 18.49310 16.79504 10.27772 H2O - H 17.50628 16.07518 11.35049 H2O - O 24.49910 19.71039 8.293370 H2O - H 25.08645 19.54830 9.086300 H2O - H 24.96894 20.33256 7.667150 H2O - O 25.15812 22.01772 10.96406 H2O - H 25.60474 22.73414 11.50004 H2O - H 25.64465 21.15637 11.11026 H2O - O 21.23215 19.02408 4.379860 H2O - H 22.09204 19.52458 4.279420 H2O - H 20.47244 19.65812 4.235500 H2O - O 23.43946 25.06600 11.79850 H2O - H 23.37341 24.52503 10.96006 H2O - H 24.15961 25.75025 11.68366 H2O - O 24.41125 23.74122 4.797570 H2O - H 24.49294 24.34670 4.005910 H2O - H 23.51102 23.30625 4.778020 H2O - O 26.48808 8.601620 14.30899 H2O - H 26.18745 9.343220 13.70928 H2O - H 26.04386 7.753830 14.01928 H2O - O 25.45997 4.800040 11.37053 H2O - H 26.34518 4.570330 10.96600 H2O - H 24.96639 5.402260 10.74306 H2O - O 18.78390 14.24438 9.559190 H2O - H 19.00636 15.18213 9.292470 H2O - H 19.25005 14.03554 10.41889 H2O - O 22.77913 14.53527 7.328740 H2O - H 22.80127 15.04578 8.188330 H2O - H 22.19837 15.02535 6.678700 H2O - O 23.79614 13.71817 4.367460 H2O - H 23.77165 12.80440 3.961960 H2O - H 23.54370 13.64841 5.332560 H2O - O 24.91914 22.12372 6.958270 H2O - H 24.73260 22.32108 5.995850 H2O - H 25.90911 22.11924 7.099460 H2O - O 20.29811 24.46079 8.568560 H2O - H 20.91403 24.79363 7.854510 H2O - H 20.39521 23.46806 8.639730 H2O - O 25.28922 20.97708 2.534120 H2O - H 26.14398 21.03679 3.049680 H2O - H 24.99535 21.90144 2.290810 H2O - O 21.57743 26.37631 2.860870 H2O - H 21.23405 27.04149 3.523920 H2O - H 20.92312 26.30583 2.107940 H2O - O 21.96864 4.894600 5.584370 H2O - H 21.88362 3.926410 5.349040 H2O - H 22.80037 5.256000 5.162910 H2O - O 20.23266 1.413340 4.122310 H2O - H 19.73193 1.184540 4.957130 H2O - H 20.98435 2.029660 4.357060 H2O - O 20.09308 9.559320 10.79477 H2O - H 20.02360 10.14944 11.59908 H2O - H 19.71584 10.04498 10.00621 H2O - O 18.04279 11.27578 4.861260 H2O - H 18.67609 11.74262 5.478510 H2O - H 17.28639 10.90284 5.398650 H2O - O 25.09256 18.36430 1.612270 H2O - H 24.27965 17.86987 1.920020 H2O - H 24.96198 19.33969 1.789960 H2O - O 15.92354 24.19828 2.518940 H2O - H 16.65147 23.52669 2.380840 H2O - H 15.06748 23.82187 2.164700 H2O - O 16.92044 26.55415 2.450880 H2O - H 17.25731 26.57769 3.392140 H2O - H 16.57830 25.63518 2.254820 H2O - O 25.85347 11.94476 1.988870 H2O - H 26.48213 11.19164 1.794950 H2O - H 25.76470 12.50884 1.167940 H2O - O 17.52079 6.919600 5.765810 H2O - H 18.10018 6.564480 5.032180 H2O - H 17.92115 6.661500 6.645070 H2O - O 24.17981 10.97669 3.882020 H2O - H 24.79950 11.30844 3.170740 H2O - H 24.71727 10.73778 4.690760 H2O - O 28.17402 10.44181 1.785670 H2O - H 28.62405 10.36790 2.675620 H2O - H 28.17088 9.541100 1.351270 H2O - O 24.58720 6.351620 1.585030 H2O - H 23.87083 5.686570 1.796010 H2O - H 24.17217 7.258380 1.510580 H2O - O 20.90726 9.454810 1.334580 H2O - H 20.27826 8.685540 1.222420 H2O - H 20.40723 10.22329 1.733820 H2O - O 18.91607 11.45049 2.272250 H2O - H 18.48669 11.38817 3.173220 H2O - H 19.38082 12.33281 2.198000 H2O - O 22.51311 15.29415 0.6566600 H2O - H 21.59564 15.53898 0.3431000 H2O - H 22.71450 15.80575 1.491950 H2O - O 18.69865 23.14418 19.14222 H2O - H 19.62301 23.14114 18.76072 H2O - H 18.16039 23.84561 18.67501 H2O - O 18.13042 15.64178 18.18278 H2O - H 17.47434 15.16648 17.59658 H2O - H 18.29194 16.55537 17.80958 H2O - O 18.12301 18.30657 17.07246 H2O - H 17.30705 18.63866 17.54568 H2O - H 18.92910 18.72970 17.48619 H2O - O 22.52597 4.392270 17.06784 H2O - H 23.12522 5.190800 17.01087 H2O - H 22.96775 3.698810 17.63700 H2O - O 22.40907 6.856260 19.82350 H2O - H 21.98169 7.648370 19.38771 H2O - H 22.63920 7.093830 20.76722 H2O - O 20.74747 18.76715 18.15249 H2O - H 21.09749 18.67356 19.08455 H2O - H 20.74750 17.86686 17.71722 H2O - O 25.03517 19.56343 16.23719 H2O - H 24.69413 20.22586 15.57019 H2O - H 25.82985 19.95466 16.70133 H2O - O 22.87397 24.39168 19.06626 H2O - H 22.13614 23.94443 18.56071 H2O - H 23.23113 25.14515 18.51425 H2O - O 24.02122 0.9272800 15.47840 H2O - H 23.12412 0.8565300 15.04227 H2O - H 23.99464 1.667770 16.14994 H2O - O 18.77825 7.817330 16.40217 H2O - H 18.05263 7.546550 17.03474 H2O - H 18.93691 7.070510 15.75635 H2O - O 19.11757 13.68762 19.88807 H2O - H 20.05798 13.54897 19.57757 H2O - H 18.70303 14.41601 19.34254 H2O - O 19.60546 15.83114 14.69876 H2O - H 18.60710 15.82727 14.75596 H2O - H 19.89089 16.58929 14.11246 H2O - O 24.31650 17.95000 12.42613 H2O - H 23.81938 17.13154 12.13802 H2O - H 23.66270 18.60886 12.79822 H2O - O 25.27561 26.91099 11.53565 H2O - H 26.15366 27.38007 11.44083 H2O - H 24.67989 27.18848 10.78191 H2O - O 19.05872 5.323210 14.97176 H2O - H 19.36738 4.627660 15.62055 H2O - H 19.44863 5.120480 14.07350 H2O - O 20.54433 4.736780 12.37587 H2O - H 21.16978 4.682880 13.15428 H2O - H 20.95686 5.314380 11.67146 H2O - O 22.35612 4.560870 14.34445 H2O - H 22.27408 4.520530 15.34027 H2O - H 23.19552 4.090710 14.07177 H2O - O 17.30487 6.828510 12.81210 H2O - H 17.09096 6.065370 12.20230 H2O - H 18.29300 6.981700 12.80089 H2O - O 21.59228 17.11709 10.92272 H2O - H 21.95578 16.34996 11.45129 H2O - H 21.19026 17.78046 11.55384 H2O - O 24.35821 21.36442 14.35149 H2O - H 25.25884 21.21931 13.94184 H2O - H 24.18255 22.34759 14.40168 H2O - O 27.09757 17.86775 13.35740 H2O - H 26.16906 17.50011 13.40956 H2O - H 27.40847 17.82216 12.40805 H2O - O 25.37463 25.58162 7.458170 H2O - H 25.24348 24.79837 6.850450 H2O - H 25.28841 25.27177 8.405040 H2O - O 18.04569 4.877900 11.03406 H2O - H 18.98988 4.748140 11.33683 H2O - H 18.01277 5.658150 10.40946 H2O - O 16.88407 3.699100 15.14690 H2O - H 17.39625 2.891450 15.43909 H2O - H 17.53265 4.419460 14.90109 H2O - O 22.99850 10.23526 13.98398 H2O - H 22.93385 9.289020 13.66706 H2O - H 22.73099 10.27073 14.94689 H2O - O 22.69280 7.662960 13.14183 H2O - H 22.65639 7.711790 12.14368 H2O - H 21.92639 7.107610 13.46465 H2O - O 20.47607 18.10111 13.24855 H2O - H 19.61801 18.56231 13.47445 H2O - H 21.19977 18.78718 13.17387 H2O - O 19.52550 18.90272 6.985960 H2O - H 20.41835 18.93914 6.537080 H2O - H 19.08728 19.79775 6.903030 H2O - O 28.55319 22.61513 10.34912 H2O - H 28.09964 23.14046 11.06907 H2O - H 28.93799 21.78435 10.75128 H2O - O 23.67226 26.80175 5.704130 H2O - H 23.98682 26.40930 6.568450 H2O - H 24.38204 26.66695 5.012720 H2O - O 23.86156 24.47207 2.295450 H2O - H 23.01760 24.98454 2.453890 H2O - H 23.85810 24.12964 1.355910 H2O - O 24.36521 1.356760 9.896300 H2O - H 23.64335 2.005830 10.13635 H2O - H 24.51280 1.391240 8.907850 H2O - O 25.93295 1.989040 7.824360 H2O - H 25.69057 2.714040 7.179670 H2O - H 26.91382 1.808610 7.751280 H2O - O 21.90505 2.635420 10.60089 H2O - H 21.16908 1.969940 10.47646 H2O - H 21.58282 3.361130 11.20877 H2O - O 24.57811 10.88773 10.87656 H2O - H 23.63649 11.16424 10.68451 H2O - H 24.77846 11.07542 11.83814 H2O - O 27.21765 7.563780 8.223980 H2O - H 27.27305 6.922280 8.989100 H2O - H 26.49673 8.230040 8.414690 H2O - O 18.93408 12.89426 7.084620 H2O - H 19.09529 13.59580 6.390460 H2O - H 19.08432 13.29558 7.988150 H2O - O 21.54797 25.27694 6.236710 H2O - H 22.20593 25.99119 5.998070 H2O - H 21.94348 24.38687 6.010130 H2O - O 29.28139 24.15981 6.724440 H2O - H 28.97678 25.10453 6.845760 H2O - H 28.59003 23.54741 7.107850 H2O - O 23.19172 8.847850 7.057090 H2O - H 22.29105 9.180560 6.777600 H2O - H 23.89026 9.456010 6.680030 H2O - O 25.27023 10.29253 6.244300 H2O - H 25.18497 11.14927 6.752950 H2O - H 26.21657 9.975200 6.305490 H2O - O 28.70127 14.48899 12.74791 H2O - H 28.12388 14.80213 13.50194 H2O - H 28.11706 14.26076 11.96906 H2O - O 21.34563 11.12426 7.331580 H2O - H 21.61661 11.20255 6.372180 H2O - H 20.40501 10.78739 7.373450 H2O - O 21.71273 16.92460 6.035190 H2O - H 21.59045 17.64461 5.352090 H2O - H 22.28865 17.27619 6.773230 H2O - O 24.24885 19.85392 4.730090 H2O - H 24.83801 19.09050 4.994820 H2O - H 24.48837 20.13785 3.801640 H2O - O 28.95101 20.54769 5.995780 H2O - H 29.41500 19.67382 5.850670 H2O - H 28.67348 20.91553 5.108270 H2O - O 28.06436 3.826480 3.832340 H2O - H 27.64909 4.400870 3.126920 H2O - H 28.58188 4.409830 4.458350 H2O - O 20.47151 6.380370 3.904610 H2O - H 21.03986 5.919250 4.586050 H2O - H 19.69727 5.789200 3.678620 H2O - O 21.54042 10.92776 4.561310 H2O - H 22.23832 10.82902 3.851960 H2O - H 21.20078 10.01977 4.806670 H2O - O 26.40279 14.58197 3.709370 H2O - H 25.51914 14.19485 3.972600 H2O - H 26.78017 14.04020 2.958320 H2O - O 18.69412 23.10195 2.694350 H2O - H 19.01046 23.47188 3.567900 H2O - H 18.38258 23.85818 2.118960 H2O - O 22.35395 4.524340 1.705290 H2O - H 21.87192 4.718340 2.559690 H2O - H 21.92114 5.042120 0.9673300 H2O - O 26.77370 1.257820 3.152380 H2O - H 27.64846 1.737810 3.218660 H2O - H 26.29922 1.566670 2.328070 H2O - O 22.59968 12.60260 1.466920 H2O - H 23.10189 13.43410 1.229470 H2O - H 22.24411 12.19114 0.6277100 H2O - O 20.80901 16.29600 17.10199 H2O - H 20.59641 15.45433 17.59838 H2O - H 20.37041 16.25911 16.20406 H2O - O 24.99458 19.74739 19.29880 H2O - H 24.88509 19.62775 18.31203 H2O - H 24.13197 20.08002 19.67993 H2O - O 25.26239 26.07878 18.67300 H2O - H 25.21310 25.81410 19.63608 H2O - H 26.01253 26.72971 18.55653 H2O - O 24.21563 11.84912 18.32632 H2O - H 24.69950 11.06874 18.72240 H2O - H 24.57003 12.68920 18.73701 H2O - O 24.27149 2.499260 18.51446 H2O - H 25.21159 2.830840 18.43521 H2O - H 24.04761 2.396250 19.48361 H2O - O 23.75900 6.950570 17.37225 H2O - H 23.27815 7.326860 18.16421 H2O - H 23.72452 7.617950 16.62834 H2O - O 22.82943 9.885440 16.84552 H2O - H 22.07549 9.536240 17.40197 H2O - H 23.45930 10.38870 17.43713 H2O - O 22.91121 17.57086 8.314330 H2O - H 22.57514 17.44222 9.247340 H2O - H 23.44755 18.41413 8.279280 H2O - O 23.97536 17.27565 17.16628 H2O - H 23.02051 17.25504 17.46266 H2O - H 24.23332 18.22343 16.97873 H2O - O 26.50871 23.36208 12.94957 H2O - H 27.35374 23.01408 13.35556 H2O - H 25.96910 23.80833 13.66350 H2O - O 27.57696 25.57591 15.65553 H2O - H 26.79037 25.92491 15.14615 H2O - H 28.36097 26.17271 15.48476 H2O - O 19.75366 1.022620 11.44242 H2O - H 19.95069 7.3610000E-02 11.68853 H2O - H 18.93191 1.043030 10.87295 H2O - O 26.42283 2.848420 15.99859 H2O - H 25.98874 3.749140 15.98205 H2O - H 26.71626 2.650150 16.93378 H2O - O 25.64214 5.791760 19.50221 H2O - H 25.35698 5.718240 20.45787 H2O - H 24.94881 6.307220 18.99863 H2O - O 21.53663 13.40135 18.71873 H2O - H 22.26111 13.21018 19.38098 H2O - H 21.91199 13.30998 17.79636 H2O - O 21.91396 14.21920 14.59023 H2O - H 21.67469 13.40121 15.11334 H2O - H 21.28814 14.95700 14.84322 H2O - O 25.86607 19.20623 10.70277 H2O - H 26.55703 18.53931 10.42385 H2O - H 25.27325 18.78655 11.39011 H2O - O 29.50869 20.56922 11.84623 H2O - H 29.63146 19.60705 12.08945 H2O - H 29.47136 21.11082 12.68603 H2O - O 27.92558 26.58949 7.141930 H2O - H 27.00916 26.19622 7.067710 H2O - H 28.20741 26.92009 6.241220 H2O - O 21.98059 0.9954900 13.42968 H2O - H 21.41720 0.6901400 12.66199 H2O - H 22.62954 1.680940 13.09949 H2O - O 22.59856 6.371830 8.004190 H2O - H 22.46026 5.696590 7.279670 H2O - H 22.76979 7.263170 7.584430 H2O - O 29.46852 8.941810 11.17888 H2O - H 28.86862 9.687680 11.46833 H2O - H 29.31339 8.154510 11.77562 H2O - O 21.36092 12.23037 16.15152 H2O - H 21.98745 11.62771 16.64576 H2O - H 20.55691 11.70284 15.87714 H2O - O 25.93491 13.55270 14.82869 H2O - H 25.16715 14.02717 15.25929 H2O - H 26.68548 14.20185 14.70520 H2O - O 25.38289 16.29059 8.720270 H2O - H 24.69320 16.99847 8.567810 H2O - H 25.75394 16.00755 7.835850 H2O - O 26.65325 20.47387 13.43937 H2O - H 26.71754 19.49750 13.64570 H2O - H 27.12602 20.65184 12.57635 H2O - O 28.76678 2.322660 12.90193 H2O - H 28.56530 1.547380 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-3.898430 27.39565 H2O - O 2.248020 -16.28751 28.57084 H2O - H 3.146840 -15.93783 28.83512 H2O - H 1.876580 -16.82444 29.32830 H2O - O 8.102230 -26.21163 30.80140 H2O - H 7.205700 -25.92874 31.14229 H2O - H 8.038770 -27.15436 30.47393 H2O - O 2.410650 -9.222250 23.02537 H2O - H 2.957350 -10.04925 23.15652 H2O - H 2.561720 -8.880830 22.09768 H2O - O 4.320910 -8.493400 28.47448 H2O - H 4.706700 -9.330660 28.86198 H2O - H 4.593000 -8.428470 27.51440 H2O - O 4.457610 -5.809620 25.95299 H2O - H 5.260760 -5.439910 25.48581 H2O - H 4.344660 -6.767470 25.68885 H2O - O 8.590430 -26.68846 25.29325 H2O - H 8.130080 -26.04466 24.68203 H2O - H 9.560610 -26.72195 25.05316 H2O - O 4.476930 -26.72944 29.01094 H2O - H 4.548410 -27.69519 28.76152 H2O - H 3.673670 -26.60658 29.59376 H2O - O 2.232750 -23.17329 29.30286 H2O - H 2.187880 -24.03177 28.79197 H2O - H 2.751000 -22.50693 28.76678 H2O - O 1.833060 -21.79408 26.67910 H2O - H 2.359930 -22.56300 26.31692 H2O - H 2.333540 -20.94759 26.49751 H2O - O 2.224840 -15.53264 22.78213 H2O - H 2.959200 -15.35183 22.12790 H2O - H 2.037740 -14.69480 23.29498 H2O - O 7.019890 -2.863740 26.18620 H2O - H 6.937660 -2.585610 27.14322 H2O - H 7.973910 -3.099160 26.00072 H2O - O 4.715600 -1.503040 22.20046 H2O - H 4.744290 -1.771640 23.16328 H2O - H 5.138190 -0.6017100 22.10547 H2O - O 6.211650 -26.95596 21.99837 H2O - H 5.649540 -26.83056 21.18087 H2O - H 5.673180 -27.44103 22.68740 H2O - O 2.987190 -25.27901 23.16235 H2O - H 2.129380 -24.79359 22.99341 H2O - H 3.225310 -25.18401 24.12893 H2O - O 3.328830 -23.96106 26.29726 H2O - H 4.194070 -24.41275 26.07966 H2O - H 2.841980 -24.50953 26.97708 H2O - O 2.324820 -17.66774 25.66549 H2O - H 2.019970 -17.86293 26.59768 H2O - H 2.906750 -18.41884 25.35371 H2O - O 3.312950 -20.26136 23.38787 H2O - H 3.643100 -20.31275 24.33040 H2O - H 3.476800 -21.14108 22.94149 H2O - O 5.211570 -13.21017 38.39487 H2O - H 4.814080 -12.54534 39.02732 H2O - H 4.481310 -13.59017 37.82713 H2O - O 6.470060 -25.14948 41.22769 H2O - H 6.428900 -25.37035 40.25326 H2O - H 5.537460 -25.04692 41.57370 H2O - O 2.848770 -13.68384 36.66220 H2O - H 2.583800 -14.56729 36.27581 H2O - H 2.390720 -13.56809 37.54355 H2O - O 3.437640 -17.47544 39.39702 H2O - H 4.120450 -17.21681 40.08031 H2O - H 2.648280 -16.86792 39.48546 H2O - O 10.98000 -6.440160 35.87970 H2O - H 11.67888 -5.775680 36.14432 H2O - H 11.34844 -7.022960 35.15541 H2O - O 6.979140 -26.63646 36.72037 H2O - H 6.955410 -26.24772 35.79933 H2O - H 7.284800 -25.93061 37.35940 H2O - O 2.008500 -16.17749 35.87881 H2O - H 1.679630 -16.43474 36.78748 H2O - H 1.220450 -15.97965 35.29586 H2O - O 6.179990 -16.07565 34.94560 H2O - H 6.462610 -15.73133 35.84090 H2O - H 5.372860 -15.56708 34.64577 H2O - O 6.601690 -10.09564 40.39823 H2O - H 7.173190 -10.55107 39.71561 H2O - H 6.095580 -9.357170 39.95269 H2O - O 6.192220 -3.657400 36.95397 H2O - H 6.395030 -4.234480 37.74507 H2O - H 6.986010 -3.655160 36.34579 H2O - O 4.698190 -7.729610 38.06723 H2O - H 4.485100 -7.510530 39.01938 H2O - H 3.907270 -7.500340 37.49989 H2O - O 4.572700 -20.30025 32.82365 H2O - H 5.129090 -19.55089 32.46463 H2O - H 3.716740 -20.34061 32.30820 H2O - O 2.881240 -23.06471 39.55398 H2O - H 2.939360 -22.10187 39.81772 H2O - H 3.718980 -23.31637 39.06936 H2O - O 7.461770 -18.68093 35.10134 H2O - H 7.130030 -17.75365 34.92782 H2O - H 6.740070 -19.20009 35.55919 H2O - O 1.418150 -13.08506 34.08859 H2O - H 0.4256700 -13.19213 34.02939 H2O - H 1.624790 -12.36422 34.75017 H2O - O 5.421620 -3.005590 33.41702 H2O - H 4.467750 -2.829500 33.17386 H2O - H 5.545220 -3.990140 33.54106 H2O - O 1.257070 -1.417390 29.97345 H2O - H 1.780270 -1.629730 29.14811 H2O - H 0.5690000 -2.130060 30.11007 H2O - O 3.018960 -23.22149 34.64210 H2O - H 2.519300 -23.28514 33.77822 H2O - H 2.916110 -24.08421 35.13722 H2O - O 8.505690 -19.24817 31.36266 H2O - H 8.040040 -20.13083 31.29872 H2O - H 9.414550 -19.39184 31.75424 H2O - O 2.039630 -12.21648 31.52620 H2O - H 1.113250 -12.39853 31.19654 H2O - H 2.029660 -12.21077 32.52613 H2O - O 8.640560 -7.699660 34.74025 H2O - H 8.476770 -8.639910 35.03877 H2O - H 9.428090 -7.336830 35.23840 H2O - O 6.595600 -5.711470 38.77663 H2O - H 7.441740 -6.232750 38.88761 H2O - H 5.860390 -6.341480 38.52653 H2O - O 10.44665 -0.8766100 36.08753 H2O - H 10.47179 -7.0780002E-02 36.67915 H2O - H 9.646930 -1.426860 36.32769 H2O - O 4.483800 -20.95896 28.89581 H2O - H 4.292090 -20.76721 29.85835 H2O - H 5.404360 -21.34246 28.82162 H2O - O 1.006590 -26.57470 30.35896 H2O - H 1.108840 -26.36530 31.33143 H2O - H 1.433840 -27.45974 30.17408 H2O - O 6.060600 -12.64507 33.20412 H2O - H 6.358790 -12.22546 32.34680 H2O - H 6.849400 -12.72707 33.81327 H2O - O 3.550650 -11.74034 25.65618 H2O - H 4.296660 -11.40205 25.08257 H2O - H 3.226720 -10.99283 26.23610 H2O - O 3.925410 -10.25546 31.07011 H2O - H 3.597280 -9.718700 31.84743 H2O - H 3.425910 -11.12138 31.04369 H2O - O 4.984060 -8.644590 25.61324 H2O - H 5.973020 -8.695210 25.47396 H2O - H 4.539090 -9.295430 24.99809 H2O - O 0.6527300 -26.22439 37.57327 H2O - H -4.7690000E-02 -25.51136 37.60470 H2O - H 0.3417800 -27.00456 38.11608 H2O - O 6.979380 -25.57438 34.20042 H2O - H 7.742960 -25.09064 33.77269 H2O - H 6.158560 -25.00789 34.12724 H2O - O 3.839520 -19.70265 26.53552 H2O - H 3.838300 -20.14903 27.43037 H2O - H 4.777820 -19.44296 26.30713 H2O - O 5.995900 -8.952870 22.05199 H2O - H 5.805630 -8.004790 22.30682 H2O - H 5.837860 -9.059790 21.07036 H2O - O 6.581970 -4.301390 23.62969 H2O - H 7.528990 -4.486110 23.36697 H2O - H 6.547060 -3.426010 24.11185 H2O - O 10.55940 -7.848130 25.93081 H2O - H 10.83294 -7.364020 26.76196 H2O - H 11.13991 -8.655240 25.82313 H2O - O 6.582150 -2.889060 29.13091 H2O - H 7.325800 -3.536500 28.96416 H2O - H 6.661740 -2.541850 30.06531 H2O - O 7.153960 -24.99261 23.43752 H2O - H 7.719410 -24.36005 22.90825 H2O - H 6.709700 -25.63023 22.80817 H2O - O 9.048980 -24.00521 21.75854 H2O - H 9.855330 -24.47450 21.39860 H2O - H 9.021020 -23.07932 21.38177 H2O - O 5.609000 -24.99481 25.63014 H2O - H 6.264760 -25.50556 26.18612 H2O - H 5.964630 -24.92331 24.69825 H2O - O 5.867500 -15.63716 26.30541 H2O - H 5.219350 -14.91390 26.54374 H2O - H 5.744730 -16.40057 26.93955 H2O - O 8.609580 -9.571380 21.95335 H2O - H 7.616590 -9.454670 21.97200 H2O - H 8.942820 -9.344120 21.03831 H2O - O 5.413800 -6.281520 22.18088 H2O - H 4.435850 -6.093150 22.09073 H2O - H 5.853650 -5.496020 22.61621 H2O - O 11.61791 -6.371360 27.93643 H2O - H 10.87674 -6.453820 28.60267 H2O - H 12.09973 -5.509850 28.09661 H2O - O 9.354350 -5.219350 22.21653 H2O - H 9.650400 -4.481920 22.82361 H2O - H 9.456090 -6.090910 22.69614 H2O - O 6.408210 -22.39804 26.54052 H2O - H 5.668900 -23.07014 26.58177 H2O - H 7.051770 -22.67158 25.82567 H2O - O 5.447210 -17.44144 24.33617 H2O - H 5.066500 -16.85215 23.62356 H2O - H 5.530050 -16.91223 25.18060 H2O - O 4.409180 -23.04426 22.09879 H2O - H 4.060180 -22.94192 21.16727 H2O - H 4.007980 -23.86579 22.50392 H2O - O 5.221630 -16.03279 41.05396 H2O - H 6.206770 -15.89922 41.16194 H2O - H 4.765180 -15.14792 41.14696 H2O - O 7.018610 -15.15297 37.54729 H2O - H 7.895080 -14.78411 37.85671 H2O - H 6.284200 -14.56793 37.89135 H2O - O 10.03209 -8.564270 40.56736 H2O - H 9.502720 -8.362520 41.39141 H2O - H 9.711240 -7.974000 39.82666 H2O - O 7.602390 -22.66101 39.95370 H2O - H 7.123880 -22.37265 40.78308 H2O - H 7.712660 -21.86830 39.35416 H2O - O 7.881520 -20.47115 38.18463 H2O - H 8.006540 -19.48796 38.05152 H2O - H 7.100320 -20.77275 37.63805 H2O - O 5.352280 -18.47892 37.39148 H2O - H 4.639670 -18.74354 36.74174 H2O - H 4.917020 -18.13713 38.22438 H2O - O 1.858880 -9.790370 35.19051 H2O - H 1.784840 -9.087580 34.48297 H2O - H 2.641450 -10.37651 34.98070 H2O - O 3.545740 -26.10666 38.32150 H2O - H 2.726510 -25.53508 38.36794 H2O - H 3.373810 -26.95598 38.82060 H2O - O 5.929960 -21.41421 36.69391 H2O - H 5.327220 -20.83307 36.14712 H2O - H 5.368120 -22.01199 37.26576 H2O - O 8.517650 -13.65156 34.46882 H2O - H 8.752680 -14.49112 34.95861 H2O - H 9.108210 -13.57186 33.66577 H2O - O 7.298790 -8.709380 37.39341 H2O - H 7.455830 -9.283560 36.58989 H2O - H 6.378630 -8.321970 37.33677 H2O - O 9.019230 -6.853300 38.60568 H2O - H 9.522340 -6.313180 37.93103 H2O - H 8.406800 -7.479930 38.12373 H2O - O 9.403670 -3.569570 32.90070 H2O - H 9.093690 -2.802210 33.46200 H2O - H 10.36155 -3.421510 32.65461 H2O - O 7.658920 -1.908770 34.19107 H2O - H 6.745930 -2.190500 33.89597 H2O - H 7.604500 -1.578510 35.13339 H2O - O 6.930740 -26.22068 27.71395 H2O - H 7.766500 -25.90225 28.16128 H2O - H 6.218760 -26.33478 28.40681 H2O - O 2.406760 -20.14442 31.24159 H2O - H 2.097000 -20.37253 30.31854 H2O - H 1.609110 -20.07781 31.84102 H2O - O 6.353700 -11.78235 30.80903 H2O - H 5.524460 -11.25658 30.61952 H2O - H 6.714270 -12.13609 29.94597 H2O - O 9.814530 -16.22226 35.40123 H2O - H 8.993850 -16.75958 35.59554 H2O - H 10.04671 -15.68536 36.21231 H2O - O 15.20677 -2.477840 35.01509 H2O - H 14.35991 -2.001480 34.77862 H2O - H 15.83909 -1.822990 35.42904 H2O - O 13.03055 -1.095540 30.24281 H2O - H 12.71341 -0.8314100 29.33196 H2O - H 13.60451 -0.3627700 30.60835 H2O - O 9.730160 -25.55262 28.35141 H2O - H 9.904300 -25.12572 27.46404 H2O - H 9.606650 -24.83358 29.03532 H2O - O 11.23932 -24.65508 25.94350 H2O - H 11.61983 -25.56725 25.79129 H2O - H 11.89197 -24.11995 26.47986 H2O - O 10.62477 -25.36006 37.60538 H2O - H 10.71294 -24.76551 36.80616 H2O - H 11.51864 -25.75946 37.80905 H2O - O 5.786730 -18.57147 31.20908 H2O - H 6.726000 -18.90167 31.30260 H2O - H 5.758370 -17.60568 31.46687 H2O - O 10.83316 -12.02505 24.81823 H2O - H 11.66673 -11.48893 24.95141 H2O - H 10.54404 -12.39447 25.70137 H2O - O 11.99670 -13.64619 22.63343 H2O - H 12.95944 -13.72125 22.89325 H2O - H 11.51108 -13.13587 23.34318 H2O - O 11.17216 -12.42119 29.84699 H2O - H 11.67577 -11.56162 29.76029 H2O - H 10.59643 -12.37548 30.66335 H2O - O 8.206180 -11.37862 24.22397 H2O - H 8.169080 -10.81570 23.39829 H2O - H 9.139800 -11.71745 24.34031 H2O - O 11.08310 -0.7365700 27.80702 H2O - H 11.15782 -0.2435200 26.94024 H2O - H 10.35177 -0.3235300 28.34976 H2O - O 9.274710 -22.60980 25.89859 H2O - H 9.187620 -22.32863 26.85429 H2O - H 9.996490 -23.29860 25.83068 H2O - O 5.605310 -23.32117 33.67020 H2O - H 6.024690 -22.63761 34.26758 H2O - H 4.624750 -23.35822 33.86291 H2O - O 10.72685 -18.81274 25.22417 H2O - H 10.24613 -17.95117 25.06102 H2O - H 11.69598 -18.61675 25.37379 H2O - O 11.47548 -17.06691 28.50313 H2O - H 12.30175 -17.50858 28.15355 H2O - H 11.12870 -16.43750 27.80772 H2O - O 2.812680 -5.672880 22.32020 H2O - H 2.242130 -6.467580 22.52738 H2O - H 2.889240 -5.109000 23.14250 H2O - O 5.271220 -10.83849 23.71289 H2O - H 5.332210 -10.30233 22.87097 H2O - H 6.052710 -11.46099 23.75485 H2O - O 12.17227 -5.647630 24.90385 H2O - H 11.49596 -6.302250 25.24163 H2O - H 11.92327 -4.733810 25.22468 H2O - O 14.46102 -21.25550 25.71414 H2O - H 13.70199 -20.91921 26.27163 H2O - H 15.31841 -20.91307 26.09836 H2O - O 6.485840 -19.12297 25.97710 H2O - H 6.289410 -18.44049 25.27309 H2O - H 7.198820 -19.73734 25.63916 H2O - O 4.343590 -13.32715 27.54556 H2O - H 3.579260 -13.43608 28.18111 H2O - H 4.022080 -12.83293 26.73786 H2O - O 7.805850 -14.27848 24.18442 H2O - H 7.928680 -13.28891 24.10907 H2O - H 7.391620 -14.48438 25.07100 H2O - O 10.15798 -7.630100 23.18705 H2O - H 9.717820 -8.482090 22.90354 H2O - H 10.24180 -7.627710 24.18353 H2O - O 6.455860 -10.25713 27.95826 H2O - H 6.832530 -10.14999 27.03813 H2O - H 6.867060 -9.568960 28.55605 H2O - O 12.25654 -7.362590 21.69628 H2O - H 11.82913 -6.930680 20.90207 H2O - H 11.53807 -7.675840 22.31730 H2O - O 9.833980 -3.344230 24.33940 H2O - H 10.78942 -3.155450 24.11247 H2O - H 9.269140 -2.589620 24.00545 H2O - O 11.69271 -23.84610 22.82244 H2O - H 10.75765 -24.19756 22.77611 H2O - H 12.13823 -24.22386 23.63411 H2O - O 8.366010 -18.74142 22.27732 H2O - H 7.646260 -19.39302 22.51688 H2O - H 9.006910 -18.67490 23.04205 H2O - O 9.723340 -16.40184 24.43068 H2O - H 10.23091 -16.06060 25.22183 H2O - H 8.934070 -15.80796 24.27459 H2O - O 13.32961 -4.899990 22.19760 H2O - H 12.78420 -5.710760 22.41014 H2O - H 13.43532 -4.834760 21.20534 H2O - O 14.44139 -24.97810 23.34496 H2O - H 14.30867 -25.81786 22.81848 H2O - H 14.94688 -24.32310 22.78331 H2O - O 11.82092 -16.71573 22.39042 H2O - H 11.87922 -15.71965 22.32394 H2O - H 11.23004 -16.95237 23.16169 H2O - O 5.135960 -23.70504 38.54163 H2O - H 5.190100 -24.65941 38.24796 H2O - H 6.048600 -23.40027 38.81401 H2O - O 3.909780 -11.65302 35.14007 H2O - H 3.704030 -12.50453 35.62234 H2O - H 4.895440 -11.60542 34.97813 H2O - O 9.706370 -13.22828 39.72191 H2O - H 10.06981 -13.45251 40.62614 H2O - H 9.436360 -12.26546 39.71372 H2O - O 11.93199 -4.004260 40.13518 H2O - H 11.35061 -3.919060 39.32602 H2O - H 12.87580 -4.150620 39.83888 H2O - O 8.134310 -24.98646 38.37678 H2O - H 8.091500 -24.39139 39.17931 H2O - H 9.068550 -24.97853 38.02022 H2O - O 8.109770 -22.88285 36.41494 H2O - H 7.931410 -23.58537 37.10389 H2O - H 7.310190 -22.28580 36.35018 H2O - O 11.30201 -9.691960 36.94805 H2O - H 11.61953 -9.485150 37.87348 H2O - H 11.05017 -10.65869 36.90316 H2O - O 9.723170 -8.406950 32.01783 H2O - H 9.440420 -8.034500 32.90176 H2O - H 9.391330 -9.347420 31.94431 H2O - O 8.288280 -1.509460 37.62528 H2O - H 7.511130 -1.956830 38.06788 H2O - H 7.981990 -0.6381000 37.24198 H2O - O 3.446480 -20.53787 40.42465 H2O - H 3.331190 -20.16547 41.34553 H2O - H 3.760540 -19.80658 39.81919 H2O - O 9.789420 -19.77125 34.83549 H2O - H 8.912280 -19.29159 34.85906 H2O - H 9.641740 -20.69390 34.47924 H2O - O 9.627640 -16.11019 31.97984 H2O - H 9.051340 -16.87932 32.25610 H2O - H 10.52444 -16.20937 32.41102 H2O - O 8.633670 -10.85286 32.45767 H2O - H 9.177970 -11.66979 32.64835 H2O - H 7.957290 -11.07404 31.75510 H2O - O 9.976030 -3.654060 37.84564 H2O - H 9.604860 -2.792150 38.19110 H2O - H 9.487270 -3.902240 37.00927 H2O - O 12.81366 -1.436540 34.31300 H2O - H 11.94381 -1.196320 34.74387 H2O - H 12.63073 -1.795150 33.39761 H2O - O 3.014860 -26.07925 35.70286 H2O - H 3.316050 -26.04403 36.65577 H2O - H 2.052780 -26.35102 35.67968 H2O - O 9.620340 -25.57026 32.90129 H2O - H 9.683610 -26.24344 33.63806 H2O - H 9.032360 -25.93707 32.18036 H2O - O 12.21013 -24.84670 34.85224 H2O - H 11.95542 -24.03343 35.37543 H2O - H 11.56702 -24.95573 34.09427 H2O - O 9.531610 -19.03334 27.66873 H2O - H 9.940850 -18.27501 28.17613 H2O - H 9.904920 -19.03794 26.74103 H2O - O 12.68668 -7.961620 31.85840 H2O - H 11.76455 -8.305510 32.03566 H2O - H 13.28621 -8.249660 32.60513 H2O - O 7.795690 -5.253670 31.37897 H2O - H 7.179210 -5.494990 32.12846 H2O - H 8.446430 -4.568400 31.70600 H2O - O 11.90782 -3.452080 27.77557 H2O - H 11.65306 -2.491360 27.88559 H2O - H 12.88681 -3.504490 27.57853 H2O - O 10.93421 -22.54379 36.71413 H2O - H 10.39106 -21.92181 36.15010 H2O - H 11.54138 -22.00271 37.29600 H2O - O 11.11346 -21.55205 29.17860 H2O - H 10.31203 -22.02470 29.54507 H2O - H 11.18797 -20.65715 29.61860 H2O - O 7.449030 -21.80499 31.19954 H2O - H 7.096560 -21.59617 30.28731 H2O - H 6.678680 -22.01581 31.80130 H2O - O 10.05171 -12.69479 27.32302 H2O - H 10.61144 -12.52942 28.13503 H2O - H 9.112600 -12.88022 27.61229 H2O - O 13.52165 -8.163570 29.36228 H2O - H 12.86340 -7.656510 28.80586 H2O - H 13.31122 -8.011020 30.32792 H2O - O 12.13419 -2.806220 32.11106 H2O - H 12.37958 -2.132720 31.41379 H2O - H 12.79060 -3.559770 32.07520 H2O - O 9.737530 -6.805860 29.87913 H2O - H 9.143620 -6.098280 30.26201 H2O - H 9.882520 -7.512950 30.57123 H2O - O 15.40675 -1.205340 26.26163 H2O - H 14.69502 -0.5051500 26.31805 H2O - H 15.18951 -1.937260 26.90746 H2O - O 14.23592 -24.83182 28.47055 H2O - H 13.39579 -25.16947 28.89503 H2O - H 14.00089 -24.37079 27.61486 H2O - O 13.99401 -23.89168 25.95683 H2O - H 13.94261 -22.89356 25.92366 H2O - H 14.28286 -24.22862 25.06071 H2O - O 9.474170 -23.53212 30.31874 H2O - H 9.941480 -23.95331 31.09606 H2O - H 8.696080 -23.00416 30.65907 H2O - O 13.25735 -22.06663 32.71937 H2O - H 13.37977 -22.44449 31.80164 H2O - H 13.71826 -22.66295 33.37662 H2O - O 7.746470 -16.06456 29.43196 H2O - H 7.169210 -16.82442 29.13299 H2O - H 8.598310 -16.43457 29.80273 H2O - O 7.801860 -9.047040 25.28165 H2O - H 8.003370 -10.00936 25.09906 H2O - H 8.655930 -8.576070 25.50246 H2O - O 14.69054 -6.331870 25.15111 H2O - H 13.80945 -5.873900 25.03306 H2O - H 15.40938 -5.638370 25.19918 H2O - O 12.48182 -2.819100 23.68086 H2O - H 12.76429 -3.654020 23.20850 H2O - H 13.12698 -2.088800 23.45632 H2O - O 8.580260 -1.267020 23.19013 H2O - H 8.006980 -1.168100 22.37676 H2O - H 8.375270 -0.5185600 23.82083 H2O - O 8.535680 -20.34849 24.65536 H2O - H 8.833560 -21.23375 25.01255 H2O - H 9.336960 -19.76063 24.54417 H2O - O 13.84362 -21.93145 22.83714 H2O - H 13.92255 -21.27038 23.58331 H2O - H 12.94127 -22.36014 22.88161 H2O - O 14.38037 -3.790610 27.38452 H2O - H 15.12335 -4.151540 26.82086 H2O - H 14.70900 -3.690100 28.32361 H2O - O 11.04904 -18.96348 37.45425 H2O - H 10.37955 -19.45746 36.89948 H2O - H 10.56533 -18.30597 38.03193 H2O - O 10.45008 -1.615020 41.10875 H2O - H 10.42729 -1.831130 42.08485 H2O - H 10.88300 -2.373490 40.62162 H2O - O 11.02338 -25.31797 41.04185 H2O - H 11.61443 -25.86046 40.44489 H2O - H 11.36969 -24.38031 41.07109 H2O - O 8.038190 -17.70090 37.95890 H2O - H 8.044720 -16.70119 37.98213 H2O - H 7.126510 -18.01018 37.68837 H2O - O 12.38896 -9.107780 39.33706 H2O - H 11.55717 -9.039000 39.88787 H2O - H 13.13863 -8.666750 39.83050 H2O - O 14.78340 -7.684140 40.34225 H2O - H 14.94385 -7.659050 41.32898 H2O - H 15.12427 -6.834690 39.93947 H2O - O 14.24668 -23.04919 38.85947 H2O - H 13.69134 -22.22243 38.76970 H2O - H 15.08789 -22.93020 38.33202 H2O - O 10.05649 -19.88723 40.11720 H2O - H 9.334840 -19.99847 39.43394 H2O - H 10.08205 -20.70398 40.69363 H2O - O 9.755580 -15.32552 38.01810 H2O - H 10.01286 -16.11853 38.57031 H2O - H 9.999840 -14.49378 38.51664 H2O - O 13.29050 -4.389500 36.00024 H2O - H 13.85077 -3.626910 36.32359 H2O - H 13.17626 -4.307280 35.01020 H2O - O 14.20499 -6.361420 37.86359 H2O - H 14.00329 -5.815480 37.05041 H2O - H 13.77812 -7.259960 37.76150 H2O - O 9.868390 -23.00090 33.93255 H2O - H 9.334060 -23.10120 34.77186 H2O - H 9.964020 -23.89893 33.50313 H2O - O 15.02100 -17.58067 37.08191 H2O - H 14.93831 -17.86922 36.12802 H2O - H 14.84944 -18.36933 37.67232 H2O - O 12.32173 -20.98708 38.65188 H2O - H 11.99397 -21.18242 39.57622 H2O - H 11.82699 -20.19412 38.29628 H2O - O 12.44658 -13.99623 33.47296 H2O - H 12.92547 -13.48256 34.18487 H2O - H 12.10943 -14.85188 33.86563 H2O - O 11.95336 -8.554100 34.58905 H2O - H 12.88873 -8.787630 34.32344 H2O - H 11.72953 -9.037040 35.43561 H2O - O 13.35868 -2.086840 37.77954 H2O - H 13.08112 -1.209730 38.17152 H2O - H 12.53847 -2.618520 37.56844 H2O - O 13.69090 -22.22126 29.90435 H2O - H 12.75889 -22.26587 29.54466 H2O - H 14.16163 -23.07563 29.68421 H2O - O 15.21254 -16.26191 30.57998 H2O - H 14.34423 -16.73210 30.42201 H2O - H 15.44586 -16.33492 31.54963 H2O - O 11.74041 -19.62642 32.66607 H2O - H 12.18730 -20.51639 32.75681 H2O - H 11.07096 -19.52635 33.40216 H2O - O 14.51438 -9.220300 33.34961 H2O - H 15.30514 -8.895010 32.83108 H2O - H 14.32371 -10.16579 33.08559 H2O - O 11.92853 -25.59647 30.13555 H2O - H 12.24127 -26.50667 30.40711 H2O - H 10.98723 -25.66534 29.80508 H2O - O 12.01829 -16.97574 33.85790 H2O - H 11.21600 -16.77725 34.42087 H2O - H 12.11394 -17.96752 33.77294 H2O - O 15.16626 -8.008190 27.08713 H2O - H 14.76076 -7.257230 26.56595 H2O - H 14.58892 -8.196600 27.88160 H2O - O 5.808730 -18.02851 28.54833 H2O - H 6.219570 -18.56456 27.81087 H2O - H 5.513140 -18.65162 29.27246 H2O - O 12.37565 -9.873080 25.26874 H2O - H 13.09568 -9.980590 24.58317 H2O - H 12.73974 -10.13823 26.16157 H2O - O 13.26239 -18.05377 24.41254 H2O - H 14.20751 -18.33447 24.24535 H2O - H 12.82193 -17.86849 23.53409 H2O - O 14.31637 -11.83358 23.97113 H2O - H 14.61248 -12.68670 24.40066 H2O - H 15.03883 -11.51501 23.35748 H2O - O 13.40311 -11.41755 27.26637 H2O - H 14.01774 -12.01327 26.74932 H2O - H 13.59218 -11.52963 28.24192 H2O - O 14.81490 -7.708260 22.66992 H2O - H 13.85236 -7.641880 22.40705 H2O - H 14.95285 -7.195220 23.51713 H2O - O 7.431870 -20.75798 28.33679 H2O - H 6.938430 -21.05671 27.51992 H2O - H 8.033790 -19.99882 28.08906 H2O - O 14.03096 -27.33599 21.99163 H2O - H 13.24511 -27.73681 21.52069 H2O - H 14.86366 -27.58639 21.49775 H2O - O 7.991780 -16.27488 41.24659 H2O - H 8.115880 -17.19283 41.62337 H2O - H 8.878400 -15.93245 40.93571 H2O - O 14.68917 -4.415170 39.83643 H2O - H 15.65111 -4.266990 40.06604 H2O - H 14.63528 -5.079850 39.09125 H2O - O 13.23849 -26.12612 38.48764 H2O - H 13.78716 -25.38188 38.10676 H2O - H 13.40577 -26.17746 39.47221 H2O - O 13.43247 -16.36885 39.00965 H2O - H 13.93782 -16.84075 38.28720 H2O - H 12.61739 -16.90322 39.23347 H2O - O 13.93591 -12.47990 40.94759 H2O - H 13.37296 -13.02757 41.56657 H2O - H 14.87504 -12.82195 40.97977 H2O - O 14.74427 -23.82949 34.52961 H2O - H 15.52929 -23.89134 35.14598 H2O - H 14.06641 -24.51198 34.80296 H2O - O 12.72317 -18.22214 30.49788 H2O - H 12.27988 -18.76511 31.21109 H2O - H 12.02712 -17.67954 30.02766 H2O - O 11.07878 -12.57697 36.90914 H2O - H 11.79623 -13.19378 37.23288 H2O - H 10.31093 -12.61328 37.54874 H2O - O 13.84532 -11.85725 35.80000 H2O - H 13.48210 -10.93385 35.92418 H2O - H 13.62352 -12.40141 36.60913 H2O - O 14.65957 -27.02740 32.32829 H2O - H 15.07895 -26.12041 32.36659 H2O - H 13.83858 -27.02629 32.89923 H2O - O 11.04633 -22.13603 41.27106 H2O - H 10.22760 -22.41759 41.77148 H2O - H 11.83119 -22.17782 41.88932 H2O - O 11.05600 -15.17341 26.59648 H2O - H 11.98887 -15.03085 26.26566 H2O - H 10.69861 -14.30311 26.93537 H2O - O 14.52814 -11.65799 29.66607 H2O - H 14.98556 -10.78654 29.48902 H2O - H 15.13955 -12.40233 29.39747 H2O - O 13.64202 -5.165420 31.93706 H2O - H 13.00466 -5.935590 31.96178 H2O - H 14.46478 -5.444840 31.44210 H2O - O 14.72581 -15.51799 33.21865 H2O - H 13.81717 -15.16768 32.99137 H2O - H 14.62600 -16.41480 33.64967 H2O - O 12.10288 -20.72475 26.86358 H2O - H 11.50371 -21.00410 27.61389 H2O - H 11.53804 -20.39866 26.10554 H2O - O 10.00267 -13.42332 32.36865 H2O - H 10.99885 -13.34019 32.39525 H2O - H 9.765020 -14.33407 32.03091 H2O - O 15.25301 -19.73536 29.59037 H2O - H 14.61681 -19.06701 29.97581 H2O - H 14.79454 -20.62253 29.53806 H2O - O 13.81006 -14.80059 26.14142 H2O - H 13.96658 -15.07559 25.19280 H2O - H 14.02450 -15.57281 26.73950 H2O - O 14.97790 -17.89634 41.34367 H2O - H 14.28057 -17.53723 40.72337 H2O - H 15.76939 -17.28543 41.32575 H2O - O 14.70390 -24.33634 41.18573 H2O - H 14.71906 -23.86129 40.30590 H2O - H 14.09449 -23.84338 41.80672 H2O - O 11.02889 -17.22311 40.04742 H2O - H 10.68152 -18.15297 39.92620 H2O - H 11.48847 -17.16465 40.93363 H2O - O 13.49865 -13.64634 38.18686 H2O - H 13.40617 -14.54255 38.62075 H2O - H 13.55796 -12.94831 38.90047 H2O - O 13.80492 -17.52368 27.23814 H2O - H 13.63874 -17.60761 26.25563 H2O - H 14.71958 -17.87362 27.44048 H2O - O 14.62345 -20.02046 37.90189 H2O - H 14.80000 -20.55130 37.07301 H2O - H 13.80964 -20.38821 38.35186 H2O - O 14.15791 -11.69167 32.32569 H2O - H 14.14668 -11.70020 31.32579 H2O - H 13.72599 -12.52968 32.65915 H2O - O 1.579100 -7.934780 25.22323 H2O - H 1.897220 -8.420520 24.40907 H2O - H 0.7934400 -7.368810 24.97339 H2O - O 2.694810 -8.371110 32.91938 H2O - H 3.023690 -7.968630 32.06507 H2O - H 2.919880 -7.753700 33.67314 H2O - O 0.4136700 -20.59065 23.62735 H2O - H 1.289700 -20.18375 23.36851 H2O - H -0.3245600 -20.01737 23.27188 H2O - O 2.187830 -1.970460 27.58423 H2O - H 3.045040 -1.456920 27.54580 H2O - H 2.394550 -2.925530 27.79663 H2O - O 1.467270 -15.80517 39.72374 H2O - H 1.524610 -15.47666 40.66650 H2O - H 0.5434800 -16.15107 39.55951 H2O - O 2.362780 -11.13501 38.35623 H2O - H 3.132550 -10.95128 37.74492 H2O - H 1.765510 -10.33310 38.37095 H2O - O 4.889740 -4.290230 40.63118 H2O - H 5.728000 -4.561160 40.15798 H2O - H 5.004690 -4.458160 41.61025 H2O - O 1.438420 -4.282320 35.76207 H2O - H 1.711310 -5.050920 36.34068 H2O - H 2.146230 -3.577480 35.80899 H2O - O 2.711690 -3.788290 38.95290 H2O - H 3.480070 -3.992210 39.55955 H2O - H 3.059700 -3.665750 38.02345 H2O - O 5.835370 -8.020190 31.32625 H2O - H 6.261230 -7.624010 30.51281 H2O - H 5.127870 -8.664990 31.03697 H2O - O 3.648090 -6.279750 34.17919 H2O - H 3.395650 -5.544070 33.55067 H2O - H 4.630770 -6.227540 34.35703 H2O - O 0.7672800 -17.66708 30.52722 H2O - H 6.8619996E-02 -17.62351 31.24134 H2O - H 1.502160 -18.27241 30.83301 H2O - O 27.18766 -24.59853 39.82873 H2O - H 28.02474 -25.11837 39.99922 H2O - H 27.32101 -23.66054 40.14872 H2O - O 26.76250 -15.19799 31.12388 H2O - H 27.42151 -15.44604 30.41383 H2O - H 25.92000 -15.71586 30.97555 H2O - O 29.42770 -13.59146 27.97205 H2O - H 30.08110 -12.85707 28.15573 H2O - H 29.76501 -14.13745 27.20516 H2O - O 28.30290 -18.56382 27.80784 H2O - H 27.79274 -19.13075 28.45462 H2O - H 28.49525 -17.68101 28.23639 H2O - O 29.30189 -10.27776 22.32547 H2O - H 28.94006 -10.09156 21.41201 H2O - H 28.60737 -10.03358 23.00224 H2O - O 29.43646 -22.26578 26.13223 H2O - H 30.20255 -22.24254 26.77455 H2O - H 29.55989 -21.53743 25.45824 H2O - O 28.22043 -20.22533 21.99497 H2O - H 28.27269 -21.21708 22.11200 H2O - H 27.25815 -19.95366 21.98027 H2O - O 27.04168 -16.56524 37.74790 H2O - H 26.75204 -16.33947 36.81777 H2O - H 26.79906 -17.51653 37.93812 H2O - O 27.23380 -19.39524 37.95219 H2O - H 26.96636 -19.31941 36.99160 H2O - H 27.74062 -20.24801 38.07839 H2O - O 25.63317 -16.86842 34.62519 H2O - H 24.70287 -17.08701 34.91976 H2O - H 25.84086 -15.92645 34.88893 H2O - O 25.89285 -12.83971 32.14529 H2O - H 26.34907 -13.72294 32.03679 H2O - H 25.59148 -12.52106 31.24660 H2O - O 28.61984 -21.35611 33.80714 H2O - H 29.46506 -21.63909 34.26049 H2O - H 27.84466 -21.60615 34.38729 H2O - O 28.23541 -22.12728 31.23823 H2O - H 28.30582 -22.14413 32.23561 H2O - H 28.62956 -22.97102 30.87388 H2O - O 27.40728 -26.53424 31.76904 H2O - H 28.07543 -26.81337 31.07936 H2O - H 26.70113 -25.98103 31.32710 H2O - O 28.53170 -6.774410 24.21028 H2O - H 29.42278 -7.166190 23.98120 H2O - H 28.65115 -5.803450 24.41753 H2O - O 29.17616 -16.88820 39.34135 H2O - H 28.41670 -16.56128 38.77890 H2O - H 28.80441 -17.37380 40.13254 H2O - O 27.94529 -13.02664 36.75550 H2O - H 27.49767 -12.26137 37.21809 H2O - H 28.30539 -12.70638 35.87928 H2O - O 29.38204 -5.563570 34.95689 H2O - H 28.97961 -5.452260 35.86555 H2O - H 30.16182 -4.943220 34.87250 H2O - O 17.25498 -16.28121 37.57172 H2O - H 17.09021 -15.34141 37.87108 H2O - H 16.39215 -16.67262 37.25185 H2O - O 14.97903 -18.34721 34.43211 H2O - H 14.75184 -19.31875 34.49916 H2O - H 15.68312 -18.22934 33.73186 H2O - O 17.18865 -26.41286 30.14228 H2O - H 16.82213 -25.83421 30.87087 H2O - H 16.62733 -27.23762 30.07376 H2O - O 15.38718 -2.853410 30.09439 H2O - H 14.50503 -2.389620 30.17639 H2O - H 15.54065 -3.400100 30.91754 H2O - O 17.55256 -3.322070 28.60152 H2O - H 18.33819 -3.589250 29.15955 H2O - H 16.77798 -3.134850 29.20565 H2O - O 19.66134 -12.80576 26.66513 H2O - H 18.96648 -12.43661 26.04796 H2O - H 20.23621 -12.05405 26.98834 H2O - O 15.88787 -10.51343 22.10377 H2O - H 15.28465 -9.748510 22.32967 H2O - H 16.75905 -10.14935 21.77438 H2O - O 16.92648 -9.661780 28.77701 H2O - H 17.83348 -9.899940 28.42970 H2O - H 16.33490 -9.436250 28.00294 H2O - O 16.14866 -13.11782 21.94337 H2O - H 17.01516 -13.44509 21.56645 H2O - H 16.15743 -12.11787 21.94809 H2O - O 14.36169 -14.95704 23.10383 H2O - H 14.36168 -15.70921 22.44486 H2O - H 15.10015 -14.32466 22.86978 H2O - O 15.20922 -21.32199 35.72390 H2O - H 15.85743 -21.07509 35.00357 H2O - H 14.76600 -22.18345 35.47601 H2O - O 15.68458 -12.84554 26.62285 H2O - H 15.03418 -13.59345 26.49006 H2O - H 16.11442 -12.94882 27.51982 H2O - O 16.27820 -13.70914 29.50557 H2O - H 17.25873 -13.82310 29.66545 H2O - H 15.79133 -14.46600 29.94159 H2O - O 16.39019 -5.335790 31.35442 H2O - H 16.83003 -4.989860 32.18320 H2O - H 16.80305 -6.214320 31.11416 H2O - O 19.04336 -2.576530 31.83352 H2O - H 19.32575 -2.819570 30.90552 H2O - H 19.83079 -2.667100 32.44323 H2O - O 21.18748 -20.97132 31.88899 H2O - H 20.47700 -20.28879 31.71760 H2O - H 21.76469 -21.04561 31.07578 H2O - O 21.89556 -15.84518 31.05404 H2O - H 21.72455 -16.19506 30.13298 H2O - H 21.04560 -15.46149 31.41508 H2O - O 19.81938 -11.34531 29.89428 H2O - H 20.60218 -11.28532 30.51364 H2O - H 20.01481 -10.80480 29.07595 H2O - O 17.20353 -8.750330 25.01735 H2O - H 16.47161 -8.598880 25.68171 H2O - H 17.64996 -7.876200 24.82609 H2O - O 18.76841 -7.260560 32.21084 H2O - H 17.95646 -7.844290 32.20865 H2O - H 19.22650 -7.350420 33.09520 H2O - O 16.47612 -4.553710 25.74611 H2O - H 16.28993 -3.982760 24.94652 H2O - H 17.28769 -4.200380 26.21142 H2O - O 12.69698 -27.28056 25.38092 H2O - H 13.58016 -26.83531 25.23344 H2O - H 12.85580 -28.23902 25.61784 H2O - O 16.76638 -23.84846 28.54644 H2O - H 15.80176 -24.10346 28.47938 H2O - H 17.23260 -24.50694 29.13723 H2O - O 16.56218 -21.78427 22.29626 H2O - H 16.43577 -21.85010 21.30647 H2O - H 15.68313 -21.56307 22.71857 H2O - O 15.64796 -18.45668 23.51009 H2O - H 15.73892 -18.26442 22.53297 H2O - H 16.55975 -18.47495 23.92034 H2O - O 18.08882 -19.54684 24.63795 H2O - H 18.80005 -19.11741 25.19450 H2O - H 18.49551 -19.85375 23.77748 H2O - O 18.66039 -23.07798 40.14453 H2O - H 18.99216 -23.59694 39.35674 H2O - H 18.05283 -22.35334 39.81932 H2O - O 21.25311 -2.086800 36.22499 H2O - H 20.61573 -1.400810 36.57593 H2O - H 22.00694 -2.187150 36.87436 H2O - O 15.63039 -9.986290 38.89732 H2O - H 15.32381 -9.073360 39.16670 H2O - H 15.40822 -10.62926 39.63027 H2O - O 25.33104 -0.7707900 35.24445 H2O - H 24.58560 -0.2297600 35.63382 H2O - H 25.10384 -0.9961000 34.29703 H2O - O 19.28487 -17.61556 36.33869 H2O - H 18.65102 -16.90813 36.65137 H2O - H 19.08253 -18.46592 36.82443 H2O - O 18.11297 -9.044780 35.29243 H2O - H 17.39226 -9.654270 34.96212 H2O - H 18.22461 -9.182750 36.27655 H2O - O 19.05540 -3.880980 36.72121 H2O - H 19.88035 -3.326400 36.61209 H2O - H 18.94873 -4.460830 35.91350 H2O - O 21.29098 -1.931850 33.52554 H2O - H 21.41934 -1.764260 34.50300 H2O - H 22.11450 -2.368540 33.16342 H2O - O 15.98502 -24.73367 32.07112 H2O - H 16.83373 -24.20807 32.01262 H2O - H 15.49629 -24.46372 32.90075 H2O - O 20.48998 -16.79813 33.66588 H2O - H 19.89704 -16.81155 34.47101 H2O - H 21.35903 -17.23428 33.89940 H2O - O 22.71936 -8.123800 34.21114 H2O - H 23.44886 -7.693380 34.74271 H2O - H 22.53733 -7.563850 33.40286 H2O - O 24.13375 -4.238320 30.35683 H2O - H 24.06173 -4.845330 29.56540 H2O - H 24.58960 -4.730100 31.09868 H2O - O 19.50709 -6.778290 25.49175 H2O - H 18.81828 -6.768300 26.21662 H2O - H 19.16790 -6.242380 24.71861 H2O - O 21.99855 -5.528570 25.48140 H2O - H 22.12047 -5.639810 24.49511 H2O - H 21.10547 -5.897740 25.73854 H2O - O 17.31542 -3.027700 38.51267 H2O - H 16.90604 -2.228040 38.07340 H2O - H 17.90022 -3.494650 37.84937 H2O - O 16.44975 -18.60350 32.08472 H2O - H 16.46971 -19.60082 32.15520 H2O - H 16.63509 -18.34449 31.13680 H2O - O 25.32575 -21.63828 34.41992 H2O - H 24.48190 -21.17593 34.14764 H2O - H 25.52842 -22.35596 33.75369 H2O - O 16.69251 -8.762610 31.43296 H2O - H 17.07805 -9.682880 31.49964 H2O - H 16.39283 -8.607070 30.49168 H2O - O 22.47257 -6.848990 31.80107 H2O - H 23.25969 -6.234070 31.75299 H2O - H 21.86416 -6.653060 31.03201 H2O - O 17.73445 -11.47552 25.20696 H2O - H 17.79314 -10.47916 25.26881 H2O - H 16.87737 -11.77372 25.62706 H2O - O 27.25489 -6.183940 28.85295 H2O - H 27.99622 -6.644330 28.36462 H2O - H 27.65186 -5.574230 29.53900 H2O - O 17.85386 -6.972610 27.56837 H2O - H 18.07320 -6.416410 28.36995 H2O - H 16.90361 -7.276200 27.63804 H2O - O 18.89021 -3.176360 26.34452 H2O - H 18.34517 -2.956600 27.15361 H2O - H 19.84582 -3.281870 26.61964 H2O - O 17.95931 -16.90761 29.70322 H2O - H 17.08558 -16.54642 30.02901 H2O - H 18.33096 -16.28080 29.01840 H2O - O 16.40109 -18.55415 27.36122 H2O - H 16.80667 -19.40530 27.02797 H2O - H 16.15475 -18.67060 28.32338 H2O - O 19.23358 -12.06548 22.89261 H2O - H 18.64273 -11.67501 23.59861 H2O - H 19.56499 -12.95515 23.20674 H2O - O 23.14338 -11.55770 24.09388 H2O - H 23.34835 -12.38902 24.61050 H2O - H 22.22095 -11.25192 24.32972 H2O - O 21.49145 -5.689660 22.79302 H2O - H 20.55857 -5.422320 23.03439 H2O - H 21.48827 -6.067030 21.86697 H2O - O 19.81918 -6.501770 29.79428 H2O - H 19.54152 -6.684490 30.73743 H2O - H 20.27663 -7.313370 29.43092 H2O - O 19.33776 -0.9394100 22.28597 H2O - H 18.90530 -0.1972600 21.77392 H2O - H 18.68336 -1.292520 22.95460 H2O - O 19.08472 -27.16397 27.59298 H2O - H 18.48648 -26.66071 28.21656 H2O - H 19.63139 -27.81116 28.12429 H2O - O 18.36209 -23.55740 24.46442 H2O - H 17.72563 -23.35683 23.71965 H2O - H 18.47706 -24.54855 24.53083 H2O - O 20.28199 -19.59177 26.51262 H2O - H 19.56084 -19.81550 27.16827 H2O - H 20.25793 -20.25906 25.76821 H2O - O 20.29403 -14.70573 24.66452 H2O - H 20.77593 -15.48956 25.05615 H2O - H 20.16465 -14.01818 25.37904 H2O - O 19.15551 -21.12592 22.26396 H2O - H 19.39614 -21.43782 21.34482 H2O - H 18.19776 -21.35331 22.44010 H2O - O 20.46836 -9.546040 22.53772 H2O - H 20.22492 -10.50628 22.67438 H2O - H 21.26313 -9.331960 23.10563 H2O - O 23.52803 -26.05462 22.66627 H2O - H 23.02524 -26.85434 22.99437 H2O - H 22.94625 -25.24708 22.76339 H2O - O 17.66980 -16.62798 40.47766 H2O - H 17.44420 -16.53761 39.50764 H2O - H 18.09296 -15.77741 40.78986 H2O - O 16.94103 -21.14852 39.40900 H2O - H 17.36455 -20.69206 40.19149 H2O - H 16.22174 -20.55800 39.04306 H2O - O 16.75190 -11.60360 35.42353 H2O - H 15.80798 -11.50084 35.73731 H2O - H 16.74873 -12.08596 34.54756 H2O - O 20.81665 -5.248070 38.53493 H2O - H 20.12423 -5.096040 37.82963 H2O - H 21.42738 -5.980200 38.23327 H2O - O 19.40989 -26.48562 40.64717 H2O - H 19.51881 -25.50781 40.82612 H2O - H 19.77721 -26.99739 41.42381 H2O - O 16.31985 -13.10700 32.98840 H2O - H 15.60052 -12.49670 32.65657 H2O - H 15.92118 -14.00657 33.16681 H2O - O 21.87024 -7.559750 28.09457 H2O - H 22.11943 -7.091870 27.24664 H2O - H 22.70230 -7.909140 28.52539 H2O - O 18.52624 -6.022220 34.91095 H2O - H 18.06921 -6.886240 35.12211 H2O - H 18.02039 -5.560750 34.18214 H2O - O 23.77718 -2.213130 37.34289 H2O - H 24.05623 -1.478130 36.72490 H2O - H 24.18461 -2.049690 38.24137 H2O - O 17.56517 -26.94127 36.75801 H2O - H 17.09548 -27.61203 36.18401 H2O - H 17.28806 -27.08146 37.70856 H2O - O 18.76326 -19.43327 29.19806 H2O - H 18.32096 -20.17838 29.69724 H2O - H 18.38504 -18.56404 29.51648 H2O - O 19.98870 -24.40012 37.79138 H2O - H 19.67451 -25.34519 37.70118 H2O - H 20.98122 -24.40162 37.91346 H2O - O 16.35797 -13.60424 37.64069 H2O - H 16.53265 -13.37109 36.68407 H2O - H 15.38002 -13.77860 37.75563 H2O - O 21.99832 -7.361120 37.39898 H2O - H 21.71131 -8.120320 37.98313 H2O - H 21.75509 -7.573930 36.45264 H2O - O 24.19687 -3.906990 35.22330 H2O - H 23.86953 -3.599910 34.32968 H2O - H 23.80921 -3.313770 35.92885 H2O - O 17.36998 -4.125750 33.45202 H2O - H 17.76227 -3.380480 32.91287 H2O - H 16.61282 -3.764680 33.99639 H2O - O 17.02052 -21.73358 30.17517 H2O - H 16.34875 -21.04865 29.89307 H2O - H 17.01261 -22.48321 29.51335 H2O - O 20.13068 -14.19811 32.59294 H2O - H 20.32516 -14.90352 33.27454 H2O - H 20.32132 -13.30219 32.99417 H2O - O 20.82816 -19.34419 39.25784 H2O - H 20.02885 -19.64997 38.74053 H2O - H 20.57394 -18.54170 39.79765 H2O - O 17.83066 -11.06689 31.85738 H2O - H 18.62954 -11.11002 31.25744 H2O - H 17.70494 -11.95969 32.28994 H2O - O 24.19677 -8.263340 29.17131 H2O - H 24.72628 -8.368390 30.01308 H2O - H 24.65191 -7.591440 28.58701 H2O - O 24.99767 -6.188340 32.16421 H2O - H 25.53511 -5.867330 32.94402 H2O - H 25.33894 -7.086340 31.88647 H2O - O 21.27090 -8.839510 25.38907 H2O - H 22.21496 -8.516420 25.45518 H2O - H 20.66603 -8.048370 25.29831 H2O - O 23.53564 -3.058050 32.72506 H2O - H 23.66876 -3.457540 31.81804 H2O - H 24.06813 -2.213790 32.78574 H2O - O 24.53254 -4.382810 25.92786 H2O - H 24.70298 -3.890560 25.07426 H2O - H 23.69774 -4.923820 25.82575 H2O - O 26.54812 -19.39517 35.34454 H2O - H 26.37609 -18.59010 34.77686 H2O - H 25.93986 -20.13219 35.04986 H2O - O 25.63762 -23.20858 32.21377 H2O - H 26.42684 -23.35216 31.61669 H2O - H 24.95617 -22.66727 31.72120 H2O - O 18.80610 -13.95660 30.44092 H2O - H 19.25847 -13.11302 30.15158 H2O - H 19.20553 -14.25444 31.30796 H2O - O 22.65147 -13.17956 28.17984 H2O - H 22.36247 -12.94786 29.10871 H2O - H 22.35941 -12.45034 27.56103 H2O - O 23.74808 -13.93394 25.48132 H2O - H 23.41618 -14.78638 25.07734 H2O - H 23.38759 -13.85705 26.41091 H2O - O 24.87041 -5.969350 28.05537 H2O - H 24.69556 -5.350280 27.28974 H2O - H 25.85776 -6.027030 28.20307 H2O - O 20.23906 -3.709950 29.52221 H2O - H 20.86321 -3.456570 28.78314 H2O - H 20.32142 -4.692340 29.68989 H2O - O 25.79682 -6.730890 23.91841 H2O - H 26.73244 -7.036900 24.09442 H2O - H 25.80043 -5.738030 23.79917 H2O - O 21.70369 -1.036600 24.06783 H2O - H 21.45915 -0.5418300 24.90174 H2O - H 21.08096 -0.7602500 23.33582 H2O - O 21.83546 -23.17086 26.81251 H2O - H 22.15942 -24.10470 26.66089 H2O - H 22.50212 -22.53282 26.42718 H2O - O 20.31830 -26.17936 25.02525 H2O - H 19.82255 -26.82945 25.60111 H2O - H 21.22483 -26.02737 25.41909 H2O - O 19.87005 -18.62781 31.61697 H2O - H 20.03950 -17.87266 32.25025 H2O - H 19.26753 -18.30584 30.88669 H2O - O 17.83861 -16.59398 25.73971 H2O - H 18.41060 -16.01718 26.32292 H2O - H 17.35185 -17.25081 26.31558 H2O - O 25.00066 -9.498620 22.86960 H2O - H 24.19396 -10.01115 23.16378 H2O - H 24.92894 -8.561910 23.21227 H2O - O 15.79862 -3.715890 23.00331 H2O - H 16.21909 -3.889390 22.11274 H2O - H 14.96940 -4.269440 23.08057 H2O - O 17.29584 -1.288550 23.87232 H2O - H 17.16921 -1.325210 24.86359 H2O - H 16.74282 -2.007250 23.45083 H2O - O 26.02240 -15.86732 23.08704 H2O - H 26.82988 -15.59716 22.56265 H2O - H 25.20906 -15.49687 22.63844 H2O - O 17.18005 -21.23702 26.58417 H2O - H 17.57077 -20.80386 25.77194 H2O - H 17.38027 -22.21630 26.55397 H2O - O 24.19549 -16.75116 24.81821 H2O - H 24.92338 -16.52678 24.17026 H2O - H 24.61007 -17.00512 25.69206 H2O - O 28.04259 -17.62085 22.68785 H2O - H 27.45089 -17.59277 23.49352 H2O - H 28.32229 -18.56742 22.52729 H2O - O 24.55761 -21.61192 22.71491 H2O - H 23.79996 -22.25826 22.62425 H2O - H 24.19663 -20.68186 22.64652 H2O - O 20.59565 -18.77998 22.60462 H2O - H 19.86078 -19.45816 22.59878 H2O - H 20.18977 -17.86643 22.63084 H2O - O 18.62829 -16.80159 22.91298 H2O - H 18.17052 -16.89461 23.79718 H2O - H 19.02507 -15.88576 22.85121 H2O - O 22.81434 -12.72975 21.66678 H2O - H 22.31085 -12.19097 20.99134 H2O - H 23.05871 -12.13645 22.43377 H2O - O 18.34490 -4.854970 40.31693 H2O - H 19.20829 -5.165810 39.91953 H2O - H 17.99579 -4.093080 39.77134 H2O - O 17.98040 -12.18400 39.06034 H2O - H 17.21962 -12.53381 38.51366 H2O - H 18.51207 -11.54776 38.50129 H2O - O 18.48933 -9.502360 38.00401 H2O - H 17.53505 -9.553900 38.29845 H2O - H 19.03635 -9.125060 38.75128 H2O - O 22.62413 -23.89947 38.05110 H2O - H 22.77886 -22.95597 38.34411 H2O - H 23.27157 -24.49430 38.52754 H2O - O 22.35413 -21.23273 40.74733 H2O - H 21.65020 -20.69502 40.28327 H2O - H 22.26647 -21.09395 41.73377 H2O - O 21.12050 -9.390240 39.05530 H2O - H 21.17930 -9.319810 40.05108 H2O - H 20.98146 -10.34930 38.80855 H2O - O 25.22208 -8.323270 37.57320 H2O - H 24.70647 -7.789580 36.90289 H2O - H 26.14900 -7.953040 37.63450 H2O - O 22.82817 -3.658970 39.50928 H2O - H 22.03693 -4.200890 39.79259 H2O - H 22.89269 -3.681620 38.51162 H2O - O 23.65523 -26.70396 36.74284 H2O - H 22.85774 -26.35771 36.24875 H2O - H 24.06482 -25.95196 37.25929 H2O - O 18.76011 -20.18319 37.75488 H2O - H 18.08452 -20.58752 38.37141 H2O - H 18.77849 -20.71241 36.90659 H2O - O 18.85505 -14.20594 40.95632 H2O - H 19.79014 -14.43080 40.68239 H2O - H 18.59859 -13.33425 40.53873 H2O - O 19.55184 -12.16518 35.86662 H2O - H 18.60380 -11.85540 35.93913 H2O - H 20.07274 -11.48723 35.34792 H2O - O 24.35011 -10.03410 33.32611 H2O - H 24.09261 -10.87388 33.80409 H2O - H 23.69252 -9.317460 33.55847 H2O - O 25.07086 -0.8215000 32.46951 H2O - H 26.04267 -0.7630500 32.24111 H2O - H 24.56571 -0.1806600 31.89145 H2O - O 18.90276 -22.49683 35.84055 H2O - H 19.43179 -23.06256 36.47307 H2O - H 19.31176 -22.56371 34.93046 H2O - O 20.49624 -23.19039 33.32972 H2O - H 21.00249 -23.45532 34.15040 H2O - H 20.84750 -22.31228 33.00485 H2O - O 22.15984 -23.63882 35.32302 H2O - H 22.28851 -23.68685 36.31354 H2O - H 22.96040 -24.03703 34.87521 H2O - O 16.92038 -20.94332 33.64274 H2O - H 17.23050 -21.74591 33.13316 H2O - H 17.69698 -20.32769 33.77652 H2O - O 21.46722 -11.18847 31.89954 H2O - H 22.20726 -11.73697 32.28877 H2O - H 21.08381 -10.60926 32.61892 H2O - O 24.40717 -6.598690 35.54833 H2O - H 25.24343 -6.811000 35.04277 H2O - H 24.20226 -5.626280 35.43680 H2O - O 26.84088 -10.51247 34.35376 H2O - H 25.91993 -10.27835 34.04225 H2O - H 27.45434 -10.52294 33.56410 H2O - O 25.23222 -2.426750 28.60088 H2O - H 24.79432 -3.012940 27.91925 H2O - H 24.90582 -2.690160 29.50867 H2O - O 18.01468 -23.13465 32.13984 H2O - H 18.98452 -23.33026 32.28523 H2O - H 17.93274 -22.39002 31.47741 H2O - O 16.84494 -24.11680 36.06495 H2O - H 17.07089 -24.88971 36.65786 H2O - H 17.69228 -23.65689 35.79944 H2O - O 22.97626 -17.77593 35.06999 H2O - H 22.94956 -18.73217 34.77861 H2O - H 22.64767 -17.71785 36.01267 H2O - O 22.75399 -20.42479 34.26979 H2O - H 22.60141 -20.63009 33.30306 H2O - H 22.52454 -21.23417 34.81039 H2O - O 20.62482 -9.902380 34.39929 H2O - H 19.76333 -9.412760 34.53386 H2O - H 21.38256 -9.273170 34.57230 H2O - O 19.62995 -9.017090 28.01741 H2O - H 20.56387 -8.659610 28.01832 H2O - H 18.99591 -8.259430 27.86266 H2O - O 28.53853 -5.160100 31.22141 H2O - H 27.65814 -4.994700 31.66589 H2O - H 29.01590 -5.887450 31.71443 H2O - O 23.95839 -1.150210 26.47364 H2O - H 24.73563 -1.369220 27.06349 H2O - H 24.04025 -1.674620 25.62612 H2O - O 24.00938 -3.249230 23.29971 H2O - H 23.00991 -3.273620 23.27818 H2O - H 24.34143 -2.902880 22.42233 H2O - O 24.15349 -26.17051 31.03517 H2O - H 23.20008 -25.86892 31.04271 H2O - H 24.56949 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25.30939 -11.65246 29.69532 H2O - H 24.50398 -11.21670 29.29354 H2O - H 25.82150 -12.11240 28.96992 H2O - O 26.55505 -7.576570 34.25819 H2O - H 26.72295 -8.441650 34.73089 H2O - H 27.29080 -6.938370 34.48482 H2O - O 29.16423 -25.76135 33.51185 H2O - H 28.83411 -26.11378 34.38753 H2O - H 28.63621 -26.18437 32.77548 H2O - O 24.67843 -18.90250 30.00160 H2O - H 24.01377 -18.88541 29.25465 H2O - H 24.46421 -18.16276 30.63948 H2O - O 28.77075 -16.11582 29.15213 H2O - H 28.98726 -15.27145 28.66206 H2O - H 29.54578 -16.35597 29.73664 H2O - O 25.65937 -10.24203 26.46397 H2O - H 26.15075 -10.34577 25.59922 H2O - H 25.63331 -11.12792 26.92714 H2O - O 26.67622 -12.94694 27.38470 H2O - H 26.60491 -12.93006 26.38738 H2O - H 27.61093 -13.19833 27.63591 H2O - O 28.83665 -9.763870 29.54243 H2O - H 29.76982 -9.413790 29.46090 H2O - H 28.24518 -9.250180 28.92092 H2O - O 25.85292 -24.76405 26.47539 H2O - H 26.59173 -25.14778 25.92139 H2O - H 25.91738 -23.76644 26.45056 H2O - O 22.80699 -25.69023 26.38413 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36.47774 H2O - H 2.927570 21.05222 36.02232 H2O - O 3.893070 25.13682 36.22625 H2O - H 4.818930 24.84314 36.46402 H2O - H 3.945130 26.02357 35.76694 H2O - O 7.822920 17.39263 35.14307 H2O - H 7.220160 17.45904 34.34791 H2O - H 8.163280 16.45480 35.21098 H2O - O 6.221070 21.70051 33.10740 H2O - H 6.992880 21.41452 33.67531 H2O - H 6.096250 21.03189 32.37435 H2O - O 1.563990 9.110740 35.02085 H2O - H 1.267190 9.411290 35.92726 H2O - H 1.185990 9.733630 34.33592 H2O - O 0.9867800 6.567340 35.25156 H2O - H 1.638450 5.815410 35.15195 H2O - H 1.436800 7.420000 34.98611 H2O - O 0.7049800 9.843770 37.40614 H2O - H 1.338230 9.266150 37.92126 H2O - H 1.6770000E-02 10.20624 38.03463 H2O - O 1.935100 5.152950 32.19738 H2O - H 1.838020 4.749230 31.28766 H2O - H 2.235470 6.101550 32.09769 H2O - O 4.131590 13.33082 33.25199 H2O - H 4.617090 14.19813 33.36179 H2O - H 3.154960 13.51986 33.14965 H2O - O 6.420150 22.30790 27.78552 H2O - H 5.719570 22.27274 27.07282 H2O - H 6.389090 23.20674 28.22271 H2O - O 8.862970 23.46735 35.67712 H2O - H 9.482300 22.70523 35.48844 H2O - H 8.759780 24.01140 34.84444 H2O - O 6.634510 26.29864 31.16630 H2O - H 5.736570 26.50116 31.55706 H2O - H 7.126210 25.68999 31.78902 H2O - O 7.472570 14.80133 28.25548 H2O - H 6.582150 14.76607 27.80171 H2O - H 7.643190 13.92068 28.69745 H2O - O 4.502370 12.48752 30.26723 H2O - H 4.302400 13.20731 30.93200 H2O - H 5.361450 12.04387 30.52249 H2O - O 7.694640 19.85278 28.26156 H2O - H 8.357260 20.06440 28.98000 H2O - H 7.178090 20.68157 28.04644 H2O - O 4.773770 25.96671 27.72784 H2O - H 5.137130 25.97740 26.79626 H2O - H 5.130530 25.16226 28.20280 H2O - O 8.899250 23.89970 27.46294 H2O - H 8.727770 22.91785 27.38195 H2O - H 9.866610 24.04076 27.67347 H2O - O 2.418280 11.82401 28.47513 H2O - H 3.153970 12.07850 29.10281 H2O - H 1.587650 11.65421 29.00544 H2O - O 8.162740 1.459930 30.84984 H2O - H 7.585120 2.218010 30.54709 H2O - H 7.676830 0.6010400 30.68798 H2O - O 2.412350 18.87721 23.29134 H2O - H 1.569350 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H2O - O 5.384020 1.010530 22.09944 H2O - H 4.804050 1.607630 22.65362 H2O - H 5.766370 1.543890 21.34489 H2O - O 2.740860 3.040180 23.55027 H2O - H 1.970350 3.594040 23.23476 H2O - H 2.763730 3.061040 24.54979 H2O - O 3.140140 3.710030 26.26768 H2O - H 4.094330 3.428150 26.16733 H2O - H 2.727250 3.187180 27.01344 H2O - O 2.684210 10.52692 25.58712 H2O - H 2.950320 11.09476 26.36606 H2O - H 3.353950 9.791870 25.48151 H2O - O 3.104630 7.693680 23.42004 H2O - H 3.528550 7.662440 24.32520 H2O - H 3.678290 7.184190 22.77868 H2O - O 4.891510 14.24212 38.55280 H2O - H 4.733800 14.75983 39.39370 H2O - H 4.083510 14.32303 37.96920 H2O - O 6.387630 3.357980 41.29974 H2O - H 6.250770 2.487960 40.82611 H2O - H 5.967070 3.300670 42.20519 H2O - O 2.888720 14.35898 36.78291 H2O - H 3.015010 13.58246 36.16559 H2O - H 2.493690 14.02754 37.63970 H2O - O 3.631230 10.55174 39.12150 H2O - H 4.284060 10.84513 39.81988 H2O - H 2.800340 11.10158 39.20697 H2O - O 10.91724 21.59329 35.53335 H2O - H 11.59704 22.28635 35.77319 H2O - H 11.37157 20.85781 35.03071 H2O - O 7.171640 0.8349700 36.78369 H2O - H 6.865550 1.009240 35.84777 H2O - H 7.143810 1.693290 37.29606 H2O - O 2.083200 11.90505 35.85008 H2O - H 1.968910 11.19474 36.54464 H2O - H 1.183600 12.27428 35.61686 H2O - O 6.149880 11.62599 35.18071 H2O - H 6.611720 12.05245 35.95842 H2O - H 5.183350 11.88177 35.20112 H2O - O 6.480970 18.22601 40.11835 H2O - H 6.899000 18.22199 39.20992 H2O - H 5.952530 19.06822 40.22528 H2O - O 6.274420 24.06801 36.48509 H2O - H 6.389420 23.34177 37.16284 H2O - H 6.973710 23.96166 35.77821 H2O - O 4.958040 20.20958 38.09987 H2O - H 4.908860 20.13487 39.09586 H2O - H 4.028570 20.20618 37.73099 H2O - O 4.803460 7.557280 32.96908 H2O - H 5.029500 8.298700 32.33725 H2O - H 3.893750 7.208740 32.74335 H2O - O 2.847460 5.076890 39.51979 H2O - H 2.909090 6.021810 39.84126 H2O - H 3.390630 4.985240 38.68519 H2O - O 7.369460 9.102460 34.85083 H2O - H 6.896460 9.750120 35.44817 H2O - H 6.706270 8.709100 34.21407 H2O - O 1.347530 15.13582 33.88433 H2O - H 0.3587900 15.00425 33.81305 H2O - H 1.523680 15.99324 34.36784 H2O - O 5.781970 24.59559 33.45291 H2O - H 4.797460 24.76515 33.40824 H2O - H 5.944180 23.61433 33.34889 H2O - O 1.578840 25.66207 30.36824 H2O - H 1.686930 25.68447 29.37435 H2O - H 0.6138100 25.51220 30.58332 H2O - O 2.833610 4.529990 34.53932 H2O - H 2.273780 4.543820 33.71083 H2O - H 2.721410 3.643520 34.98831 H2O - O 8.595090 8.947430 31.55235 H2O - H 8.363150 7.995740 31.75357 H2O - H 9.571640 9.003200 31.34441 H2O - O 2.068070 16.03317 31.49143 H2O - H 1.280520 16.15298 30.88694 H2O - H 1.777800 15.52111 32.29985 H2O - O 8.621130 20.17823 34.68797 H2O - H 8.599070 19.24399 35.04393 H2O - H 9.415700 20.64943 35.07089 H2O - O 6.608160 22.38960 38.70321 H2O - H 7.584870 22.17607 38.72441 H2O - H 6.093950 21.53532 38.62707 H2O - O 10.11842 27.08054 36.16888 H2O - H 10.25053 28.04267 36.40735 H2O - H 9.528510 26.65705 36.85638 H2O - O 4.027580 6.970230 28.77281 H2O - H 3.419030 7.229250 29.52286 H2O - H 4.956560 6.875620 29.13065 H2O - O 0.9897400 1.278080 30.31023 H2O - H 0.8486100 1.284110 31.30020 H2O - H 1.214690 0.3469100 30.02328 H2O - O 5.817590 15.30901 33.43679 H2O - H 6.154560 15.58609 32.53697 H2O - H 6.574900 14.91206 33.95537 H2O - O 3.223940 16.26391 25.68647 H2O - H 3.893280 16.46728 24.97189 H2O - H 3.036290 17.10184 26.19898 H2O - O 4.002720 17.80406 31.33008 H2O - H 3.693800 18.46044 32.01836 H2O - H 3.322180 17.07547 31.25243 H2O - O 5.146330 19.46845 26.02793 H2O - H 6.133510 19.48762 25.86952 H2O - H 4.747860 18.72967 25.48440 H2O - O 0.6634100 1.799960 37.57164 H2O - H 8.2309999E-02 2.220100 36.87463 H2O - H 9.1980003E-02 1.240320 38.17186 H2O - O 7.155450 2.232600 34.25693 H2O - H 7.959040 2.313950 33.66732 H2O - H 6.758090 3.141160 34.38588 H2O - O 3.891780 8.097700 26.20872 H2O - H 3.827670 7.650580 27.10090 H2O - H 4.857230 8.228840 25.98353 H2O - O 5.837380 18.87454 22.10713 H2O - H 5.324090 19.72240 22.24006 H2O - H 5.596980 18.48959 21.21605 H2O - O 6.672630 23.52477 23.55676 H2O - H 7.589340 23.27450 23.24530 H2O - H 6.756000 24.17857 24.30882 H2O - O 10.85409 20.25965 26.06541 H2O - H 11.06595 20.48500 27.01638 H2O - H 11.38791 19.45725 25.79862 H2O - O 6.466940 24.63448 29.15787 H2O - H 7.442180 24.41367 29.14564 H2O - H 6.267200 25.16227 29.98343 H2O - O 7.236430 2.939290 23.51487 H2O - H 7.986660 3.335350 22.98544 H2O - H 6.750480 2.280510 22.94054 H2O - O 9.270450 3.595700 21.93932 H2O - H 9.957820 3.180780 21.34321 H2O - H 9.366250 4.590190 21.89680 H2O - O 5.667570 2.900410 25.78664 H2O - H 6.284240 2.276610 26.26682 H2O - H 5.946350 2.953150 24.82773 H2O - O 5.739420 12.13914 26.62282 H2O - H 5.099580 12.85208 26.90971 H2O - H 5.851140 11.48686 27.37252 H2O - O 8.443180 18.54668 21.81066 H2O - H 7.447910 18.63678 21.77417 H2O - H 8.813540 18.69913 20.89437 H2O - O 5.406270 21.46277 22.15762 H2O - H 4.514350 21.86380 21.94866 H2O - H 5.955100 22.13838 22.64989 H2O - O 11.83574 21.64168 28.32501 H2O - H 10.99826 21.40443 28.81728 H2O - H 11.86151 22.63266 28.19349 H2O - O 9.157680 22.76220 22.35852 H2O - H 9.625250 23.45032 22.91339 H2O - H 9.290560 21.86507 22.77983 H2O - O 6.356770 5.519840 26.58307 H2O - H 5.834010 4.670680 26.50803 H2O - H 7.274850 5.365440 26.21797 H2O - O 5.701110 10.62389 24.42041 H2O - H 4.895870 10.79014 23.85125 H2O - H 5.676500 11.24715 25.20204 H2O - O 3.984080 5.352120 22.19268 H2O - H 3.706920 5.324450 21.23225 H2O - H 3.390820 4.740580 22.71618 H2O - O 5.386790 12.03620 40.55293 H2O - H 6.366590 11.90077 40.70008 H2O - H 5.261080 12.73504 39.84878 H2O - O 7.104220 13.11141 37.19083 H2O - H 7.912010 13.45842 37.66733 H2O - H 6.290060 13.53493 37.58804 H2O - O 9.910740 19.73072 40.74987 H2O - H 9.909280 19.96334 41.72244 H2O - H 9.378390 20.41710 40.25441 H2O - O 7.546690 5.432610 39.39869 H2O - H 6.888800 5.540040 40.14410 H2O - H 7.887380 6.335910 39.13798 H2O - O 7.972920 7.808700 38.23528 H2O - H 8.214170 8.700580 37.85270 H2O - H 7.204930 7.433420 37.71627 H2O - O 5.554480 9.428390 37.54651 H2O - H 4.998570 8.928410 36.88244 H2O - H 4.946260 9.923890 38.16664 H2O - O 1.812100 18.42878 35.16022 H2O - H 1.893500 18.95089 34.31124 H2O - H 2.637520 17.87679 35.27851 H2O - O 3.402640 2.037760 38.50277 H2O - H 2.492300 2.041020 38.08894 H2O - H 3.322140 1.740790 39.45426 H2O - O 6.185960 6.584080 36.78451 H2O - H 5.630820 7.270880 36.31534 H2O - H 5.577410 5.908070 37.20008 H2O - O 8.489170 14.84467 34.78593 H2O - H 8.598870 13.99015 35.29365 H2O - H 9.131310 14.84778 34.01934 H2O - O 7.463810 18.84129 37.17870 H2O - H 7.623040 18.29843 36.35410 H2O - H 6.584110 19.30865 37.09095 H2O - O 8.948680 21.03252 38.27158 H2O - H 9.718520 21.33630 37.71028 H2O - H 8.487930 20.27813 37.80402 H2O - O 9.513240 24.52839 33.07751 H2O - H 9.269220 25.43740 33.41540 H2O - H 10.24575 24.62206 32.40323 H2O - O 7.786090 26.38129 34.06799 H2O - H 6.998730 25.76694 34.11943 H2O - H 7.671130 27.10850 34.74471 H2O - O 7.055760 1.636650 27.90104 H2O - H 7.944690 2.089070 27.82954 H2O - H 7.182150 0.6551300 27.75737 H2O - O 2.185210 7.542090 31.15855 H2O - H 1.786080 7.268810 30.28333 H2O - H 1.558040 8.173440 31.61468 H2O - O 6.268910 15.95731 30.69748 H2O - H 5.533370 16.61804 30.54775 H2O - H 6.624430 15.66538 29.80957 H2O - O 9.352030 11.68508 35.09596 H2O - H 8.383070 11.45099 35.01650 H2O - H 9.611750 11.65549 36.06119 H2O - O 15.18503 26.01316 34.86355 H2O - H 14.42609 26.55485 34.50218 H2O - H 14.94603 25.69754 35.78185 H2O - O 13.02615 26.99729 30.29281 H2O - H 12.96640 26.86650 29.30320 H2O - H 13.77995 27.62435 30.48923 H2O - O 9.382770 2.648920 27.85774 H2O - H 10.27513 2.639170 27.40654 H2O - H 9.473840 3.110290 28.74027 H2O - O 11.35658 2.961840 26.16510 H2O - H 12.04280 2.269710 26.38882 H2O - H 11.82435 3.812620 25.92562 H2O - O 10.57849 2.747730 37.72503 H2O - H 10.99030 3.541060 37.27665 H2O - H 11.27438 2.036170 37.82204 H2O - O 5.945070 9.305230 31.38532 H2O - H 6.864700 8.916400 31.32975 H2O - H 6.014060 10.24874 31.70941 H2O - O 10.87704 15.80351 24.85380 H2O - H 11.26874 16.71935 24.94219 H2O - H 10.74491 15.42081 25.76817 H2O - O 12.15947 14.21537 22.90960 H2O - H 13.11564 14.17081 23.19900 H2O - H 11.62317 14.64380 23.63681 H2O - O 11.17639 15.47545 29.64405 H2O - H 12.14201 15.72839 29.70402 H2O - H 10.76128 15.57498 30.54836 H2O - O 8.406970 16.38359 23.77129 H2O - H 8.577910 17.01308 23.01332 H2O - H 9.281570 16.01569 24.08706 H2O - O 11.33737 27.08681 27.92790 H2O - H 11.48527 27.36392 26.97852 H2O - H 10.56293 27.60134 28.29601 H2O - O 9.543640 5.591560 25.88046 H2O - H 9.976160 6.269280 26.47512 H2O - H 9.689460 4.682250 26.27018 H2O - O 5.695860 4.654390 34.29152 H2O - H 6.186870 5.467280 34.60477 H2O - H 4.726190 4.759670 34.51210 H2O - O 10.81300 9.130400 24.95928 H2O - H 10.26451 9.920380 24.68524 H2O - H 11.77984 9.383790 24.92756 H2O - O 11.52608 10.83619 28.50016 H2O - H 12.24068 10.74918 27.80606 H2O - H 10.72951 11.27821 28.08775 H2O - O 2.888120 22.08435 22.50872 H2O - H 2.060560 21.57551 22.74585 H2O - H 3.022420 22.81141 23.18203 H2O - O 5.646390 16.97918 23.83770 H2O - H 5.501570 17.64726 23.10784 H2O - H 6.567660 16.60056 23.74873 H2O - O 11.78315 22.34880 24.86181 H2O - H 11.51444 21.51550 25.34493 H2O - H 10.98287 22.94205 24.77462 H2O - O 14.66191 6.691360 25.81903 H2O - H 13.80144 6.990610 26.23139 H2O - H 15.32560 7.436570 25.88366 H2O - O 6.427420 8.738090 26.06582 H2O - H 6.165440 9.494980 25.46708 H2O - H 6.920240 8.056300 25.52517 H2O - O 4.529320 14.54308 27.18792 H2O - H 4.038460 14.77868 28.02670 H2O - H 4.291290 15.20693 26.47894 H2O - O 7.355110 13.68823 24.13035 H2O - H 7.566570 14.66555 24.14124 H2O - H 7.065900 13.41171 25.04681 H2O - O 10.01325 20.20645 23.18890 H2O - H 9.408630 19.54067 22.75168 H2O - H 9.834270 20.20568 24.17275 H2O - O 6.148840 17.61063 28.25090 H2O - H 6.584940 16.89193 27.70934 H2O - H 6.753300 18.40691 28.27446 H2O - O 12.30895 19.94226 21.64840 H2O - H 11.90278 20.06982 20.74355 H2O - H 11.61355 20.12955 22.34219 H2O - O 10.03386 24.57735 24.04802 H2O - H 10.92910 25.02267 24.06328 H2O - H 9.343970 25.25150 23.78424 H2O - O 12.05706 4.050610 22.54028 H2O - H 11.18321 3.564550 22.52867 H2O - H 12.74152 3.470810 22.98225 H2O - O 8.574750 9.661780 22.18331 H2O - H 7.868160 9.760890 22.88395 H2O - H 8.234420 10.04919 21.32652 H2O - O 9.678990 11.79426 24.17173 H2O - H 10.09846 12.15415 25.00512 H2O - H 8.825910 12.28777 24.00230 H2O - O 13.43360 23.53247 21.98879 H2O - H 13.20166 22.78108 22.60653 H2O - H 12.82505 23.49641 21.19609 H2O - O 14.68649 3.296380 23.44093 H2O - H 14.76337 2.543920 22.78680 H2O - H 15.02219 4.133440 23.00890 H2O - O 11.95215 11.36060 22.37377 H2O - H 12.29914 12.16781 22.85127 H2O - H 11.00702 11.20029 22.65841 H2O - O 5.113380 4.373050 38.04272 H2O - H 4.726510 3.457700 38.15439 H2O - H 5.935350 4.445710 38.60760 H2O - O 3.781860 16.29737 35.22776 H2O - H 3.525040 15.53499 35.82177 H2O - H 4.552350 16.01439 34.65656 H2O - O 9.996860 14.64447 39.64729 H2O - H 10.60422 14.68995 40.44041 H2O - H 9.733690 15.57435 39.39023 H2O - O 11.83357 24.12414 40.33028 H2O - H 11.17271 24.10458 39.58003 H2O - H 12.75530 24.05542 39.94860 H2O - O 8.045510 2.878390 38.36338 H2O - H 7.915450 3.794960 38.74151 H2O - H 8.994680 2.786590 38.06231 H2O - O 8.008060 4.747890 36.09234 H2O - H 7.814900 3.900970 36.58774 H2O - H 7.524280 5.499770 36.54026 H2O - O 11.61258 17.99930 36.99944 H2O - H 11.83979 18.40523 37.88465 H2O - H 11.48448 17.01497 37.12059 H2O - O 9.787630 19.68153 32.04503 H2O - H 9.150950 20.01137 32.74205 H2O - H 9.710720 18.68633 31.98457 H2O - O 8.122860 25.79249 37.70445 H2O - H 7.548690 25.21756 37.12153 H2O - H 7.628670 26.63735 37.90935 H2O - O 3.569050 7.714750 40.35695 H2O - H 4.353740 7.463300 40.92355 H2O - H 3.736130 8.616590 39.95849 H2O - O 10.07036 8.242620 34.76651 H2O - H 9.143610 8.607010 34.85790 H2O - H 10.01298 7.287320 34.47649 H2O - O 9.587240 11.84961 31.86693 H2O - H 8.999500 11.08527 32.13216 H2O - H 10.44729 11.78441 32.37296 H2O - O 8.759370 17.08734 32.10102 H2O - H 9.148550 16.16707 32.14167 H2O - H 7.886110 17.04587 31.61552 H2O - O 10.24538 24.25124 37.84395 H2O - H 9.395870 24.77371 37.91717 H2O - H 10.26753 23.79684 36.95343 H2O - O 12.51929 26.80363 34.25352 H2O - H 11.62871 26.91621 34.69417 H2O - H 12.43828 26.11031 33.53746 H2O - O 2.829080 1.913170 35.56167 H2O - H 3.552660 2.118210 36.22075 H2O - H 2.091010 1.431470 36.03412 H2O - O 9.646980 2.439110 32.85876 H2O - H 9.797240 1.743120 33.56092 H2O - H 8.953500 2.106460 32.21967 H2O - O 12.38293 3.070910 34.82516 H2O - H 11.87793 3.710340 35.40491 H2O - H 11.78740 2.775090 34.07827 H2O - O 9.170180 8.973250 27.50305 H2O - H 10.06381 9.378990 27.69488 H2O - H 8.899410 9.217630 26.57194 H2O - O 12.41301 20.09409 31.59105 H2O - H 11.55040 20.06972 32.09632 H2O - H 13.11837 19.64236 32.13732 H2O - O 7.901160 22.89536 31.29113 H2O - H 7.192830 22.50459 31.87898 H2O - H 8.483010 23.49302 31.84273 H2O - O 11.84542 24.35663 28.08006 H2O - H 11.67185 25.33166 27.94156 H2O - H 12.82609 24.18756 27.98156 H2O - O 11.25222 5.109820 36.70863 H2O - H 10.30148 5.334990 36.49555 H2O - H 11.64603 5.854740 37.24715 H2O - O 11.37849 6.344960 29.33608 H2O - H 10.65323 5.672490 29.48371 H2O - H 11.66839 6.704960 30.22285 H2O - O 7.517420 6.049860 31.04767 H2O - H 7.291300 6.441400 30.15572 H2O - H 6.735930 6.171600 31.65960 H2O - O 9.902610 15.04730 27.30792 H2O - H 10.39797 15.20792 28.16163 H2O - H 8.922110 15.02976 27.50363 H2O - O 13.72186 19.80187 29.35308 H2O - H 13.17823 20.23930 28.63675 H2O - H 13.13307 19.62797 30.14244 H2O - O 11.89807 25.15670 31.87199 H2O - H 12.22713 25.89079 31.27798 H2O - H 12.41981 24.32641 31.67605 H2O - O 9.639820 21.18785 29.78642 H2O - H 9.180350 22.00754 30.12846 H2O - H 9.731020 20.53357 30.53716 H2O - O 16.89404 26.67408 26.36109 H2O - H 17.68148 27.01044 26.87763 H2O - H 16.39776 26.01410 26.92513 H2O - O 13.92798 2.904520 28.45761 H2O - H 13.02463 2.805650 28.87496 H2O - H 13.86421 3.559330 27.70452 H2O - O 14.13280 4.156770 25.92545 H2O - H 14.50932 5.080690 25.99325 H2O - H 14.30259 3.807290 25.00402 H2O - O 9.430520 4.406630 29.99525 H2O - H 9.746820 4.008930 30.85652 H2O - H 8.740260 5.101660 30.19648 H2O - O 12.86431 5.979980 32.50811 H2O - H 13.45815 5.869970 31.71109 H2O - H 13.30417 5.552850 33.29809 H2O - O 7.844210 12.01262 29.22931 H2O - H 7.411300 11.33999 28.62918 H2O - H 8.483620 11.53875 29.83478 H2O - O 7.691420 19.06693 25.41360 H2O - H 8.059860 18.21080 25.05124 H2O - H 8.283080 19.38311 26.15521 H2O - O 14.45780 21.49477 25.31301 H2O - H 13.52744 21.81634 25.13683 H2O - H 15.05518 22.28804 25.43076 H2O - O 12.54808 25.42023 23.82734 H2O - H 12.81016 24.57842 23.35547 H2O - H 13.21242 26.13372 23.60465 H2O - O 8.885150 26.80031 23.05990 H2O - H 8.798130 26.69625 22.06914 H2O - H 8.140290 27.38084 23.38878 H2O - O 8.530610 7.683180 24.56920 H2O - H 8.857240 6.870510 25.05179 H2O - H 9.308520 8.285980 24.39174 H2O - O 13.91285 5.789260 22.98791 H2O - H 13.96381 6.212440 23.89253 H2O - H 13.05289 5.283780 22.91750 H2O - O 14.52216 24.60394 27.66164 H2O - H 15.25638 24.04889 27.27068 H2O - H 14.73632 24.79102 28.62036 H2O - O 11.36412 8.913500 37.26586 H2O - H 10.85785 8.658110 36.44218 H2O - H 10.71707 9.253070 37.94852 H2O - O 10.55745 26.41374 41.17813 H2O - H 10.98592 25.51909 41.05160 H2O - H 9.799880 26.50167 40.53133 H2O - O 10.71573 2.670040 40.78656 H2O - H 10.35111 2.086240 40.06115 H2O - H 10.82970 3.596190 40.42702 H2O - O 8.002150 10.47696 37.89266 H2O - H 7.804210 11.45691 37.86979 H2O - H 7.138940 9.976060 37.95561 H2O - O 12.47630 19.17837 39.26612 H2O - H 11.58108 19.49115 39.58355 H2O - H 13.17454 19.50023 39.90555 H2O - O 14.81015 20.26211 40.34076 H2O - H 15.10131 20.44259 41.28026 H2O - H 14.99295 21.07382 39.78605 H2O - O 14.29077 4.464370 38.64429 H2O - H 13.89778 5.382360 38.69773 H2O - H 15.06199 4.481430 38.00794 H2O - O 9.740840 8.140420 40.02909 H2O - H 9.029830 7.803000 39.41215 H2O - H 10.28477 7.364160 40.34778 H2O - O 9.867380 12.91033 37.88978 H2O - H 10.03746 12.04150 38.35475 H2O - H 10.01561 13.65659 38.53872 H2O - O 13.17390 23.40129 36.09340 H2O - H 13.12848 24.29070 36.54826 H2O - H 13.41575 23.54315 35.13351 H2O - O 14.06492 21.61961 37.93471 H2O - H 13.86665 22.01989 37.04003 H2O - H 13.64117 20.71513 37.98322 H2O - O 9.856610 5.119180 34.02266 H2O - H 9.066120 4.958730 34.61374 H2O - H 10.01502 4.301760 33.46882 H2O - O 14.65973 10.68545 36.88501 H2O - H 14.44503 10.66797 35.90848 H2O - H 14.54786 9.763280 37.25527 H2O - O 12.20392 6.842790 38.81602 H2O - H 12.02264 6.956170 39.79290 H2O - H 11.90688 7.668260 38.33605 H2O - O 12.29274 14.44684 34.05004 H2O - H 13.13147 14.71952 34.52139 H2O - H 11.51563 14.60563 34.65905 H2O - O 12.26289 19.26061 34.72044 H2O - H 13.13689 18.84415 34.47010 H2O - H 11.92189 18.81820 35.54990 H2O - O 13.19549 25.81846 37.29672 H2O - H 13.62269 26.70697 37.46421 H2O - H 12.24472 25.85584 37.60435 H2O - O 14.03031 5.709920 30.00026 H2O - H 13.14284 5.744060 29.54065 H2O - H 14.35477 4.764020 30.00283 H2O - O 15.12596 11.31154 30.52044 H2O - H 14.24991 10.87012 30.32634 H2O - H 15.32540 11.21512 31.49559 H2O - O 11.61248 8.358250 32.54537 H2O - H 12.11498 7.495440 32.49017 H2O - H 11.09295 8.373570 33.39969 H2O - O 14.51141 18.79713 33.02378 H2O - H 15.32926 19.10287 32.53628 H2O - H 14.27742 17.87595 32.71286 H2O - O 11.80684 2.166530 30.13154 H2O - H 12.45938 2.079570 30.88429 H2O - H 10.93095 1.779020 30.41905 H2O - O 11.85666 11.08987 33.55545 H2O - H 11.24636 11.09115 34.34762 H2O - H 11.90173 10.16175 33.18590 H2O - O 15.54127 19.84968 27.41161 H2O - H 15.11428 20.46897 26.75271 H2O - H 14.92503 19.73471 28.19073 H2O - O 5.889640 10.06097 28.58400 H2O - H 6.121520 9.355000 27.91480 H2O - H 5.929810 9.661360 29.49981 H2O - O 12.35135 18.12040 25.31523 H2O - H 12.91277 17.74703 24.57672 H2O - H 12.71257 17.79554 26.18930 H2O - O 13.21450 9.889750 24.24389 H2O - H 14.16011 9.670200 24.00387 H2O - H 12.77024 10.30705 23.45112 H2O - O 14.21673 16.41421 24.05285 H2O - H 14.66938 16.12957 24.89788 H2O - H 14.89565 16.83318 23.44992 H2O - O 13.05134 16.31592 27.35693 H2O - H 13.02124 15.39676 26.96421 H2O - H 13.76557 16.34342 28.05630 H2O - O 14.96330 19.90439 22.79963 H2O - H 14.06790 20.06751 22.38534 H2O - H 14.95484 20.26054 23.73402 H2O - O 7.225380 7.263580 28.59160 H2O - H 6.643370 6.721670 27.98530 H2O - H 7.879550 7.776280 28.03554 H2O - O 13.65848 0.8052000 21.76215 H2O - H 12.96134 9.3259998E-02 21.84663 H2O - H 13.92009 0.8863800 20.80039 H2O - O 7.951090 11.91423 41.15861 H2O - H 8.772610 11.47161 40.79918 H2O - H 8.193360 12.83009 41.47880 H2O - O 14.64162 23.76888 39.82691 H2O - H 15.52397 24.16653 40.07857 H2O - H 14.78396 23.11497 39.08385 H2O - O 13.00682 1.986700 38.68644 H2O - H 13.59723 2.793340 38.65880 H2O - H 12.64586 1.884170 39.61336 H2O - O 13.63950 11.76547 39.06861 H2O - H 14.00089 11.24922 38.29216 H2O - H 12.81070 11.31293 39.39771 H2O - O 13.83760 15.08644 40.99978 H2O - H 13.16349 14.50509 41.45543 H2O - H 14.74618 14.86180 41.35195 H2O - O 14.69611 4.409880 34.49831 H2O - H 15.41131 4.096290 35.12292 H2O - H 13.88193 3.844940 34.63232 H2O - O 12.88289 9.906680 30.75868 H2O - H 12.31392 9.454910 31.44584 H2O - H 12.32363 10.09428 29.95119 H2O - O 11.20031 15.43623 36.80553 H2O - H 11.91584 14.88839 37.23900 H2O - H 10.32038 15.19971 37.21758 H2O - O 14.00322 16.14382 35.83936 H2O - H 13.83663 17.12985 35.84002 H2O - H 13.64246 15.75632 36.68771 H2O - O 14.25504 0.7759000 31.91180 H2O - H 14.77501 1.630030 31.90197 H2O - H 14.09351 0.5088400 32.86184 H2O - O 10.72693 5.933730 41.43316 H2O - H 10.38107 6.744710 41.90506 H2O - H 11.32630 5.430670 42.05581 H2O - O 11.08962 12.64135 26.38734 H2O - H 12.06911 12.79694 26.25931 H2O - H 10.65585 13.50827 26.63288 H2O - O 14.57195 16.16327 29.82460 H2O - H 15.17917 16.91817 29.57679 H2O - H 15.03948 15.29958 29.63627 H2O - O 13.56440 22.72432 31.82177 H2O - H 12.95736 21.93182 31.76305 H2O - H 14.38656 22.54007 31.28316 H2O - O 14.66424 12.67183 33.29747 H2O - H 13.80073 13.12968 33.08599 H2O - H 14.46492 11.80476 33.75406 H2O - O 12.27320 7.140840 26.92187 H2O - H 12.01521 6.856240 27.84515 H2O - H 11.72183 7.934330 26.66425 H2O - O 10.05879 14.50865 32.44626 H2O - H 10.91682 14.41539 32.95133 H2O - H 9.825810 13.62404 32.04230 H2O - O 15.18045 8.251010 29.88086 H2O - H 14.92779 8.725180 30.72426 H2O - H 14.57851 7.461140 29.76350 H2O - O 13.76907 12.96740 25.98902 H2O - H 14.23762 12.84577 25.11400 H2O - H 13.75905 12.09218 26.47265 H2O - O 15.19855 9.809790 41.22211 H2O - H 14.53146 10.55382 41.18462 H2O - H 16.11769 10.19871 41.15944 H2O - O 14.61669 3.876760 41.46200 H2O - H 15.06540 3.907360 40.56885 H2O - H 13.65404 4.121730 41.34665 H2O - O 10.59127 10.78298 40.33913 H2O - H 10.10717 9.908420 40.36754 H2O - H 11.17970 10.85096 41.14481 H2O - O 13.40214 14.72001 38.26677 H2O - H 13.51064 13.76092 38.52826 H2O - H 13.61130 15.29455 39.05806 H2O - O 13.62185 10.27062 26.96015 H2O - H 13.54421 10.06219 25.98519 H2O - H 14.52903 9.993590 27.27682 H2O - O 14.60324 7.912180 37.96749 H2O - H 14.92453 7.554980 37.09046 H2O - H 13.72895 7.480530 38.18950 H2O - O 13.86731 16.37147 32.42593 H2O - H 14.12459 16.17440 31.47991 H2O - H 13.17436 15.71090 32.71486 H2O - O 1.909070 20.50252 25.33978 H2O - H 2.162620 19.91397 24.57210 H2O - H 1.162880 21.10276 25.05184 H2O - O 2.478260 20.05055 32.74649 H2O - H 1.499740 20.18952 32.59426 H2O - H 2.842920 20.84223 33.23667 H2O - O 0.4373100 7.477790 23.81406 H2O - H 1.357150 7.093410 23.73569 H2O - H 0.3668900 8.269290 23.20696 H2O - O 1.893390 26.16045 27.69437 H2O - H 2.861850 25.92735 27.78239 H2O - H 1.385690 25.33583 27.44488 H2O - O 1.618190 12.16148 39.89363 H2O - H 1.703530 11.84609 40.83874 H2O - H 0.6562800 12.11377 39.62446 H2O - O 2.280060 16.96543 38.57168 H2O - H 3.051360 16.78932 37.96007 H2O - H 1.429450 16.82146 38.06598 H2O - O 4.818770 23.43754 40.28755 H2O - H 5.614470 23.11734 39.77341 H2O - H 5.114090 23.70036 41.20609 H2O - O 1.607480 23.70904 35.93252 H2O - H 1.831740 22.76146 36.16011 H2O - H 2.410120 24.27981 36.10571 H2O - O 2.681780 24.25457 38.64514 H2O - H 3.529690 23.82194 38.95154 H2O - H 2.757840 24.45482 37.66835 H2O - O 5.809920 19.84350 31.17291 H2O - H 5.315160 20.40680 30.51117 H2O - H 5.295750 18.99931 31.32446 H2O - O 3.804800 21.43553 34.49679 H2O - H 3.500810 22.33427 34.18079 H2O - H 4.757170 21.30339 34.22197 H2O - O 0.7978400 10.60502 30.27837 H2O - H 0.2552100 10.31544 31.06684 H2O - H 1.385310 9.846470 29.99641 H2O - O 27.08243 3.320140 39.72330 H2O - H 28.04713 3.568080 39.63452 H2O - H 26.56592 4.131450 39.99714 H2O - O 26.86312 12.63870 31.27713 H2O - H 27.29737 12.67770 30.37718 H2O - H 26.14223 11.94596 31.25642 H2O - O 28.94637 14.05665 27.75424 H2O - H 29.40072 14.84726 28.16473 H2O - H 29.54223 13.67434 27.04799 H2O - O 28.63269 9.513990 27.53041 H2O - H 28.53401 8.712490 28.12020 H2O - H 28.41408 10.33268 28.06141 H2O - O 29.22321 17.78535 21.81699 H2O - H 28.85240 17.88772 20.89394 H2O - H 28.46359 17.67863 22.45854 H2O - O 29.61474 5.776270 25.96199 H2O - H 30.43160 5.909650 26.52320 H2O - H 29.57783 6.498480 25.27130 H2O - O 28.37450 7.794520 21.93996 H2O - H 28.21714 6.807000 21.93289 H2O - H 27.49524 8.260830 21.84275 H2O - O 26.90127 11.47264 37.56449 H2O - H 26.51200 11.94597 36.77428 H2O - H 27.03982 10.51116 37.32709 H2O - O 26.95444 8.563160 37.94740 H2O - H 26.53145 8.405530 37.05508 H2O - H 27.74306 7.955460 38.04113 H2O - O 25.53135 11.30245 34.22787 H2O - H 24.60666 11.11819 34.56102 H2O - H 25.75535 12.25912 34.41391 H2O - O 25.74450 14.98333 32.00525 H2O - H 26.23560 14.13239 31.81888 H2O - H 25.50291 15.41227 31.13482 H2O - O 28.47033 6.799900 33.56371 H2O - H 29.28769 6.616080 34.10973 H2O - H 27.69083 6.912700 34.17987 H2O - O 27.84360 5.485730 31.06719 H2O - H 28.04741 6.110760 31.82072 H2O - H 28.63408 4.891200 30.91996 H2O - O 27.71997 1.883200 31.40514 H2O - H 28.60930 1.715260 30.97983 H2O - H 27.06913 2.150370 30.69448 H2O - O 28.15667 21.02043 24.21267 H2O - H 28.41597 20.39444 23.47721 H2O - H 28.59100 21.90618 24.04894 H2O - O 29.07840 11.16911 39.37706 H2O - H 28.38940 11.47058 38.71798 H2O - H 28.61784 10.70663 40.13468 H2O - O 28.03851 15.10503 36.84353 H2O - H 27.34124 15.61744 37.34479 H2O - H 28.93763 15.33994 37.21285 H2O - O 29.25884 22.27568 34.88922 H2O - H 28.93624 22.33199 35.83408 H2O - H 30.07988 22.83886 34.79579 H2O - O 17.17748 11.74783 37.84184 H2O - H 17.26698 12.73769 37.73157 H2O - H 16.21504 11.49822 37.73501 H2O - O 14.75712 9.671770 34.31518 H2O - H 14.29486 8.817120 34.55162 H2O - H 15.46212 9.477830 33.63301 H2O - O 17.48151 1.432240 29.94347 H2O - H 16.86403 2.019690 30.46657 H2O - H 17.11103 0.5034400 29.93472 H2O - O 15.29953 25.00028 30.24497 H2O - H 14.97532 25.62543 30.95496 H2O - H 15.53867 24.12731 30.67010 H2O - O 17.59438 24.55606 28.64130 H2O - H 18.49810 24.63171 29.06268 H2O - H 16.90590 24.85749 29.30094 H2O - O 19.73659 15.22279 26.37655 H2O - H 19.00415 15.69365 25.88480 H2O - H 20.37759 15.90486 26.72855 H2O - O 16.03251 17.61979 22.07974 H2O - H 17.02342 17.71838 22.17130 H2O - H 15.60203 18.49978 22.28050 H2O - O 16.72284 17.82696 29.12024 H2O - H 17.69885 17.62124 29.04892 H2O - H 16.47350 18.46039 28.38771 H2O - O 16.32736 14.89619 22.10997 H2O - H 17.24525 14.64000 21.80689 H2O - H 16.22236 15.88618 22.01569 H2O - O 14.73288 12.86825 23.32847 H2O - H 15.31077 12.15156 23.71887 H2O - H 15.30448 13.47940 22.78096 H2O - O 15.53011 6.749680 35.78595 H2O - H 16.31403 7.096500 35.27099 H2O - H 15.21100 5.905280 35.35567 H2O - O 15.83023 14.97827 26.91560 H2O - H 15.12189 14.34941 26.59500 H2O - H 16.19326 14.63822 27.78312 H2O - O 15.97968 14.01279 29.59905 H2O - H 16.92752 14.01557 29.91779 H2O - H 15.52813 13.18849 29.94057 H2O - O 16.51456 22.75194 31.23541 H2O - H 16.67650 23.20095 32.11414 H2O - H 16.43170 21.76714 31.38809 H2O - O 19.13251 25.23955 31.84839 H2O - H 19.45502 24.75604 31.03463 H2O - H 19.89020 25.31966 32.49608 H2O - O 21.44125 7.119800 31.86041 H2O - H 20.75593 7.848050 31.85894 H2O - H 21.55370 6.782360 30.92580 H2O - O 22.39611 12.28803 31.03260 H2O - H 22.03406 11.79096 30.24403 H2O - H 21.69184 12.32277 31.74168 H2O - O 19.78406 16.85339 29.71132 H2O - H 20.61507 17.00788 30.24569 H2O - H 19.87101 17.33031 28.83669 H2O - O 17.12748 19.04181 25.11990 H2O - H 16.71749 19.39286 25.96173 H2O - H 18.03802 19.44165 25.01479 H2O - O 19.12845 20.90862 32.12808 H2O - H 18.28859 20.37818 32.24327 H2O - H 19.59350 20.97005 33.01123 H2O - O 16.32240 23.36317 26.09968 H2O - H 16.19717 23.74173 25.18261 H2O - H 17.22636 22.93872 26.15153 H2O - O 14.55260 1.348340 25.83696 H2O - H 14.47908 2.293410 26.15544 H2O - H 15.51985 1.122470 25.72123 H2O - O 16.86286 4.079680 28.68017 H2O - H 16.00438 3.567390 28.65618 H2O - H 17.61129 3.444050 28.86945 H2O - O 16.45640 6.523560 22.15977 H2O - H 16.33300 5.647940 21.69279 H2O - H 15.57744 6.811940 22.53961 H2O - O 15.72357 9.452500 23.59086 H2O - H 15.66646 9.283550 22.60689 H2O - H 16.66447 9.293980 23.89014 H2O - O 18.09855 8.283660 24.25875 H2O - H 18.73820 8.961200 24.62180 H2O - H 18.39200 8.025410 23.33832 H2O - O 18.61342 4.883510 40.35506 H2O - H 18.73373 4.161870 39.67332 H2O - H 17.93950 5.538840 40.01392 H2O - O 21.40707 25.63028 36.18342 H2O - H 21.44334 26.62464 36.28307 H2O - H 22.31809 25.25636 36.35728 H2O - O 15.88899 18.11078 38.88154 H2O - H 15.61062 18.92342 39.39352 H2O - H 15.96198 17.34085 39.51548 H2O - O 25.19483 26.70856 35.23499 H2O - H 24.59318 27.38941 35.65269 H2O - H 25.01749 26.68333 34.25116 H2O - O 19.15880 10.43508 36.61899 H2O - H 18.39563 10.91695 37.04953 H2O - H 18.97092 9.453080 36.63842 H2O - O 18.02514 19.21621 35.24160 H2O - H 17.54953 18.41827 34.87133 H2O - H 18.39232 18.98242 36.14189 H2O - O 19.01990 24.15412 36.68259 H2O - H 19.80891 24.72169 36.44736 H2O - H 19.02039 23.34409 36.09621 H2O - O 21.04918 25.92845 33.52284 H2O - H 20.95027 25.66561 34.48260 H2O - H 21.94235 25.62003 33.19552 H2O - O 15.54378 3.337790 32.00325 H2O - H 16.41905 3.819550 31.96095 H2O - H 15.12210 3.514790 32.89255 H2O - O 20.47752 11.21582 34.05895 H2O - H 19.87514 11.03602 34.83665 H2O - H 21.42654 11.11298 34.35694 H2O - O 22.46823 19.78642 34.32589 H2O - H 23.04160 20.25802 34.99584 H2O - H 22.31331 20.39677 33.54905 H2O - O 23.90123 23.62495 30.39374 H2O - H 23.66334 23.08796 29.58439 H2O - H 24.56277 23.10951 30.93843 H2O - O 19.19851 20.99382 25.31931 H2O - H 18.61236 21.27544 26.07899 H2O - H 19.26059 21.74731 24.66478 H2O - O 21.86255 22.40479 25.48832 H2O - H 22.05248 22.51186 24.51238 H2O - H 21.20881 21.65768 25.60849 H2O - O 17.21106 24.57750 38.64482 H2O - H 17.76438 24.94421 39.39273 H2O - H 17.77064 24.54572 37.81665 H2O - O 16.84985 9.056220 32.27840 H2O - H 17.00783 8.069140 32.30522 H2O - H 17.72474 9.525170 32.39942 H2O - O 25.22860 6.105410 34.45222 H2O - H 24.36254 6.605010 34.47097 H2O - H 25.15876 5.366100 33.78249 H2O - O 16.62969 19.75901 31.36950 H2O - H 17.08013 18.95407 31.75575 H2O - H 16.30693 19.53631 30.44959 H2O - O 22.44420 21.13268 31.71845 H2O - H 23.38621 21.40202 31.91864 H2O - H 22.32986 21.07642 30.72660 H2O - O 17.58812 16.32542 25.09425 H2O - H 17.54902 17.30863 25.27247 H2O - H 16.83415 15.88085 25.57787 H2O - O 27.25291 22.13784 28.99411 H2O - H 27.79254 21.43400 28.53216 H2O - H 27.68004 22.34422 29.87443 H2O - O 17.90897 21.15641 27.66199 H2O - H 17.95041 21.88176 28.34913 H2O - H 17.03679 20.67596 27.75398 H2O - O 19.21615 24.33522 26.13142 H2O - H 18.57043 24.58188 26.85406 H2O - H 20.13912 24.58134 26.42733 H2O - O 17.71356 10.81131 29.61866 H2O - H 16.92334 10.95544 30.21430 H2O - H 17.81123 11.60392 29.01680 H2O - O 16.52994 9.240400 27.35368 H2O - H 17.08977 8.487680 27.00728 H2O - H 15.98391 8.907530 28.12247 H2O - O 19.63906 16.01995 23.04036 H2O - H 18.92106 16.01229 23.73636 H2O - H 20.11727 15.14198 23.06220 H2O - O 23.23194 16.46339 23.96196 H2O - H 23.28108 15.48936 24.18299 H2O - H 22.70718 16.92868 24.67479 H2O - O 21.68292 22.54707 22.68241 H2O - H 20.75574 22.85324 22.89826 H2O - H 21.67685 22.11443 21.78087 H2O - O 20.11329 21.55631 29.77422 H2O - H 19.80889 21.31461 30.69559 H2O - H 20.13756 20.72708 29.21584 H2O - O 19.55297 27.34020 22.30435 H2O - H 19.24930 27.46537 21.35983 H2O - H 18.79603 26.96312 22.83806 H2O - O 19.15805 0.8131900 27.42685 H2O - H 19.08276 1.033410 28.39940 H2O - H 18.49823 9.4319999E-02 27.20805 H2O - O 18.49135 4.401860 24.50105 H2O - H 17.52688 4.319590 24.24999 H2O - H 18.89387 3.487070 24.53480 H2O - O 20.15453 8.854880 26.48964 H2O - H 19.72877 8.878710 27.39416 H2O - H 20.52861 7.940560 26.33444 H2O - O 20.66231 13.70321 24.39530 H2O - H 20.82630 12.79596 24.78260 H2O - H 20.28591 14.29409 25.10886 H2O - O 19.11271 6.728690 22.00274 H2O - H 19.37469 6.275300 21.15080 H2O - H 18.12445 6.636970 22.12496 H2O - O 20.96546 18.49530 22.44356 H2O - H 20.62013 17.55869 22.38445 H2O - H 21.43801 18.60911 23.31749 H2O - O 23.61543 2.325640 22.45580 H2O - H 23.55794 1.642090 23.18344 H2O - H 23.07730 3.125160 22.72261 H2O - O 17.70512 11.03069 40.63821 H2O - H 17.74700 11.11636 39.64276 H2O - H 17.83201 11.93566 41.04433 H2O - O 16.90240 6.864660 39.57142 H2O - H 16.98735 7.635950 40.20220 H2O - H 16.05953 6.971980 39.04412 H2O - O 16.87227 16.24957 35.54790 H2O - H 16.07780 16.41002 36.13362 H2O - H 16.55398 15.93580 34.65334 H2O - O 20.87441 22.99152 38.43722 H2O - H 20.28656 23.28563 37.68361 H2O - H 21.31619 22.13107 38.18333 H2O - O 19.54214 1.431550 40.69625 H2O - H 19.46229 2.317230 41.15362 H2O - H 20.43705 1.039360 40.90916 H2O - O 15.96198 14.97880 33.34201 H2O - H 15.20972 15.55220 33.01746 H2O - H 15.61298 14.05754 33.51370 H2O - O 22.07041 20.43699 27.68992 H2O - H 22.61038 20.62757 26.87010 H2O - H 22.64752 20.57660 28.49456 H2O - O 18.33966 22.03262 35.08096 H2O - H 17.86196 21.17500 35.27146 H2O - H 17.69694 22.67151 34.65820 H2O - O 23.75200 25.88546 37.82526 H2O - H 23.67779 26.71105 37.26588 H2O - H 24.33597 26.08224 38.61283 H2O - O 17.58768 1.012350 36.36782 H2O - H 18.52251 0.7600200 36.61764 H2O - H 17.07750 1.221940 37.20196 H2O - O 19.06507 8.577140 29.04660 H2O - H 18.51397 7.751910 29.17025 H2O - H 18.58426 9.349840 29.46105 H2O - O 19.83302 3.765240 37.78460 H2O - H 20.03236 2.805800 37.58524 H2O - H 20.69661 4.263010 37.86483 H2O - O 16.15937 14.47317 37.68290 H2O - H 16.44855 14.76110 36.76995 H2O - H 15.26435 14.03271 37.61257 H2O - O 22.08899 20.67735 37.96474 H2O - H 21.83451 19.97337 38.62781 H2O - H 22.69300 20.27026 37.27958 H2O - O 24.24762 24.04943 35.21796 H2O - H 23.90127 23.99571 34.28139 H2O - H 24.24373 25.00653 35.50770 H2O - O 17.21454 24.13080 33.51415 H2O - H 17.73235 24.57499 32.78300 H2O - H 16.57438 24.79339 33.90295 H2O - O 17.20521 6.465140 30.20969 H2O - H 16.50327 7.176990 30.18607 H2O - H 17.08940 5.872940 29.41227 H2O - O 20.19195 13.73935 32.82630 H2O - H 19.76511 13.10528 33.47109 H2O - H 20.71289 14.41975 33.34173 H2O - O 20.58643 8.763730 39.37119 H2O - H 19.82546 8.603970 38.74238 H2O - H 20.29856 9.426680 40.06231 H2O - O 17.86079 16.96802 31.91951 H2O - H 18.71712 16.97729 31.40315 H2O - H 17.63784 16.02213 32.15528 H2O - O 24.22389 19.93355 29.57608 H2O - H 24.81103 19.24253 29.99770 H2O - H 24.79869 20.58478 29.08059 H2O - O 25.14265 21.65770 32.16237 H2O - H 25.84710 22.10767 32.71127 H2O - H 25.48995 20.77065 31.85822 H2O - O 21.41232 19.07087 25.14545 H2O - H 22.34018 19.37164 25.36594 H2O - H 20.85361 19.87489 24.94200 H2O - O 23.37115 24.82665 32.74586 H2O - H 23.47652 24.30067 31.90191 H2O - H 24.00870 25.59681 32.72633 H2O - O 24.47130 23.26912 25.75786 H2O - H 24.50707 23.96217 25.03785 H2O - H 23.57572 22.82497 25.73227 H2O - O 26.43264 8.610500 35.04517 H2O - H 26.27900 9.524250 34.66906 H2O - H 25.82930 7.964690 34.57728 H2O - O 25.50160 4.714910 32.17532 H2O - H 26.39208 4.623780 31.72952 H2O - H 24.87955 5.193850 31.55591 H2O - O 18.63950 14.38246 30.38774 H2O - H 19.07752 15.20260 30.01962 H2O - H 19.13643 14.09220 31.20554 H2O - O 22.70978 14.47475 28.08221 H2O - H 22.98550 14.92594 28.93098 H2O - H 22.14322 15.10568 27.55217 H2O - O 23.78937 13.78449 25.41572 H2O - H 23.36076 12.88101 25.41144 H2O - H 23.68563 14.18515 26.32606 H2O - O 24.86966 22.21477 28.08605 H2O - H 24.77925 22.53129 27.14178 H2O - H 25.82962 22.28361 28.35762 H2O - O 20.02076 24.23541 29.47361 H2O - H 20.69012 24.57170 28.81114 H2O - H 20.23446 23.28308 29.69131 H2O - O 25.30903 21.07037 23.89360 H2O - H 26.22371 21.29750 24.22792 H2O - H 24.78369 21.91556 23.79522 H2O - O 21.84282 26.56103 23.67333 H2O - H 21.75180 27.09243 24.51556 H2O - H 21.11209 26.82729 23.04473 H2O - O 22.24301 4.457590 26.94568 H2O - H 22.38619 3.513710 26.64803 H2O - H 23.03894 5.002230 26.68134 H2O - O 20.29381 1.632880 24.96341 H2O - H 19.99642 1.520550 25.91154 H2O - H 21.26642 1.865260 24.95699 H2O - O 19.77268 9.440340 31.90485 H2O - H 20.09604 10.30549 32.28819 H2O - H 19.36539 9.617980 31.00899 H2O - O 17.80139 11.44904 25.85306 H2O - H 18.26832 12.01455 26.53289 H2O - H 17.22150 10.78762 26.32873 H2O - O 25.31601 18.69886 22.64564 H2O - H 24.35226 18.43912 22.58473 H2O - H 25.38059 19.59276 23.08924 H2O - O 15.72905 23.87318 23.49524 H2O - H 16.45559 23.22893 23.25633 H2O - H 15.01842 23.83113 22.79293 H2O - O 17.04162 26.44916 23.49294 H2O - H 17.05100 26.58178 24.48406 H2O - H 16.57331 25.58968 23.28806 H2O - O 25.81607 11.71069 23.31070 H2O - H 26.69153 11.24556 23.17942 H2O - H 25.61938 12.26064 22.49900 H2O - O 17.58895 6.815260 26.79049 H2O - H 18.09522 6.909010 25.93322 H2O - H 17.42600 5.843820 26.96297 H2O - O 24.02139 10.96124 25.11841 H2O - H 24.56536 11.19569 24.31272 H2O - H 24.63137 10.88566 25.90721 H2O - O 28.21667 10.44538 22.74160 H2O - H 28.78129 10.68130 23.53251 H2O - H 28.37579 9.486220 22.50770 H2O - O 24.67258 6.309490 22.53537 H2O - H 23.98094 5.618110 22.74428 H2O - H 24.34006 7.200470 22.84453 H2O - O 20.89840 9.085710 22.75067 H2O - H 20.34701 8.251650 22.73304 H2O - H 20.28835 9.872390 22.84538 H2O - O 18.93987 11.26933 23.05660 H2O - H 18.38014 11.55104 23.83592 H2O - H 19.20190 12.08328 22.53811 H2O - O 22.48786 14.96848 21.71164 H2O - H 21.79798 15.35550 21.09985 H2O - H 22.68182 15.62951 22.43649 H2O - O 18.79831 22.96494 40.20423 H2O - H 19.67171 23.01531 39.71983 H2O - H 18.06937 23.25365 39.58351 H2O - O 18.10253 15.89271 39.18359 H2O - H 17.43140 15.44340 38.59392 H2O - H 18.44217 16.71051 38.71900 H2O - O 18.34132 18.38599 38.15819 H2O - H 17.35888 18.50758 38.29969 H2O - H 18.83311 18.88868 38.86914 H2O - O 22.51559 4.586000 38.04845 H2O - H 22.88761 5.502750 38.19398 H2O - H 23.15264 3.916280 38.43009 H2O - O 22.01072 6.559180 40.50554 H2O - H 21.67865 7.338670 39.97439 H2O - H 21.70272 6.660220 41.45155 H2O - O 21.02629 18.67021 39.47810 H2O - H 21.06449 18.55027 40.47015 H2O - H 21.18286 17.78454 39.04098 H2O - O 24.98332 19.73987 37.42390 H2O - H 24.64224 20.32187 36.68570 H2O - H 25.81136 20.15326 37.80265 H2O - O 22.61312 24.51928 39.93100 H2O - H 21.99783 23.75798 39.72650 H2O - H 22.78323 25.03034 39.08845 H2O - O 23.58955 1.010930 36.25571 H2O - H 22.77494 1.036150 35.67625 H2O - H 23.37041 1.430180 37.13674 H2O - O 18.64675 7.874330 37.45630 H2O - H 18.09478 7.473760 38.18764 H2O - H 18.77694 7.189080 36.73972 H2O - O 18.82100 13.82240 40.89282 H2O - H 19.81278 13.90420 40.79448 H2O - H 18.38773 14.60165 40.44000 H2O - O 19.79163 15.91809 35.87944 H2O - H 18.83342 16.17662 35.75699 H2O - H 20.36416 16.54850 35.35523 H2O - O 24.38237 17.95135 33.25922 H2O - H 24.11653 16.98735 33.26362 H2O - H 23.64305 18.49051 33.66260 H2O - O 25.11413 26.84154 32.49481 H2O - H 26.07448 27.10655 32.58140 H2O - H 24.72599 27.29698 31.69361 H2O - O 19.03417 5.542680 35.83590 H2O - H 19.11565 4.902330 36.59966 H2O - H 19.78012 5.371790 35.19220 H2O - O 20.58523 5.050360 33.38077 H2O - H 21.23395 4.756710 34.08287 H2O - H 21.01187 5.766380 32.82823 H2O - O 22.11882 4.498320 35.29563 H2O - H 22.23924 4.334580 36.27476 H2O - H 22.65856 3.826310 34.78859 H2O - O 17.48134 6.624480 33.81891 H2O - H 17.39457 5.973450 33.06483 H2O - H 18.36204 6.478790 34.26961 H2O - O 21.41320 16.95522 31.97735 H2O - H 22.01915 16.32799 32.46665 H2O - H 20.95743 17.54643 32.64274 H2O - O 24.00812 21.40092 35.64301 H2O - H 24.88861 21.16138 35.23391 H2O - H 23.94554 22.39664 35.71104 H2O - O 26.97607 17.66848 34.52502 H2O - H 25.98534 17.68401 34.39002 H2O - H 27.41623 17.45955 33.65175 H2O - O 25.41842 25.89065 28.50624 H2O - H 25.08813 24.97643 28.27148 H2O - H 25.04520 26.14821 29.39751 H2O - O 17.91366 4.699890 31.84908 H2O - H 18.73111 4.823250 32.41172 H2O - H 17.83568 5.474350 31.22128 H2O - O 16.55842 3.938800 36.21028 H2O - H 17.23994 3.226750 36.04138 H2O - H 17.02331 4.822570 36.26342 H2O - O 23.02992 10.26103 34.81869 H2O - H 22.86960 9.289730 34.64298 H2O - H 22.85375 10.44614 35.78549 H2O - O 22.95565 7.581540 34.22168 H2O - H 22.59438 7.504160 33.29244 H2O - H 22.37918 7.043350 34.83653 H2O - O 20.51001 18.08911 34.38967 H2O - H 19.71205 18.69160 34.40598 H2O - H 21.33264 18.64797 34.28496 H2O - O 19.78125 19.06739 27.90796 H2O - H 20.61139 19.56688 27.66022 H2O - H 18.99481 19.67448 27.79416 H2O - O 28.34486 22.67909 31.48474 H2O - H 27.93568 23.21250 32.22504 H2O - H 29.01085 22.04409 31.87618 H2O - O 23.92008 26.86658 26.58352 H2O - H 24.66395 26.66275 27.22000 H2O - H 24.23898 26.69609 25.65119 H2O - O 23.88881 24.61603 23.40517 H2O - H 23.09066 25.21026 23.50439 H2O - H 23.83396 24.14876 22.52276 H2O - O 24.33853 1.183330 31.06240 H2O - H 23.37192 1.435330 31.10889 H2O - H 24.77109 1.702950 30.32559 H2O - O 25.84380 1.975470 28.92052 H2O - H 25.96518 2.538690 28.10318 H2O - H 25.67368 1.031420 28.63799 H2O - O 21.70035 2.452860 31.86329 H2O - H 20.81754 1.983450 31.84635 H2O - H 21.56517 3.379160 32.21500 H2O - O 24.85554 11.11131 31.67532 H2O - H 23.99943 11.61467 31.55819 H2O - H 25.04353 11.02002 32.65323 H2O - O 27.11349 7.649420 29.21368 H2O - H 27.16400 6.837550 29.79534 H2O - H 26.31992 8.192530 29.48804 H2O - O 18.80421 12.92320 27.91893 H2O - H 19.23228 13.66180 27.39813 H2O - H 18.73670 13.20252 28.87675 H2O - O 21.67097 24.84511 27.02563 H2O - H 22.44991 25.45610 26.88433 H2O - H 21.95864 23.90732 26.83121 H2O - O 29.19565 24.08952 27.61656 H2O - H 29.21271 25.08349 27.72486 H2O - H 28.26147 23.76581 27.76668 H2O - O 22.92698 8.958620 27.97603 H2O - H 22.59990 9.891510 28.12675 H2O - H 23.54134 8.956940 27.18700 H2O - O 25.40086 10.41654 27.28090 H2O - H 25.46091 11.34983 27.63499 H2O - H 26.22024 9.914460 27.55754 H2O - O 28.60765 14.58511 33.97872 H2O - H 27.99706 15.23376 34.43308 H2O - H 28.10058 14.12095 33.25248 H2O - O 21.75158 11.21477 28.60524 H2O - H 22.21839 11.77873 27.92405 H2O - H 20.91320 10.84977 28.20039 H2O - O 21.84293 16.78888 26.92797 H2O - H 21.54533 17.60633 26.43480 H2O - H 22.31959 17.07142 27.76042 H2O - O 23.79247 19.71756 25.69389 H2O - H 24.30733 19.07948 26.26640 H2O - H 24.40118 20.07858 24.98739 H2O - O 29.19542 20.52705 26.96586 H2O - H 30.15245 20.27378 26.82458 H2O - H 28.75940 20.64618 26.07385 H2O - O 28.24102 3.498060 24.89476 H2O - H 27.94455 4.067570 24.12809 H2O - H 28.81945 4.047030 25.49813 H2O - O 20.59859 6.083400 25.04503 H2O - H 20.65532 5.552360 25.89047 H2O - H 19.78756 5.793280 24.53703 H2O - O 21.29007 11.22631 25.50514 H2O - H 22.14400 10.85149 25.14414 H2O - H 20.75320 10.48064 25.89980 H2O - O 26.58079 14.53845 24.45354 H2O - H 25.70745 14.05550 24.51692 H2O - H 27.17779 14.04175 23.82356 H2O - O 19.09573 23.37062 23.41569 H2O - H 19.09736 24.04082 24.15788 H2O - H 19.10823 23.85792 22.54254 H2O - O 22.20461 4.921340 23.07408 H2O - H 21.85175 5.084420 23.99543 H2O - H 21.66476 5.455900 22.42384 H2O - O 27.11340 1.073690 24.20937 H2O - H 27.64840 1.871810 24.48648 H2O - H 27.14577 0.9952000 23.21298 H2O - O 22.75675 12.50782 22.54051 H2O - H 22.53833 13.41544 22.18202 H2O - H 22.15291 12.31372 23.31362 H2O - O 21.48960 16.32124 38.14714 H2O - H 21.68077 15.41137 38.51538 H2O - H 20.65590 16.27659 37.59674 H2O - O 25.38732 19.34039 40.21077 H2O - H 25.23753 19.63833 39.26801 H2O - H 24.67069 18.68886 40.45968 H2O - O 25.44690 25.97990 39.78670 H2O - H 24.60519 25.73876 40.26981 H2O - H 26.14419 25.29364 39.99370 H2O - O 24.06344 11.80936 39.66037 H2O - H 24.29578 11.63587 40.61741 H2O - H 24.35082 12.73728 39.42294 H2O - O 24.14181 2.510080 39.47865 H2O - H 25.12094 2.711200 39.44958 H2O - H 23.82593 2.586410 40.42437 H2O - O 23.63659 7.166830 38.06143 H2O - H 23.43700 7.377660 39.01835 H2O - H 23.54518 8.003900 37.52203 H2O - O 22.89365 10.03087 37.70325 H2O - H 22.24105 9.589410 38.31906 H2O - H 23.60226 10.47560 38.25105 H2O - O 22.79093 17.58140 29.49625 H2O - H 22.30758 17.65137 30.36888 H2O - H 23.09396 18.49423 29.22255 H2O - O 24.01481 17.34030 37.84743 H2O - H 23.05586 17.39273 38.12610 H2O - H 24.34081 18.26313 37.64218 H2O - O 26.76956 23.25781 33.85946 H2O - H 27.70303 23.16512 34.20592 H2O - H 26.14598 23.34816 34.63598 H2O - O 27.50157 25.42822 36.30195 H2O - H 26.53862 25.59651 36.09121 H2O - H 28.03018 26.24248 36.06206 H2O - O 19.60109 0.6254300 32.52369 H2O - H 19.63998 -0.3532900 32.72521 H2O - H 18.85193 0.7920800 31.88260 H2O - O 26.36500 2.807340 37.22418 H2O - H 25.91702 3.643390 36.90743 H2O - H 26.65262 2.936540 38.17317 H2O - O 26.10993 6.003750 40.35577 H2O - H 25.27189 5.975720 40.90065 H2O - H 25.99943 6.683710 39.63089 H2O - O 21.61471 13.86249 39.51134 H2O - H 22.40567 13.48528 39.99311 H2O - H 21.47842 13.34776 38.66489 H2O - O 21.60095 13.98589 35.51656 H2O - H 21.45159 13.19838 36.11450 H2O - H 20.77493 14.54952 35.51498 H2O - O 25.85234 18.99583 31.39160 H2O - H 26.77707 18.61729 31.43145 H2O - H 25.30607 18.58748 32.12294 H2O - O 29.63271 20.55938 32.57920 H2O - H 30.21749 19.75460 32.47742 H2O - H 29.46398 20.71305 33.55281 H2O - O 27.92781 26.90483 28.26863 H2O - H 26.99455 26.54610 28.25018 H2O - H 28.28702 26.91436 27.33543 H2O - O 21.82660 1.298560 34.53175 H2O - H 21.11907 1.013990 33.88490 H2O - H 22.46773 1.904510 34.06081 H2O - O 22.18450 6.505920 29.11797 H2O - H 21.99694 5.800650 28.43429 H2O - H 22.31807 7.379610 28.65018 H2O - O 29.55566 9.032400 32.41082 H2O - H 28.95013 9.778300 32.68823 H2O - H 29.20465 8.175830 32.78908 H2O - O 21.22955 12.03127 37.22066 H2O - H 21.92290 11.43928 37.63155 H2O - H 20.43983 11.47291 36.96653 H2O - O 26.03815 13.54402 35.34056 H2O - H 25.34219 13.95517 35.92929 H2O - H 26.86418 14.10637 35.37834 H2O - O 25.31812 16.23847 29.50161 H2O - H 24.65365 16.97710 29.38799 H2O - H 25.89000 16.19177 28.68260 H2O - O 26.24825 20.39304 34.61752 H2O - H 26.64433 19.48467 34.75167 H2O - H 26.98610 21.04043 34.42659 H2O - O 28.85637 2.375900 33.70931 H2O - H 28.46482 1.941170 34.52029 H2O - H 28.32601 2.098500 32.90820 H2O - O 24.89761 8.923350 29.84337 H2O - H 24.08210 8.973900 29.26683 H2O - H 24.93410 9.738990 30.42079 H2O - O 28.59528 11.89068 29.24397 H2O - H 28.85301 12.72683 28.75978 H2O - H 29.42708 11.42305 29.54303 H2O - O 25.73183 17.81558 26.59297 H2O - H 26.41878 18.18249 25.96569 H2O - H 25.67191 16.82613 26.46104 H2O - O 26.30661 15.05237 27.10375 H2O - H 26.20566 15.03663 26.10898 H2O - H 27.13694 14.55270 27.35051 H2O - O 28.92856 17.85500 29.49677 H2O - H 29.75541 18.39605 29.65037 H2O - H 28.26707 18.41382 28.99662 H2O - O 25.71732 3.267750 26.31921 H2O - H 26.60362 3.315690 25.85859 H2O - H 25.20546 4.103190 26.11908 H2O - O 23.08290 1.999030 26.05029 H2O - H 22.83924 1.058500 26.28704 H2O - H 24.07757 2.093480 26.09154 H2O - O 24.11840 6.554470 31.07210 H2O - H 24.62643 7.382170 30.83374 H2O - H 23.52346 6.310730 30.30618 H2O - O 25.17569 13.03608 28.40716 H2O - H 24.18475 13.10009 28.52524 H2O - H 25.50743 13.88995 28.00610 H2O - O 27.03497 17.17989 24.23978 H2O - H 26.89379 16.19290 24.31668 H2O - H 26.39951 17.54338 23.55855 H2O - O 24.22468 5.838200 25.77704 H2O - H 25.15256 6.133160 26.00519 H2O - H 23.80683 6.523890 25.18103 H2O - O 26.60828 6.268920 26.86726 H2O - H 27.50490 6.607640 26.58205 H2O - H 26.43240 6.573720 27.80330 H2O - O 28.17497 13.64304 22.14333 H2O - H 28.41871 12.78170 21.69760 H2O - H 28.78498 14.36164 21.80941 H2O - O 29.15612 26.25641 24.24392 H2O - H 28.46027 26.97450 24.25606 H2O - H 29.88651 26.52716 23.61685 H2O - O 23.62758 8.698340 23.08108 H2O - H 22.68509 8.727290 22.74810 H2O - H 23.85899 9.590520 23.46896 H2O - O 28.63765 23.76408 23.36671 H2O - H 28.28547 24.19161 22.53414 H2O - H 28.97122 24.48044 23.97954 H2O - O 26.17626 2.698120 21.65899 H2O - H 25.21431 2.485020 21.82998 H2O - H 26.38164 2.508920 20.69877 H2O - O 27.36109 5.103840 22.73327 H2O - H 27.27416 4.174660 22.37401 H2O - H 26.44690 5.461860 22.92323 H2O - O 27.97422 24.65816 40.82823 H2O - H 28.50417 23.95423 40.35532 H2O - H 28.60462 25.25987 41.31869 H2O - O 27.92313 18.35457 40.60091 H2O - H 26.99198 18.52285 40.92441 H2O - H 28.17924 19.08305 39.96552 H2O - O 25.41407 9.140380 39.98652 H2O - H 25.93550 8.991850 40.82680 H2O - H 26.04312 9.116980 39.20950 H2O - O 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40.44000 H2O + O 19.79163 15.91809 35.87944 H2O + H 18.83342 16.17662 35.75699 H2O + H 20.36416 16.54850 35.35523 H2O + O 24.38237 17.95135 33.25922 H2O + H 24.11653 16.98735 33.26362 H2O + H 23.64305 18.49051 33.66260 H2O + O 25.11413 26.84154 32.49481 H2O + H 26.07448 27.10655 32.58140 H2O + H 24.72599 27.29698 31.69361 H2O + O 19.03417 5.542680 35.83590 H2O + H 19.11565 4.902330 36.59966 H2O + H 19.78012 5.371790 35.19220 H2O + O 20.58523 5.050360 33.38077 H2O + H 21.23395 4.756710 34.08287 H2O + H 21.01187 5.766380 32.82823 H2O + O 22.11882 4.498320 35.29563 H2O + H 22.23924 4.334580 36.27476 H2O + H 22.65856 3.826310 34.78859 H2O + O 17.48134 6.624480 33.81891 H2O + H 17.39457 5.973450 33.06483 H2O + H 18.36204 6.478790 34.26961 H2O + O 21.41320 16.95522 31.97735 H2O + H 22.01915 16.32799 32.46665 H2O + H 20.95743 17.54643 32.64274 H2O + O 24.00812 21.40092 35.64301 H2O + H 24.88861 21.16138 35.23391 H2O + H 23.94554 22.39664 35.71104 H2O + O 26.97607 17.66848 34.52502 H2O + H 25.98534 17.68401 34.39002 H2O + H 27.41623 17.45955 33.65175 H2O + O 25.41842 25.89065 28.50624 H2O + H 25.08813 24.97643 28.27148 H2O + H 25.04520 26.14821 29.39751 H2O + O 17.91366 4.699890 31.84908 H2O + H 18.73111 4.823250 32.41172 H2O + H 17.83568 5.474350 31.22128 H2O + O 16.55842 3.938800 36.21028 H2O + H 17.23994 3.226750 36.04138 H2O + H 17.02331 4.822570 36.26342 H2O + O 23.02992 10.26103 34.81869 H2O + H 22.86960 9.289730 34.64298 H2O + H 22.85375 10.44614 35.78549 H2O + O 22.95565 7.581540 34.22168 H2O + H 22.59438 7.504160 33.29244 H2O + H 22.37918 7.043350 34.83653 H2O + O 20.51001 18.08911 34.38967 H2O + H 19.71205 18.69160 34.40598 H2O + H 21.33264 18.64797 34.28496 H2O + O 19.78125 19.06739 27.90796 H2O + H 20.61139 19.56688 27.66022 H2O + H 18.99481 19.67448 27.79416 H2O + O 28.34486 22.67909 31.48474 H2O + H 27.93568 23.21250 32.22504 H2O + H 29.01085 22.04409 31.87618 H2O + O 23.92008 26.86658 26.58352 H2O + H 24.66395 26.66275 27.22000 H2O + H 24.23898 26.69609 25.65119 H2O + O 23.88881 24.61603 23.40517 H2O + H 23.09066 25.21026 23.50439 H2O + H 23.83396 24.14876 22.52276 H2O + O 24.33853 1.183330 31.06240 H2O + H 23.37192 1.435330 31.10889 H2O + H 24.77109 1.702950 30.32559 H2O + O 25.84380 1.975470 28.92052 H2O + H 25.96518 2.538690 28.10318 H2O + H 25.67368 1.031420 28.63799 H2O + O 21.70035 2.452860 31.86329 H2O + H 20.81754 1.983450 31.84635 H2O + H 21.56517 3.379160 32.21500 H2O + O 24.85554 11.11131 31.67532 H2O + H 23.99943 11.61467 31.55819 H2O + H 25.04353 11.02002 32.65323 H2O + O 27.11349 7.649420 29.21368 H2O + H 27.16400 6.837550 29.79534 H2O + H 26.31992 8.192530 29.48804 H2O + O 18.80421 12.92320 27.91893 H2O + H 19.23228 13.66180 27.39813 H2O + H 18.73670 13.20252 28.87675 H2O + O 21.67097 24.84511 27.02563 H2O + H 22.44991 25.45610 26.88433 H2O + H 21.95864 23.90732 26.83121 H2O + O 29.19565 24.08952 27.61656 H2O + H 29.21271 25.08349 27.72486 H2O + H 28.26147 23.76581 27.76668 H2O + O 22.92698 8.958620 27.97603 H2O + H 22.59990 9.891510 28.12675 H2O + H 23.54134 8.956940 27.18700 H2O + O 25.40086 10.41654 27.28090 H2O + H 25.46091 11.34983 27.63499 H2O + H 26.22024 9.914460 27.55754 H2O + O 28.60765 14.58511 33.97872 H2O + H 27.99706 15.23376 34.43308 H2O + H 28.10058 14.12095 33.25248 H2O + O 21.75158 11.21477 28.60524 H2O + H 22.21839 11.77873 27.92405 H2O + H 20.91320 10.84977 28.20039 H2O + O 21.84293 16.78888 26.92797 H2O + H 21.54533 17.60633 26.43480 H2O + H 22.31959 17.07142 27.76042 H2O + O 23.79247 19.71756 25.69389 H2O + H 24.30733 19.07948 26.26640 H2O + H 24.40118 20.07858 24.98739 H2O + O 29.19542 20.52705 26.96586 H2O + H 30.15245 20.27378 26.82458 H2O + H 28.75940 20.64618 26.07385 H2O + O 28.24102 3.498060 24.89476 H2O + H 27.94455 4.067570 24.12809 H2O + H 28.81945 4.047030 25.49813 H2O + O 20.59859 6.083400 25.04503 H2O + H 20.65532 5.552360 25.89047 H2O + H 19.78756 5.793280 24.53703 H2O + O 21.29007 11.22631 25.50514 H2O + H 22.14400 10.85149 25.14414 H2O + H 20.75320 10.48064 25.89980 H2O + O 26.58079 14.53845 24.45354 H2O + H 25.70745 14.05550 24.51692 H2O + H 27.17779 14.04175 23.82356 H2O + O 19.09573 23.37062 23.41569 H2O + H 19.09736 24.04082 24.15788 H2O + H 19.10823 23.85792 22.54254 H2O + O 22.20461 4.921340 23.07408 H2O + H 21.85175 5.084420 23.99543 H2O + H 21.66476 5.455900 22.42384 H2O + O 27.11340 1.073690 24.20937 H2O + H 27.64840 1.871810 24.48648 H2O + H 27.14577 0.9952000 23.21298 H2O + O 22.75675 12.50782 22.54051 H2O + H 22.53833 13.41544 22.18202 H2O + H 22.15291 12.31372 23.31362 H2O + O 21.48960 16.32124 38.14714 H2O + H 21.68077 15.41137 38.51538 H2O + H 20.65590 16.27659 37.59674 H2O + O 25.38732 19.34039 40.21077 H2O + H 25.23753 19.63833 39.26801 H2O + H 24.67069 18.68886 40.45968 H2O + O 25.44690 25.97990 39.78670 H2O + H 24.60519 25.73876 40.26981 H2O + H 26.14419 25.29364 39.99370 H2O + O 24.06344 11.80936 39.66037 H2O + H 24.29578 11.63587 40.61741 H2O + H 24.35082 12.73728 39.42294 H2O + O 24.14181 2.510080 39.47865 H2O + H 25.12094 2.711200 39.44958 H2O + H 23.82593 2.586410 40.42437 H2O + O 23.63659 7.166830 38.06143 H2O + H 23.43700 7.377660 39.01835 H2O + H 23.54518 8.003900 37.52203 H2O + O 22.89365 10.03087 37.70325 H2O + H 22.24105 9.589410 38.31906 H2O + H 23.60226 10.47560 38.25105 H2O + O 22.79093 17.58140 29.49625 H2O + H 22.30758 17.65137 30.36888 H2O + H 23.09396 18.49423 29.22255 H2O + O 24.01481 17.34030 37.84743 H2O + H 23.05586 17.39273 38.12610 H2O + H 24.34081 18.26313 37.64218 H2O + O 26.76956 23.25781 33.85946 H2O + H 27.70303 23.16512 34.20592 H2O + H 26.14598 23.34816 34.63598 H2O + O 27.50157 25.42822 36.30195 H2O + H 26.53862 25.59651 36.09121 H2O + H 28.03018 26.24248 36.06206 H2O + O 19.60109 0.6254300 32.52369 H2O + H 19.63998 -0.3532900 32.72521 H2O + H 18.85193 0.7920800 31.88260 H2O + O 26.36500 2.807340 37.22418 H2O + H 25.91702 3.643390 36.90743 H2O + H 26.65262 2.936540 38.17317 H2O + O 26.10993 6.003750 40.35577 H2O + H 25.27189 5.975720 40.90065 H2O + H 25.99943 6.683710 39.63089 H2O + O 21.61471 13.86249 39.51134 H2O + H 22.40567 13.48528 39.99311 H2O + H 21.47842 13.34776 38.66489 H2O + O 21.60095 13.98589 35.51656 H2O + H 21.45159 13.19838 36.11450 H2O + H 20.77493 14.54952 35.51498 H2O + O 25.85234 18.99583 31.39160 H2O + H 26.77707 18.61729 31.43145 H2O + H 25.30607 18.58748 32.12294 H2O + O 29.63271 20.55938 32.57920 H2O + H 30.21749 19.75460 32.47742 H2O + H 29.46398 20.71305 33.55281 H2O + O 27.92781 26.90483 28.26863 H2O + H 26.99455 26.54610 28.25018 H2O + H 28.28702 26.91436 27.33543 H2O + O 21.82660 1.298560 34.53175 H2O + H 21.11907 1.013990 33.88490 H2O + H 22.46773 1.904510 34.06081 H2O + O 22.18450 6.505920 29.11797 H2O + H 21.99694 5.800650 28.43429 H2O + H 22.31807 7.379610 28.65018 H2O + O 29.55566 9.032400 32.41082 H2O + H 28.95013 9.778300 32.68823 H2O + H 29.20465 8.175830 32.78908 H2O + O 21.22955 12.03127 37.22066 H2O + H 21.92290 11.43928 37.63155 H2O + H 20.43983 11.47291 36.96653 H2O + O 26.03815 13.54402 35.34056 H2O + H 25.34219 13.95517 35.92929 H2O + H 26.86418 14.10637 35.37834 H2O + O 25.31812 16.23847 29.50161 H2O + H 24.65365 16.97710 29.38799 H2O + H 25.89000 16.19177 28.68260 H2O + O 26.24825 20.39304 34.61752 H2O + H 26.64433 19.48467 34.75167 H2O + H 26.98610 21.04043 34.42659 H2O + O 28.85637 2.375900 33.70931 H2O + H 28.46482 1.941170 34.52029 H2O + H 28.32601 2.098500 32.90820 H2O + O 24.89761 8.923350 29.84337 H2O + H 24.08210 8.973900 29.26683 H2O + H 24.93410 9.738990 30.42079 H2O + O 28.59528 11.89068 29.24397 H2O + H 28.85301 12.72683 28.75978 H2O + H 29.42708 11.42305 29.54303 H2O + O 25.73183 17.81558 26.59297 H2O + H 26.41878 18.18249 25.96569 H2O + H 25.67191 16.82613 26.46104 H2O + O 26.30661 15.05237 27.10375 H2O + H 26.20566 15.03663 26.10898 H2O + H 27.13694 14.55270 27.35051 H2O + O 28.92856 17.85500 29.49677 H2O + H 29.75541 18.39605 29.65037 H2O + H 28.26707 18.41382 28.99662 H2O + O 25.71732 3.267750 26.31921 H2O + H 26.60362 3.315690 25.85859 H2O + H 25.20546 4.103190 26.11908 H2O + O 23.08290 1.999030 26.05029 H2O + H 22.83924 1.058500 26.28704 H2O + H 24.07757 2.093480 26.09154 H2O + O 24.11840 6.554470 31.07210 H2O + H 24.62643 7.382170 30.83374 H2O + H 23.52346 6.310730 30.30618 H2O + O 25.17569 13.03608 28.40716 H2O + H 24.18475 13.10009 28.52524 H2O + H 25.50743 13.88995 28.00610 H2O + O 27.03497 17.17989 24.23978 H2O + H 26.89379 16.19290 24.31668 H2O + H 26.39951 17.54338 23.55855 H2O + O 24.22468 5.838200 25.77704 H2O + H 25.15256 6.133160 26.00519 H2O + H 23.80683 6.523890 25.18103 H2O + O 26.60828 6.268920 26.86726 H2O + H 27.50490 6.607640 26.58205 H2O + H 26.43240 6.573720 27.80330 H2O + O 28.17497 13.64304 22.14333 H2O + H 28.41871 12.78170 21.69760 H2O + H 28.78498 14.36164 21.80941 H2O + O 29.15612 26.25641 24.24392 H2O + H 28.46027 26.97450 24.25606 H2O + H 29.88651 26.52716 23.61685 H2O + O 23.62758 8.698340 23.08108 H2O + H 22.68509 8.727290 22.74810 H2O + H 23.85899 9.590520 23.46896 H2O + O 28.63765 23.76408 23.36671 H2O + H 28.28547 24.19161 22.53414 H2O + H 28.97122 24.48044 23.97954 H2O + O 26.17626 2.698120 21.65899 H2O + H 25.21431 2.485020 21.82998 H2O + H 26.38164 2.508920 20.69877 H2O + O 27.36109 5.103840 22.73327 H2O + H 27.27416 4.174660 22.37401 H2O + H 26.44690 5.461860 22.92323 H2O + O 27.97422 24.65816 40.82823 H2O + H 28.50417 23.95423 40.35532 H2O + H 28.60462 25.25987 41.31869 H2O + O 27.92313 18.35457 40.60091 H2O + H 26.99198 18.52285 40.92441 H2O + H 28.17924 19.08305 39.96552 H2O + O 25.41407 9.140380 39.98652 H2O + H 25.93550 8.991850 40.82680 H2O + H 26.04312 9.116980 39.20950 H2O + O 26.33633 13.83665 39.45381 H2O + H 26.67469 14.73452 39.17214 H2O + H 26.64056 13.15520 38.78817 H2O + O 26.70968 16.85109 38.62764 H2O + H 25.85468 17.27426 38.32779 H2O + H 27.14032 17.44386 39.30822 H2O + O 27.49928 0.9679000 35.81874 H2O + H 27.08548 1.758250 36.27054 H2O + H 26.77096 0.3545600 35.51319 H2O + O 28.97687 6.030050 40.91367 H2O + H 28.87500 6.273840 41.87814 H2O + H 28.07360 5.824890 40.53684 H2O + O 24.21806 14.73659 36.70675 H2O + H 23.29527 14.72058 36.32177 H2O + H 24.33817 15.58735 37.21839 H2O + O 23.18567 15.21323 33.12660 H2O + H 24.07432 14.92430 32.77048 H2O + H 23.01488 14.73717 33.98927 H2O + O 26.79105 21.26214 38.50416 H2O + H 26.44901 21.64330 39.36307 H2O + H 27.21410 21.99603 37.97272 H2O + O 28.57742 23.03003 37.54775 H2O + H 28.14548 23.75674 37.01359 H2O + H 29.54183 23.25863 37.68064 H2O + O 28.55048 6.003730 37.25011 H2O + H 28.86131 5.730930 36.33964 H2O + H 27.55846 5.887670 37.29925 H2O + O 27.89055 11.00167 33.12928 H2O + H 27.94890 11.72365 32.43983 H2O + H 27.02694 11.09870 33.62401 H2O + O 27.84170 17.14748 32.00740 H2O + H 28.38713 17.43063 31.21852 H2O + H 27.26761 16.37353 31.74014 H2O + O 24.09612 3.143040 34.19670 H2O + H 24.68885 2.708920 34.87509 H2O + H 24.64026 3.359890 33.38622 H2O + O 25.88734 5.546010 36.88319 H2O + H 25.08054 5.908020 37.35012 H2O + H 25.79459 5.716660 35.90224 H2O + &END COORD + &TOPOLOGY + CONN_FILE wat8192.psf + CONNECTIVITY PSF + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM FIST + PROJECT water512 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water_1.inp b/tests/Fist/water_1.inp index 51b2a2fef2..a8a9dc4719 100644 --- a/tests/Fist/water_1.inp +++ b/tests/Fist/water_1.inp @@ -1,50 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water512 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE debug -&END - RUN_TYPE md -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file sample_pdb/water_1.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE sample_pdb/water_1.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water512 + RUN_TYPE debug +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water_2.inp b/tests/Fist/water_2.inp index 6452744501..d69639c017 100644 --- a/tests/Fist/water_2.inp +++ b/tests/Fist/water_2.inp @@ -1,49 +1,56 @@ -&CP2K - PROGRAM FIST - PROJECT water512 - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE debug -&END - RUN_TYPE md -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 100 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - - print files 2 - print screen 1 -&END - -&TOPOLOGY - coord_file sample_pdb/water_2.pdb - coordinate pdb -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM sample_pot/water.pot - CHARGES - OT -0.8476 - HT 0.4238 - END CHARGE -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END +&FORCE_EVAL + &MM + &FORCEFIELD + parmfile sample_pot/water.pot + parmtype CHM + &CHARGE + ATOM OT + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM HT + CHARGE 0.4238 + &END CHARGE + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &TOPOLOGY + COORD_FILE sample_pdb/water_2.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT water512 + RUN_TYPE debug +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/Fist/water_IPBV.inp b/tests/Fist/water_IPBV.inp index 8e8b701c2e..2d57f72d83 100644 --- a/tests/Fist/water_IPBV.inp +++ b/tests/Fist/water_IPBV.inp @@ -1,72 +1,92 @@ -&CP2K - PROGRAM FIST - PROJECT IPBV - IOLEVEL 1 - FFTLIB FFTW - RUN_TYPE MD -&END -&MD - ensemble: npt_i ensemble type (nve,nvt,npt_i,npt_f) - steps: 3000 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: all start type (init,pos,posvel) - constraints on - nose_parameter: & - length: 3 & - Yoshida: 3 & - timecon: 1000 fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000 fs - print files 10 - print screen 10 -&END - -&TOPOLOGY - coord_file ipbv.pdb - coordinate pdb - connectivity PSF - CONN_FILE ipbv.psf - NHCOPT MOLECULE -&END - DUMP_TOP - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 25 4 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.87366 1.87366 2.982877 -&END - -&FORCE_FIELD - charges - O -0.7699784 - H 0.3849892 - end - bonds - harmonic O H 0.0 0.0 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - IPBV O O 7.8 - IPBV H O 7.8 - IPBV H H 7.8 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&PRINT - no_atomic_coordinates -&END +&FORCE_EVAL + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0.0 + R0 0.0 + &END BOND + &CHARGE + ATOM O + CHARGE -0.7699784 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.3849892 + &END CHARGE + &NONBONDED + &IPBV + atom O O + RCUT 7.8 + &END IPBV + &IPBV + atom H O + RCUT 7.8 + &END IPBV + &IPBV + atom H H + RCUT 7.8 + &END IPBV + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 25 + O_SPLINE 4 + &END EWALD + &END POISSON_MM + &END MM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.87366 1.87366 2.982877 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &TOPOLOGY + CONN_FILE ipbv.psf + CONNECTIVITY PSF + COORD_FILE ipbv.pdb + COORDINATE pdb + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM FIST + PROJECT IPBV + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NPT_I + STEPS 3000 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART ALL + &BAROSTAT + PRESSURE 0. + TIMECON 1000 + &END BAROSTAT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/KG/regtest/h2o.inp b/tests/KG/regtest/h2o.inp index 09e48c323f..a11879c247 100644 --- a/tests/KG/regtest/h2o.inp +++ b/tests/KG/regtest/h2o.inp @@ -1,86 +1,68 @@ -&CP2K - PROJECT h2o - PROGRAM kg - IOLEVEL 4 - RUN_TYPE MD - FFTLIB FFTSG -&END - -&DFT -X-FUNCTIONAL none -C-FUNCTIONAL pade -KE-FUNCTIONAL llp -density_cutoff 1.0E-10 -gradient_cutoff 1.0E-10 -&END - -&KG - cutoff 40.0 - eps_core_charge 1.0E-96 - eps_ppl 1.0E-96 - eps_pgf_orb 1.0E-10 - eps_gvg_rspace 1.0E-10 - eps_rho 1.0E-10 - method KG_NOPOL - ngrid_level 1 -&END - -&CONSTRAINTS - g3x3 add 1 1 2 3 1.872719336 1.872719336 2.981376694 -&END CONSTRAINTS - -&PRINT low -BASIS_SET -CORE_CHARGE_RADII -RADII -POTENTIALS -PW_GRID_INFORMATION -CUBE -&END - -&KIND O -BASIS_SET KG-FEDPD-BARKER -POTENTIAL ELP -&END - -&KIND H -BASIS_SET KG-FEDPD-BARKER -POTENTIAL ELP -&END - - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 1.0 fs time step [fs] - temperature: 300.0000 temperature [K] - restart: init start type (pos,posvel) -output_format: atomic - constraints: on - nose_parameter & - length: 1 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000. - print files 1 - print screen 1 -&END - -&CELL - UNIT ANGSTROM - ABC 7.0 7.0 7.0 - SUBCELLS 0. -&END - -&COORD - O .00000000 .00000000 .00000000 H2O - H .99100000 .00000000 .00000000 H2O - H -.26483324 .95495778 .00000000 H2O - O .00000000 .00000000 3.09649992 H2O - H .99100000 .00000000 3.09649992 H2O - H -.26483324 .95495778 3.09649992 H2O -&END +&FORCE_EVAL + &DFT + C-FUNCTIONAL pade + KE-FUNCTIONAL llp + X-FUNCTIONAL none + &XC + DENSITY_CUTOFF 1.0E-10 + GRADIENT_CUTOFF 1.0E-10 + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.0 7.0 7.0 + SUBCELLS 0. + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.872719336 1.872719336 2.981376694 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O .00000000 .00000000 .00000000 H2O + H .99100000 .00000000 .00000000 H2O + H -.26483324 .95495778 .00000000 H2O + O .00000000 .00000000 3.09649992 H2O + H .99100000 .00000000 3.09649992 H2O + H -.26483324 .95495778 3.09649992 H2O + &END COORD + &KIND O + BASIS_SET KG-FEDPD-BARKER + POTENTIAL ELP + &END KIND + &KIND H + BASIS_SET KG-FEDPD-BARKER + POTENTIAL ELP + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM kg + PROJECT h2o + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 2 + TIMESTEP 1.0 + TEMPERATURE 300.0000 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/KG/regtest/kg_gpw_1H2O_TF.inp b/tests/KG/regtest/kg_gpw_1H2O_TF.inp index 4e60f1ec84..83e64155c3 100644 --- a/tests/KG/regtest/kg_gpw_1H2O_TF.inp +++ b/tests/KG/regtest/kg_gpw_1H2O_TF.inp @@ -1,56 +1,43 @@ -&CP2K - PROGRAM Kim-Gordon - PROJECT H2O - FFTLIB FFTSG - RUN_TYPE WAVEFUNCTION_OPTIMIZATION -&END - -&IO - BASIS_SET_FILE_NAME ./QS_BASIS_SET - POTENTIAL_FILE_NAME ./QS_POTENTIAL -&END - -&DFT - FUNCTIONAL Pade - KE-FUNCTIONAL TF -&END - -&KG - METHOD KG_GPW - CUTOFF 10 - NGRID 1 - EXTRAPOLATION USE_GUESS -&END - -&SCF - GUESS ATOMIC - EPS_SCF 5.0E-4 - MAX_SCF 5 - MIXING 0.4 - EPS_DIIS 0.4 -&END - -&PRINT medium -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -1.583 5.333 1.560 H2O - H -0.777 5.331 0.943 H2O - H -2.081 4.589 1.176 H2O -&END +&FORCE_EVAL + &DFT + KE-FUNCTIONAL TF + &SCF + EPS_DIIS 0.4 + EPS_SCF 5.0E-4 + MAX_SCF 5 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -1.583 5.333 1.560 H2O + H -0.777 5.331 0.943 H2O + H -2.081 4.589 1.176 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Kim-Gordon + PROJECT H2O + RUN_TYPE WAVEFUNCTION_OPTIMIZATION + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/KG/regtest/kg_gpw_2H2O_llp.inp b/tests/KG/regtest/kg_gpw_2H2O_llp.inp index 0b9e6406d4..286d5eeca7 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_llp.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_llp.inp @@ -1,68 +1,54 @@ -&CP2K - PROGRAM Kim-Gordon - PROJECT H2O - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&IO - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME QS_POTENTIAL -&END - -&DFT - FUNCTIONAL BP - KE-FUNCTIONAL LLP - XC_SMOOTH_RHO NN10 - XC_DERIV NN6_SMOOTH -&END - - -&KG - METHOD KG_GPW - CUTOFF 50 - NGRID 1 - EXTRAPOLATION USE_PREV_P -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - MAX_SCF 2 -&END - -&PRINT medium - COORD - DISTANCES - CELL -&END - -&GEOOPT - MAX_ITER 1 -&END - -&KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-BP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-BP-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - O -1.7337966306 5.3885627144 1.7224082741 H2O - H -1.0348039486 5.2693826598 1.0344579918 H2O - H -2.5047943630 4.9619148224 1.2901395183 H2O - O 0.0562938540 4.0497886321 -0.0583389488 H2O - H 0.0641138350 3.2566608292 0.5181946353 H2O - H 0.5003075125 3.7477489178 -0.8791401554 H2O -&END +&FORCE_EVAL + &DFT + KE-FUNCTIONAL LLP + &SCF + EPS_DIIS 0.4 + MAX_SCF 2 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL BP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN6_SMOOTH + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O -1.7337966306 5.3885627144 1.7224082741 H2O + H -1.0348039486 5.2693826598 1.0344579918 H2O + H -2.5047943630 4.9619148224 1.2901395183 H2O + O 0.0562938540 4.0497886321 -0.0583389488 H2O + H 0.0641138350 3.2566608292 0.5181946353 H2O + H 0.5003075125 3.7477489178 -0.8791401554 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-BP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-BP-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Kim-Gordon + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + &END GEOOPT +&END MOTION diff --git a/tests/KG/regtest/kg_gpw_2H2O_llp_new.inp b/tests/KG/regtest/kg_gpw_2H2O_llp_new.inp index 78adaf2729..7b3a177bbc 100644 --- a/tests/KG/regtest/kg_gpw_2H2O_llp_new.inp +++ b/tests/KG/regtest/kg_gpw_2H2O_llp_new.inp @@ -1,79 +1,70 @@ -&GLOBAL - PROGRAM Kim_Gordon - PROJECT H2O - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - MAX_SCF 2 -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME QS_POTENTIAL + &MGRID + CUTOFF 50 + NGRIDS 1 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_P + METHOD KG_GPW + &END QS + &SCF + EPS_DIIS 0.4 + MAX_SCF 2 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &BECKE88 - &END - &P86C - &END + &END BECKE88 &KE_GGA FUNCTIONAL LLP - &END - &END + &END KE_GGA + &P86C + &END P86C + &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN6_SMOOTH + XC_DERIV NN6_SMOOTH XC_SMOOTH_RHO NN10 - &END - &END - &QS - METHOD KG_GPW - EXTRAPOLATION USE_PREV_P - &END - &MGRID - CUTOFF 50 - NGRIDS 1 - &END - &END SECTION DFT + &END XC_GRID + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &COORD + O -1.7337966306 5.3885627144 1.7224082741 H2O + H -1.0348039486 5.2693826598 1.0344579918 H2O + H -2.5047943630 4.9619148224 1.2901395183 H2O + O 0.0562938540 4.0497886321 -0.0583389488 H2O + H 0.0641138350 3.2566608292 0.5181946353 H2O + H 0.5003075125 3.7477489178 -0.8791401554 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-BP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-BP-q6 + &END KIND &END SUBSYS &END FORCE_EVAL - -&PRINT medium - COORD - DISTANCES - CELL -&END - -&GEOOPT - MAX_ITER 1 -&END - -&KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-BP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-BP-q6 -&END - -&COORD - O -1.7337966306 5.3885627144 1.7224082741 H2O - H -1.0348039486 5.2693826598 1.0344579918 H2O - H -2.5047943630 4.9619148224 1.2901395183 H2O - O 0.0562938540 4.0497886321 -0.0583389488 H2O - H 0.0641138350 3.2566608292 0.5181946353 H2O - H 0.5003075125 3.7477489178 -0.8791401554 H2O -&END +&GLOBAL + FFTLIB FFTSG + PROGRAM Kim_Gordon + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + &END GEOOPT +&END MOTION diff --git a/tests/KG/regtest/nai-0.inp b/tests/KG/regtest/nai-0.inp index 9c8cf7fb66..afbcc615b7 100644 --- a/tests/KG/regtest/nai-0.inp +++ b/tests/KG/regtest/nai-0.inp @@ -1,116 +1,71 @@ -&CP2K - PROJECT nai - PROGRAM kg - IOLEVEL 4 - RUN_TYPE WFN_OPT - FFTLIB FFTSG -&END - -&DFT -X-FUNCTIONAL none -C-FUNCTIONAL pade -KE-FUNCTIONAL tf -density_cutoff 1.0E-10 -gradient_cutoff 1.0E-10 -&END - -&TOPOLOGY -nhcopt GLOBAL -&END - -&KG - cutoff 20.0 - eps_core_charge 1.0E-96 - eps_ppl 1.0E-96 - eps_pgf_orb 1.0E-16 - eps_gvg_rspace 1.0E-16 - eps_rho 1.0E-16 - method KG_POL - ngrid_level 1 -&END - - -&PRINT low -BASIS_SET -CORE_CHARGE_RADII -RADII -POTENTIALS -PW_GRID_INFORMATION -CUBE -&END - -&KIND Na -BASIS_SET KG-PDM-CPMD -POTENTIAL ELP -&END - -&KIND I -BASIS_SET KG-PDM-CPMD -AUX_BASIS_SET I_DRHO -POTENTIAL ELP -&END - -&SCF - GUESS atomic - EPS_SCF 1.0E-5 - MAX_SCF 300 - MAX_DIIS 5 - WRITE_RESTART_EACH 100 -&END - -&MD_NEW - timestep 1.0 - ensemble nvt - temperature 300.0000 - restart init - steps 10 -&KG_COEFF - ENSEMBLE NVT - NHCOPT GLOBAL - storage global - temperature 2.0 - mass 250.0 - RESTART posvel - &NOSE - length 1 - Yoshida 3 - timeconstant 100. - mts 2 - &END -&END -&END - - -&MD - output_format: atomic - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 0.5 fs time step [fs] - temperature: 300.0000 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.e-10 - nose_parameter & - length: 1 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 - barostat_parameter: & - pressure: 0. & - timecon: 1000. - print files 1 - print screen 1 -&END - -&CELL - UNIT ANGSTROM - ABC 7.940 7.940 7.940 - SUBCELLS 0. -&END - -&COORD - I 0.05444808 -0.15740044 0.24414683 - Na 3.31665718 -0.15142475 -0.25449516 -&END -bondparm COVALENT 0.01 +&FORCE_EVAL + &DFT + C-FUNCTIONAL pade + KE-FUNCTIONAL tf + X-FUNCTIONAL none + &SCF + EPS_SCF 1.0E-5 + MAX_DIIS 5 + MAX_SCF 300 + SCF_GUESS atomic + WRITE_RESTART_EACH 100 + &END SCF + &XC + DENSITY_CUTOFF 1.0E-10 + GRADIENT_CUTOFF 1.0E-10 + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.940 7.940 7.940 + SUBCELLS 0. + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.E-10 + &END CONSTRAINT + &COORD + I 0.05444808 -0.15740044 0.24414683 + Na 3.31665718 -0.15142475 -0.25449516 + &END COORD + &KIND Na + BASIS_SET KG-PDM-CPMD + POTENTIAL ELP + &END KIND + &KIND I + AUX_BASIS_SET I_DRHO + BASIS_SET KG-PDM-CPMD + POTENTIAL ELP + &END KIND + &TOPOLOGY + NHCOPT GLOBAL + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM kg + PROJECT nai + RUN_TYPE WFN_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300.0000 + RESTART INIT + &BAROSTAT + PRESSURE 0. + TIMECON 1000. + &END BAROSTAT + &NOSE + LENGTH 1 + YOSHIDA 3 + TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/KG/regtest/nai-1.inp b/tests/KG/regtest/nai-1.inp index 65cbe0f6e6..1fd766e0d9 100644 --- a/tests/KG/regtest/nai-1.inp +++ b/tests/KG/regtest/nai-1.inp @@ -1,112 +1,93 @@ -&GLOBAL - PROJECT nai - PROGRAM kg - IOLEVEL LOW - RUN_TYPE MD - FFTLIB FFTSG - OUTPUT atomic -&END -&TOPOLOGY -nhcopt GLOBAL -&END - - -&PRINT low -BASIS_SET -CORE_CHARGE_RADII -RADII -POTENTIALS -PW_GRID_INFORMATION -CUBE -&END - -&KIND Na -BASIS_SET KG-PDM-CPMD -POTENTIAL ELP -&END - -&KIND I -BASIS_SET KG-PDM-CPMD -AUX_BASIS_SET I_DRHO -POTENTIAL ELP -&END - -&SCF - GUESS atomic - EPS_SCF 1.0E-5 - MAX_SCF 300 - MAX_DIIS 5 - WRITE_RESTART_EACH 100 -&END - - &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 20.0 + NGRIDS 1 + &END MGRID + &QS + EPS_CORE_CHARGE 1.0E-96 + EPS_GVG_RSPACE 1.0E-16 + EPS_PGF_ORB 1.0E-16 + EPS_PPL 1.0E-96 + EPS_RHO 1.0E-16 + METHOD KG_POL + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_DIIS 5 + MAX_SCF 300 + SCF_GUESS atomic + WRITE_RESTART_EACH 100 + &END SCF &XC &XC_FUNCTIONAL &PADE - &END + &END PADE &TF - &END - &END - &END - &QS - eps_core_charge 1.0E-96 - eps_ppl 1.0E-96 - eps_pgf_orb 1.0E-16 - eps_gvg_rspace 1.0E-16 - eps_rho 1.0E-16 - method KG_POL - &END - &MGRID - cutoff 20.0 - ngrids 1 - &END - &END SECTION DFT + &END TF + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 7.940 7.940 7.940 + ABC 7.940 7.940 7.940 + UNIT ANGSTROM &END CELL + &COORD + I 0.05444808 -0.15740044 0.24414683 + Na 3.31665718 -0.15142475 -0.25449516 + &END COORD + &KIND Na + BASIS_SET KG-PDM-CPMD + POTENTIAL ELP + &END KIND + &KIND I + AUX_BASIS_SET I_DRHO + BASIS_SET KG-PDM-CPMD + POTENTIAL ELP + &END KIND + &TOPOLOGY + NHCOPT GLOBAL + &END TOPOLOGY &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + OUTPUT atomic + PROGRAM kg + PROJECT nai + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL &MOTION &MD_NEW - timestep 0.5 - ensemble nvt - temperature 300.0000 - restart init - steps 5 + ENSEMBLE nvt + RESTART init + STEPS 5 + TEMPERATURE 300.0000 + TIMESTEP 0.5 &KG_COEFF ENSEMBLE NVT + MASS 250.0 NHCOPT GLOBAL - storage global - temperature 2.0 - mass 250.0 RESTART pos + STORAGE global + TEMPERATURE 2.0 &NOSE - length 1 - Yoshida 3 - timecon [fs] 100. - mts 2 + LENGTH 1 + MTS 2 + TIMECON [fs] 100. + YOSHIDA 3 &END NOSE &END KG_COEFF &NOSE - length 1 - Yoshida 3 - timecon [fs] 1000. - mts 2 + LENGTH 1 + MTS 2 + TIMECON [fs] 1000. + YOSHIDA 3 &END NOSE &END MD_NEW &END MOTION - - -&COORD - I 0.05444808 -0.15740044 0.24414683 - Na 3.31665718 -0.15142475 -0.25449516 -&END -bondparm COVALENT 0.01 diff --git a/tests/MC/regtest/MC_qs_moves.inp b/tests/MC/regtest/MC_qs_moves.inp index 3bfbdb6bdd..b7f9ea5da5 100644 --- a/tests/MC/regtest/MC_qs_moves.inp +++ b/tests/MC/regtest/MC_qs_moves.inp @@ -1,80 +1,82 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O_MC - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE MC -&END -&PRINT low -&END - -&MC - program: traditional (traditional) - nstep: 2 - lstop: yes (yes or no) - lbias: no - nmoves: 1 - nvolmoves: 1 - rmbond: 0.074 (angstroms) - rmangle: 3.0 (degrees) - rmtrans: 0.38 (angstroms) - rmrot: 26.0 (degrees) - rmvolume: 100.5 (cubic angstroms) - iupvolume: 3200000 - iuptrans: 6400000 - pmvolume: 0.00 - pmswap: 0.0 - pmtraion: 0.33 - pmtrans: 0.67 - temp: 298.0 (Kelvin) - pressure: 1.013 (bar) - restart: no - restart_file: mc_restart_1 -&END - -&DFT - FUNCTIONAL Pade - XC_SMOOTH_RHO NONE - XC_DERIV SPLINE2 -&END - -&QS - CUTOFF 100 -&END - -&TOPOLOGY - CONNECTIVITY PSF - CONN_FILE topology_3.psf -&END - -&SCF - GUESS ATOMIC -&END - -&KIND H - BASIS_SET DZVP-GTH-Pade - POTENTIAL GTH-BLYP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-Pade - POTENTIAL GTH-BLYP-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.54977 5.54977 5.54977 -&END - -&COORD - O 1.2800787584 4.9190590225 5.4068869361 H2O - H 0.3351791612 4.6586967171 5.6190711999 H2O - H 1.4116643764 4.4305766295 4.5105787575 H2O - O 4.4875783856 1.4836711271 3.0006603483 H2O - H 4.9671230827 1.7095861893 3.8177730188 H2O - H 5.1098422204 0.8203811616 2.5526968144 H2O - O 2.4481880011 0.6611554391 2.0397458635 H2O - H 3.1297716132 -0.0493997260 2.1196285754 H2O - H 2.6496458696 1.1605962687 1.2407561637 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2 + XC_SMOOTH_RHO NONE + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.54977 5.54977 5.54977 + UNIT ANGSTROM + &END CELL + &COORD + O 1.2800787584 4.9190590225 5.4068869361 H2O + H 0.3351791612 4.6586967171 5.6190711999 H2O + H 1.4116643764 4.4305766295 4.5105787575 H2O + O 4.4875783856 1.4836711271 3.0006603483 H2O + H 4.9671230827 1.7095861893 3.8177730188 H2O + H 5.1098422204 0.8203811616 2.5526968144 H2O + O 2.4481880011 0.6611554391 2.0397458635 H2O + H 3.1297716132 -0.0493997260 2.1196285754 H2O + H 2.6496458696 1.1605962687 1.2407561637 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-Pade + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-Pade + POTENTIAL GTH-BLYP-q6 + &END KIND + &TOPOLOGY + CONN_FILE topology_3.psf + CONNECTIVITY PSF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 6400000 + IUPVOLUME 3200000 + LBIAS no + LSTOP yes + NMOVES 1 + NSTEP 2 + NVOLMOVES 1 + PMSWAP 0.0 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.00 + PRESSURE 1.013 + PROGRAM traditional + RESTART no + RESTART_FILE mc_restart_1 + RMANGLE 3.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.38 + RMVOLUME 100.5 + TEMP 298.0 + &END MC +&END MOTION diff --git a/tests/MC/regtest/MC_volume.inp b/tests/MC/regtest/MC_volume.inp index 0ad190a3e9..23c6524386 100644 --- a/tests/MC/regtest/MC_volume.inp +++ b/tests/MC/regtest/MC_volume.inp @@ -1,85 +1,82 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O_MC - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE MC -&END -&PRINT low -&END - -&MC - program: traditional (traditional) - nstep: 2 - lstop: yes (yes or no) - lbias: no - nmoves: 8 - nvolmoves: 1 - rmbond: 0.074 (angstroms) - rmangle: 3.0 (degrees) - rmtrans: 0.38 (angstroms) - rmrot: 26.0 (degrees) - rmvolume: 1.5 (cubic angstroms) - iupvolume: 3200000 - iuptrans: 6400000 - pmvolume: 1.00 - pmswap: 0.0 - pmtraion: 0.00 - pmtrans: 0.00 - temp: 298.0 (Kelvin) - pressure: 1.013 (bar) - restart: no - restart_file: mc_restart_1 -&END - -&DFT - FUNCTIONAL Pade - XC_SMOOTH_RHO NONE - XC_DERIV SPLINE2 -&END - -&QS - CUTOFF 100 -&END - -&TOPOLOGY - CONNECTIVITY PSF - CONN_FILE topology_3.psf -&END - -&SCF - GUESS ATOMIC -&END - -&KIND H - BASIS_SET DZVP-GTH-Pade - POTENTIAL GTH-BLYP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-Pade - POTENTIAL GTH-BLYP-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.04977 5.04977 5.04977 -&END - -&CELL_REF - UNIT ANGSTROM - ABC 4.42 4.42 4.42 -&END - -&COORD - O 1.8618391587 2.1262212638 0.8067716497 - H 2.7885812039 2.2213178792 0.4837188849 - H 1.4050791412 2.6367607407 0.0086990777 - O 1.2482936756 0.6926552354 3.5876311084 - H 2.0049860962 0.0755517129 3.2546387846 - H 1.1567427889 1.2966422959 2.8169934311 - O 1.8631825886 4.1751225282 1.5320584673 - H 1.0339593053 4.7472306483 1.6023778687 - H 1.5959779716 3.3785364775 1.1011958798 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2 + XC_SMOOTH_RHO NONE + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.04977 5.04977 5.04977 + UNIT ANGSTROM + &END CELL + &COORD + O 1.8618391587 2.1262212638 0.8067716497 + H 2.7885812039 2.2213178792 0.4837188849 + H 1.4050791412 2.6367607407 0.0086990777 + O 1.2482936756 0.6926552354 3.5876311084 + H 2.0049860962 0.0755517129 3.2546387846 + H 1.1567427889 1.2966422959 2.8169934311 + O 1.8631825886 4.1751225282 1.5320584673 + H 1.0339593053 4.7472306483 1.6023778687 + H 1.5959779716 3.3785364775 1.1011958798 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-Pade + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-Pade + POTENTIAL GTH-BLYP-q6 + &END KIND + &TOPOLOGY + CONN_FILE topology_3.psf + CONNECTIVITY PSF + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 6400000 + IUPVOLUME 3200000 + LBIAS no + LSTOP yes + NMOVES 8 + NSTEP 2 + NVOLMOVES 1 + PMSWAP 0.0 + PMTRAION 0.00 + PMTRANS 0.00 + PMVOLUME 1.00 + PRESSURE 1.013 + PROGRAM traditional + RESTART no + RESTART_FILE mc_restart_1 + RMANGLE 3.0 + RMBOND 0.074 + RMROT 26.0 + RMTRANS 0.38 + RMVOLUME 1.5 + TEMP 298.0 + &END MC +&END MOTION diff --git a/tests/QMMM/QS/regtest/Ar-qmmm.inp b/tests/QMMM/QS/regtest/Ar-qmmm.inp index 818d0c2a9b..e88e620c66 100644 --- a/tests/QMMM/QS/regtest/Ar-qmmm.inp +++ b/tests/QMMM/QS/regtest/Ar-qmmm.inp @@ -1,184 +1,180 @@ -&CP2K - PROGRAM QMMM - PROJECT ar108 - IOLEVEL 3 - FFTLIB FFTSG - RUN_TYPE md -&END &FORCE_EVAL - &QMMM - ABC_QM 8.0 8.0 8.0 - &QM_KIND He - mm_index 49 105 - &END QM_KIND - NOCOMPATIBILITY - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &NONBONDED + &LENNARD-JONES + atom Ar Ar + EPSILON 119.8 + SIGMA 3.405 + RCUT 8.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE none + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 8.0 8.0 8.0 + NOCOMPATIBILITY + &QM_KIND He + MM_INDEX 49 105 + &END QM_KIND + &END QMMM + &SUBSYS + &CELL + ABC 17.1580 17.158 17.158 + UNIT ANGSTROM + &END CELL + &COORD + Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 + Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1 + Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1 + Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1 + Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1 + Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1 + Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1 + Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1 + Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1 + Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1 + Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1 + Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1 + Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1 + Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1 + Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1 + Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1 + Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1 + Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1 + Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1 + Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1 + Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1 + Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1 + Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1 + Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1 + Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1 + Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1 + Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1 + Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1 + Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1 + Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1 + Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1 + Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1 + Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1 + Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1 + Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1 + Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1 + Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1 + Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1 + Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1 + Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1 + Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1 + Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1 + Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1 + Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1 + Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1 + Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1 + Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1 + Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1 + Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1 + Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1 + Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1 + Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1 + Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1 + Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1 + Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1 + Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1 + Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1 + Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1 + Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1 + Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1 + Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1 + Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1 + Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1 + Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1 + Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1 + Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1 + Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1 + Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1 + Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1 + Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1 + Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1 + Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 Ar1 + Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 Ar1 + Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 Ar1 + Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 Ar1 + Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 Ar1 + Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 Ar1 + Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 Ar1 + Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 Ar1 + Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 Ar1 + Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 Ar1 + Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 Ar1 + Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 Ar1 + Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 Ar1 + Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 Ar1 + Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 Ar1 + Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1 + Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1 + Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1 + Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1 + Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1 + Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1 + Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1 + Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1 + Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1 + Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1 + Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1 + Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1 + Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1 + Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1 + Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1 + Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1 + Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1 + Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1 + Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2 + Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1 + Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1 + Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1 + &END COORD + &KIND He + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q2 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 5. fs time step [fs] - temperature: 85.0 temperature [K] - restart: init start type (init,pos,posvel) - constraints off - print files 100 - print screen 1 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type none -&END - -&FORCE_FIELD - nonbonded - LENNARD-JONES Ar Ar 119.8 3.405 8.4 - end -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 -&END - -&SCF - GUESS atomic -&END - -&CELL - UNIT ANGSTROM - ABC 17.1580 17.158 17.158 -&END - -&KIND He - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q2 -&END - -&COORD -Ar -8.53869012951987116 -15.5816257770688615 2.85663672298278293 Ar1 -Ar 1.53007304829383051 9.28528179040142554 11.1777824543317941 Ar1 -Ar 11.9910225119590699 -7.48825329565798015 -9.96545306345559823 Ar1 -Ar -12.6782400030290496 -3.34105872014234606 4.07471097818485806 Ar1 -Ar -1.77046254278594462 -0.232459464264201887 13.2012946017273016 Ar1 -Ar 8.01761371186688443 -2.57249587730733298 -4.12720554747711432 Ar1 -Ar 8.57849517232300052 4.01396664624232002 5.57368821983998419 Ar1 -Ar -3.89200679277030925 -10.2930917801117356 -6.98640232289045482 Ar1 -Ar -3.35457160564444568 -16.1119619276890056 16.1358515626317427 Ar1 -Ar 9.78957155103081966 -16.2628264194939263 -5.69790857071688350 Ar1 -Ar 0.505143495414835719 -4.22978415759568183 12.4854171634357307 Ar1 -Ar 15.5632243939617503 -7.98048905093276240 2.20994708545912832 Ar1 -Ar -5.40741643995084953 -2.64764457113743079 -0.681485212640798199 Ar1 -Ar -0.983719068448489081E-01 -1.73674004862212694 -7.11915545117132265 Ar1 -Ar 7.52655781331927187 -5.52969969672439632 -12.8886150439489313 Ar1 -Ar -5.45655410995716128 0.564445754429787061 2.03902510096247536 Ar1 -Ar -11.8590998267164665 3.40407446386207724 3.72687933934436399 Ar1 -Ar 16.7175362589401821 -7.47132377347522780 -1.02274476672697889 Ar1 -Ar -20.4572129717055340 -5.73700807719791683 4.81845086375497811 Ar1 -Ar 14.8485522289272627 -1.41608633045414667 -16.0839111490847451 Ar1 -Ar 8.04379470511429595 -8.14033814842439263 -4.75543123809189261 Ar1 -Ar 12.2738439612049568 -1.70589834674486429 12.9622486199573572 Ar1 -Ar -0.421851806372696092 -11.1177490353157999 20.4545363332536283 Ar1 -Ar 2.28194341698637571 5.92083917539752136 -11.1732449877738436 Ar1 -Ar -13.9648466918215064 8.77923885764231926 8.07373370482465091 Ar1 -Ar -10.3147439499058429 6.38529561240966004 -15.3411964215061527 Ar1 -Ar -2.71899964647918457 -21.4890074469143855 10.8678096818980006 Ar1 -Ar -17.7923879123397271 -10.7840901151121251 -4.83954996524571968 Ar1 -Ar 5.23494138507746420 -6.79222906792632841 -6.07187690814296133 Ar1 -Ar 3.52448750638480446 -10.1225951872349782 2.96829048662758721 Ar1 -Ar -16.1586602901979361 -5.18274316385346445 8.57072694078649455 Ar1 -Ar -5.80982824422251287 4.32640193501643733 2.55599101868223322 Ar1 -Ar 6.29160109084684382 27.5741337288405717 15.0246410590392632 Ar1 -Ar -3.18741711710350684 23.2996469099840624 -16.8034854143018748 Ar1 -Ar -4.20225755039435622 9.36037725943080190 16.5891306154890081 Ar1 -Ar -7.64392908749747946 -9.52432384411045341 -29.8228731471089645 Ar1 -Ar 0.545352525792712428 13.9240554617015260 -0.383786780333776500 Ar1 -Ar -5.27432886808646906 -5.53813781787395865 -20.3014703747109415 Ar1 -Ar 22.9921850152838871 6.78619371666398941 -1.98289905290632484 Ar1 -Ar 19.7720034229251880 -10.2373337687313679 -3.33081818566269172 Ar1 -Ar 0.156776902886395425 6.59630118110908725 8.90749062505743083 Ar1 -Ar 5.57937381862174053 0.233106223140015806 1.02752287819280941 Ar1 -Ar -3.64343561800208793 3.96448881012491006 25.8752124557059595 Ar1 -Ar -0.248491698112870391 20.4489725648023182 -2.51220445353457666 Ar1 -Ar 2.93626708600658270 0.859812213376437984 9.96743307236779508 Ar1 -Ar 3.30384315693043895 -2.92421266591109408 -6.34927042371499883 Ar1 -Ar -6.15490235244551265 -6.84961480075890883 -6.46204144605644260 Ar1 -Ar -23.2388291761596619 -28.1213094673208666 7.13721047187827917 Ar1 -Ar 4.11526291325474780 2.71564143367947342 -0.852030043744060328 ArQM1 -Ar 14.6194148692240713 2.80815182256426210 1.93601975975151541 Ar1 -Ar 18.9667954753247869 16.5700888519293095 13.3423444868082761 Ar1 -Ar -28.6124161416877705 2.84353637083477562 -9.23601973326721648 Ar1 -Ar -5.97004594556101331 -16.2230172568109978 -9.22928061840017477 Ar1 -Ar 10.0481077882725955 16.3854819569745231 5.12578711346205651 Ar1 -Ar -7.22508507825336643 6.34615422233080650 -0.680757463730119028 Ar1 -Ar -12.0138912984383506 -10.4653110276797570 -6.43434787584580103 Ar1 -Ar -8.53169926903037457 12.8976589212818862 -0.890361252446473683 Ar1 -Ar -25.3700692950848676 3.33119906434656077 -7.93917685683272722 Ar1 -Ar 2.90163480643285920 -12.9668181360039672 -7.94907759259854707 Ar1 -Ar -13.5963940986222074 11.9896580951935974 -3.55068754869933789 Ar1 -Ar 13.1416029517342476 4.97143783446568488 -3.50841252726170705 Ar1 -Ar -13.3295460955805254 16.0410015777677764 7.05282797577515375 Ar1 -Ar -4.15068335494176122 -19.5111913798076593 21.0255971827539376 Ar1 -Ar -8.42944270819351793 16.3065160593537009 -18.2887817284733885 Ar1 -Ar 0.788636333898691255 9.59016836817029095 22.1772606194495872 Ar1 -Ar -2.92606778628861974 -7.97408054890791007 -21.3519900334304964 Ar1 -Ar -6.39959865978756426 -4.56280461803643256 2.75533571094951402 Ar1 -Ar -4.04423878093174860 -14.9275965394452506 -5.58561473738824965 Ar1 -Ar -27.8524912514281482 0.802052180719123098 -3.02663789713126441 Ar1 -Ar -2.83966529645897792 7.11627121253196915 6.18547332762273783 Ar1 -Ar -8.68327887612401739 -6.67088300493855879 -9.15815450219801264 Ar1 -Ar -11.9620847111198501 -2.20956249614563038 -1.83979975374852245 Ar1 -Ar 22.6848553724304907 12.2047209420099971 1.01238797839832362 Ar1 -Ar 6.29501012040417507 -0.769712471349173866 -6.91454332254278281 Ar1 -Ar 3.49995546789933476 -8.00704920137973453 -0.426526631939732892 Ar1 -Ar 0.385154812289867643 17.8769740351009112 -17.4065226240143041 Ar1 -Ar 21.2288869131365736 10.2327102035561044 -13.0872200859088803 Ar1 -Ar 1.22082587001210396 5.83597435065779457 16.8450099266840283 Ar1 -Ar -7.08754036219628425 6.03412971863339109 -22.3251445579668015 Ar1 -Ar -0.244265849036998037E-01 17.4693605251376454 7.37116730966604194 Ar1 -Ar 15.0981822679441553 9.88940516251130397 -8.49382740142986670 Ar1 -Ar -6.57877688336587152 -15.0484532074656290 14.7230359830473887 Ar1 -Ar -2.22666666633409394 -4.18421900331013674 -2.47007887105670587 Ar1 -Ar 5.20621069851729867 -22.6565181989138011 7.39475674805799521 Ar1 -Ar -8.85828800414884299 -2.47510661993999781 2.35441398531938617 Ar1 -Ar 6.75202354538700167 0.430391383628436597 5.43492495261394382 Ar1 -Ar 11.9263127546080856 8.13267254152258445 2.40081132956567966 Ar1 -Ar -14.5507562394484040 -0.471540677239574602 -13.7058431104765983 Ar1 -Ar 14.1157692422228553 -2.98968593175088149 24.6842798176059546 Ar1 -Ar -3.35107336204723527 -0.681362546744063047 -7.37039916831594510 Ar1 -Ar 7.79269876443546838 3.30687615091469800 -0.732378021069576002E-01 Ar1 -Ar -1.13289059102623746 -17.1672835835708497 -12.9126466371968966 Ar1 -Ar -9.21054349522787241 -10.4846510042527843 -8.38485797788161591 Ar1 -Ar -6.47848777956778044 -3.90736653076878993 -10.6499668409808841 Ar1 -Ar 0.987874979233200667 13.7363585340729077 5.07209659800543733 Ar1 -Ar 8.86097814789463278 9.96103887786039799 1.09373795795780060 Ar1 -Ar -6.58068766844202013 -20.4019345282015756 -7.28935608176262662 Ar1 -Ar -0.448977062720621045 19.5862520159664086 11.0351198968750293 Ar1 -Ar 7.36056937465398153 -2.69594281683156067 7.26081874603436361 Ar1 -Ar 13.8791344546872004 12.1903465249438128 1.24889885444881155 Ar1 -Ar -3.65782753722175302 19.7829061761924159 -11.8161510229542408 Ar1 -Ar 1.49729450944005649 -5.39289977250827679 1.92445849672255198 Ar1 -Ar 18.5861605633917577 3.00868366398259690 2.06440131010935168 Ar1 -Ar 6.20730767975507014 -9.47418398815358032 5.54930507752316249 Ar1 -Ar 3.65054837888884753 3.43181054126032858 -4.31160813615129435 ArQM2 -Ar 2.67862616463048520 2.29300605146530545 5.98502962150055051 Ar1 -Ar 24.5113122275150914 4.00733170976478448 13.1412501215423774 Ar1 -Ar -0.600233262008137092 3.62825631372324597 6.38411284716526772 Ar1 -&END - - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT ar108 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 5. + TEMPERATURE 85.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp index fb4461e038..dac0667ef4 100644 --- a/tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest/C11H24-qmmm-gauss-0.inp @@ -1,125 +1,123 @@ -&CP2K - PROGRAM QMMM - PROJECT undecane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 0 -&END - - -&TOPOLOGY - coord_file C11H24.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 10.0 10.0 10.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 14 17 20 23 - &END QM_KIND - &QM_KIND H - mm_index 15 16 18 19 21 22 24 25 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL2 - radius 0.78 - &END MM_KIND - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL2 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 14 - MM_INDEX 11 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 23 - MM_INDEX 26 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 10.0 10.0 10.0 + ECOUPL GAUSS + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 14 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 26 + QM_INDEX 23 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &MM_KIND CTL2 + RADIUS 0.78 + &END MM_KIND + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL2 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 14 17 20 23 + &END QM_KIND + &QM_KIND H + MM_INDEX 15 16 18 19 21 22 24 25 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE C11H24.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT undecane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 0 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp index 85a5969607..049abd40f4 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-0.inp @@ -1,65 +1,63 @@ -&CP2K - PROGRAM QS - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&PRINT MEDIUM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 0 -&END - -&CELL - UNIT ANGSTROM - ABC 7.0 7.0 7.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END - -&COORD -C 2.613500 1.706000 3.004500 -C 2.455500 3.240000 3.180500 -C 3.612500 3.755000 4.046500 -C 4.408500 4.809000 3.305500 -H 3.641500 1.437000 3.081500 -H 2.169500 1.377000 2.134500 -H 2.046500 1.221000 3.696500 -H 1.561500 3.506000 3.783500 -H 2.435500 3.725000 2.256500 -H 4.272500 3.023000 4.358500 -H 3.093500 4.265000 4.865500 -H 5.438500 4.649000 3.456500 -H 4.113500 5.779000 3.625500 -H 4.185500 4.695000 2.283500 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 7.0 7.0 7.0 + UNIT ANGSTROM + &END CELL + &COORD + C 2.613500 1.706000 3.004500 + C 2.455500 3.240000 3.180500 + C 3.612500 3.755000 4.046500 + C 4.408500 4.809000 3.305500 + H 3.641500 1.437000 3.081500 + H 2.169500 1.377000 2.134500 + H 2.046500 1.221000 3.696500 + H 1.561500 3.506000 3.783500 + H 2.435500 3.725000 2.256500 + H 4.272500 3.023000 4.358500 + H 3.093500 4.265000 4.865500 + H 5.438500 4.649000 3.456500 + H 4.113500 5.779000 3.625500 + H 4.185500 4.695000 2.283500 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM QS + PROJECT butane + RUN_TYPE GEO_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 0 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp index 016a2ca853..b937a20019 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-1.inp @@ -1,101 +1,98 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 0 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END -FIXME CHECK CHARGE - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 1 5 8 11 - &END QM_KIND - &QM_KIND H - mm_index 2 3 4 6 7 9 10 12 13 14 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 1 5 8 11 + &END QM_KIND + &QM_KIND H + MM_INDEX 2 3 4 6 7 9 10 12 13 14 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 0 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp index e8a6e54e85..926b8b5ac8 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-10.inp @@ -1,124 +1,120 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -V_QMMM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND F - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q7 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - QM_KIND F - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - QM_KIND F - MM_INDEX 11 - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + QM_KIND F + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + QM_KIND F + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND F + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q7 + &END KIND + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp index 5ed8648feb..3122fb4385 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-11.inp @@ -1,118 +1,114 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -V_QMMM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND F - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q7 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE PSEUDO - QM_INDEX 5 - MM_INDEX 1 - QM_KIND F - &END LINK - &LINK - LINK_TYPE PSEUDO - QM_INDEX 8 - MM_INDEX 11 - QM_KIND F - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + LINK_TYPE PSEUDO + MM_INDEX 1 + QM_INDEX 5 + QM_KIND F + &END LINK + &LINK + LINK_TYPE PSEUDO + MM_INDEX 11 + QM_INDEX 8 + QM_KIND F + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND F + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q7 + &END KIND + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp index c0a07eaf6e..b4b5d4b83a 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-2.inp @@ -1,117 +1,114 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -V_QMMM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp index 90191aecf2..dfe35bc663 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-3.inp @@ -1,123 +1,119 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - FIST_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp index efe2640383..bd184b18ba 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-4.inp @@ -1,119 +1,115 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp index 9992510ee7..f77532d20e 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-5.inp @@ -1,124 +1,120 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 1 - MM2 2 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 2 + &END MOVE_MM_CHARGE + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp index 315c1e9699..7af13a98ec 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-6.inp @@ -1,134 +1,130 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 1 - MM2 2 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 3 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 4 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 2 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 3 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 4 + &END MOVE_MM_CHARGE + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp index 380ea95156..38c7d871cf 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-7.inp @@ -1,156 +1,152 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 1 - MM2 2 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 3 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 4 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 11 - MM2 12 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 11 - MM2 13 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 11 - MM2 14 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &ADD_MM_CHARGE - MM1 11 - MM2 8 - ALPHA 2 - RADIUS 0.78 - CHARGE 0.2 - &END ADD_MM_CHARGE - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 2 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 3 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 4 + &END MOVE_MM_CHARGE + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &ADD_MM_CHARGE + ALPHA 2 + CHARGE 0.2 + MM1 11 + MM2 8 + RADIUS 0.78 + &END ADD_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 12 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 13 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 14 + &END MOVE_MM_CHARGE + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp index 8299c9ef89..073c18d6ea 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-gauss-9.inp @@ -1,117 +1,114 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -V_QMMM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - QMMM_SCALE_FACTOR 0.0 - RADIUS 0.80 - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + QMMM_SCALE_FACTOR 0.0 + RADIUS 0.80 + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp b/tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp index 4d8f090837..a9eec12922 100644 --- a/tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp +++ b/tests/QMMM/QS/regtest/C4H10-qmmm-grid-8.inp @@ -1,151 +1,147 @@ -&CP2K - PROGRAM QMMM - PROJECT butane - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 3 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - ECOUPL GRID - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND C - mm_index 5 8 - &END QM_KIND - &QM_KIND H - mm_index 6 7 9 10 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND CTL3 - radius 0.78 - &END MM_KIND - &MM_KIND HAL3 - radius 0.78 - &END MM_KIND - # - # LINKS - # - &LINK - LINK_TYPE IMOMM - QM_INDEX 5 - MM_INDEX 1 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 1 - MM2 2 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 3 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 1 - MM2 4 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &END LINK - &LINK - LINK_TYPE IMOMM - QM_INDEX 8 - MM_INDEX 11 - ALPHA 1.50 - RADIUS 0.80 - &MOVE_MM_CHARGE - MM1 11 - MM2 12 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 11 - MM2 13 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &MOVE_MM_CHARGE - MM1 11 - MM2 14 - ALPHA 0.5 - &END MOVE_MM_CHARGE - &ADD_MM_CHARGE - MM1 11 - MM2 8 - ALPHA 2 - RADIUS 0.78 - CHARGE 0.2 - &END ADD_MM_CHARGE - &END LINK - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile butane.pot + parmtype CHM + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 24 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GRID + NOCOMPATIBILITY + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 1 + QM_INDEX 5 + RADIUS 0.80 + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 2 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 3 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 1 + MM2 4 + &END MOVE_MM_CHARGE + &END LINK + &LINK + ALPHA 1.50 + LINK_TYPE IMOMM + MM_INDEX 11 + QM_INDEX 8 + RADIUS 0.80 + &ADD_MM_CHARGE + ALPHA 2 + CHARGE 0.2 + MM1 11 + MM2 8 + RADIUS 0.78 + &END ADD_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 12 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 13 + &END MOVE_MM_CHARGE + &MOVE_MM_CHARGE + ALPHA 0.5 + MM1 11 + MM2 14 + &END MOVE_MM_CHARGE + &END LINK + &MM_KIND CTL3 + RADIUS 0.78 + &END MM_KIND + &MM_KIND HAL3 + RADIUS 0.78 + &END MM_KIND + &QM_KIND C + MM_INDEX 5 8 + &END QM_KIND + &QM_KIND H + MM_INDEX 6 7 9 10 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINKS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 15.0 15.0 15.0 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &TOPOLOGY + CHARGE_BETA + COORD_FILE butane.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - -&TOPOLOGY - coord_file butane.pdb - coordinate pdb - CHARGE_BETA -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 24 6 -&END - -&FORCE_FIELD - PARMFILE CHM butane.pot -&END - -&CELL - UNIT ANGSTROM - ABC 15.0 15.0 15.0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT butane + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp index 0683b7147c..b0a8025086 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-1.inp @@ -1,128 +1,143 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE DEBUG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 0 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE - EXTRAPOLATION USE_PREV_WF -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - NOCENTER - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCENTER + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE DEBUG +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp index cab03224df..92f66f97fc 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-10.inp @@ -1,127 +1,142 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 20 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 - mm_index 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 20 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 + MM_INDEX 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp index 3e16bf571f..be34089ab0 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-11.inp @@ -1,117 +1,115 @@ -&CP2K - PROGRAM QMMM - PROJECT 2H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - -&PRINT -&END - -&TOPOLOGY - coord_file 2H2O.pdb - coordinate pdb - connectivity PSF - CONN_FILE 2H2O.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 64 6 -&END - -&FORCE_FIELD - PARMFILE CHM 2H2O.pot - RCUT_NB 5.2917720830 -&END - -&CELL - UNIT ANGSTROM - ABC 20.00 20.00 20.00 -&END - -&IO - BASIS_SET_FILE BASIS_SET - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&DFT - FUNCTIONAL BLYP - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 50 - COMMENSURATE - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q6 -&END &FORCE_EVAL - &DFT - &POISSON_DFT - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.0 - &END - PERIODIC NONE - &END POISSON_DFT - &END - &QMMM - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND HW - radius 0.44 - &END MM_KIND - &MM_KIND OW - radius 0.80 - corr_radius 1.0583544166 - &END MM_KIND - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &POISSON_DFT + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.0 + &END MT + &END POISSON_DFT + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile 2H2O.pot + parmtype CHM + rcut_nb 5.2917720830 + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 64 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND HW + RADIUS 0.44 + &END MM_KIND + &MM_KIND OW + CORR_RADIUS 1.0583544166 + RADIUS 0.80 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 20.00 20.00 20.00 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q6 + &END KIND + &TOPOLOGY + CONN_FILE 2H2O.psf + CONNECTIVITY PSF + COORD_FILE 2H2O.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT 2H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp index 999e1e4f94..00f06ca671 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-12.inp @@ -1,135 +1,148 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 1 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - NOCENTER - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 8 9 - &END QM_KIND - &QM_KIND O - mm_index 7 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM - &SUBSYS - &CONSTRAINT - &FIXED_ATOMS - LIST 1 2 3 - RANGE 4 6 - &END FIXED_ATOMS - &END CONSTRAINT - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCENTER + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 8 9 + &END QM_KIND + &QM_KIND O + MM_INDEX 7 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &FIXED_ATOMS + LIST 1 2 3 + RANGE 4 6 + &END FIXED_ATOMS + &END CONSTRAINT + &COORD + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp index e6c726355b..88db2eb6ae 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-13.inp @@ -1,130 +1,141 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 80 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 80 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-10.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-10.inp index f8fd2e416e..7a514acd52 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-10.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-10.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 10 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 10 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-11.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-11.inp index 5f84d524df..ecd4362aa3 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-11.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-11.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 11 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 11 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-12.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-12.inp index a0fd330701..d2a27aa332 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-12.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-12.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 12 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 12 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-13.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-13.inp index 0ad6dd7e81..c55e5122e1 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-13.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-13.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 13 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 13 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-14.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-14.inp index 3b6968ff36..bc9375c9e7 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-14.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-14.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 14 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 14 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-15.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-15.inp index 7cf6fb8f3f..c3d9bbb4ab 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-15.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-15.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 15 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 15 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-2.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-2.inp index 277ac43858..ce518c801d 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-2.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-2.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 2 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 2 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-3.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-3.inp index b902757bc3..8eac935040 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-3.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-3.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 3 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 3 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-4.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-4.inp index 31ea6e9074..671e7e167a 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-4.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-4.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 4 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 4 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-5.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-5.inp index c12e9d18dd..25b90389ad 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-5.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-5.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 5 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 5 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-6.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-6.inp index 8c9ac7db66..63d2da856f 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-6.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-6.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 6 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 6 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-7.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-7.inp index ecb99c2601..b1e2435d73 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-7.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-7.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 7 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 7 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-8.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-8.inp index 911bc15a2d..5ddfd15995 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-8.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-8.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 8 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 8 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-9.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-9.inp index b57bb165d8..b9b140e6ab 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-9.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-14-geep-9.inp @@ -1,128 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT MEDIUM -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 30 - COMMENSURATE -&END - -&SCF - GUESS atomic - MAX_SCF 2 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &DFT - &MGRID - &INTERPOLATOR - EPS_R 1.0e-6 - EPS_X 1.0e-6 - MAXITER 100 - &END INTERPOLATOR - &END MGRID - &END DFT - &QMMM - ECOUPL GAUSS - ABC_QM 13.0 13.0 13.0 - USE_GEEP_LIB 9 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.54 - &END MM_KIND - &MM_KIND O - radius 0.73 - &END MM_KIND - # - &PRINT - &MM_POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 30 + &INTERPOLATOR + EPS_R 1.0e-6 + EPS_X 1.0e-6 + MAXITER 100 + &END INTERPOLATOR + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 13.0 13.0 13.0 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 9 + &MM_KIND H + RADIUS 0.54 + &END MM_KIND + &MM_KIND O + RADIUS 0.73 + &END MM_KIND + &PRINT + &MM_POTENTIAL + PRINT SILENT + &END MM_POTENTIAL + &END PRINT + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-2.inp index 080c43f2a9..e457f7f55d 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-2.inp @@ -1,126 +1,141 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-3.inp index f20ffdba08..91ee63bc80 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-3.inp @@ -1,126 +1,142 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 64 6 -&END - -&FORCE_FIELD - charges - O -0.8080 - H 0.4040 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD - O 0.000000 0.000000 0.000000 H2O1 - H 0.000000 0.000000 0.950000 H2O1 - H 0.895669 0.000000 -0.316667 H2O1 - O -2.987344 0.000000 -0.275275 H2O2 - H -3.160937 0.000000 0.658730 H2O2 - H -3.810068 0.000000 -0.750275 H2O2 - O -1.255276 0.000000 -2.724753 H2O3 - H -1.977352 0.000000 -3.342092 H2O3 - H -0.432552 0.000000 -3.199753 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8080 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4040 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 64 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 0.950000 H2O1 + H 0.895669 0.000000 -0.316667 H2O1 + O -2.987344 0.000000 -0.275275 H2O2 + H -3.160937 0.000000 0.658730 H2O2 + H -3.810068 0.000000 -0.750275 H2O2 + O -1.255276 0.000000 -2.724753 H2O3 + H -1.977352 0.000000 -3.342092 H2O3 + H -0.432552 0.000000 -3.199753 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-4.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-4.inp index 24cd42e8c9..f4ea713609 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-4.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-4.inp @@ -1,100 +1,101 @@ -&CP2K - PROGRAM QMMM - PROJECT 2H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 3 -&END - - - -&TOPOLOGY - coord_file 2H2O.pdb - coordinate pdb - connectivity PSF - CONN_FILE 2H2O.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 64 6 -&END - -&FORCE_FIELD - PARMFILE CHM 2H2O.pot - RCUT_NB 5.2917720830 -&END - -&CELL - UNIT ANGSTROM - ABC 20.00 20.00 20.00 -&END - -&IO - BASIS_SET_FILE BASIS_SET - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&DFT - FUNCTIONAL BLYP - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 5 6 - &END QM_KIND - &QM_KIND O - mm_index 4 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND HW - radius 0.44 - &END MM_KIND - &MM_KIND OW - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile 2H2O.pot + parmtype CHM + rcut_nb 5.2917720830 + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 64 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GAUSS + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND HW + RADIUS 0.44 + &END MM_KIND + &MM_KIND OW + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 5 6 + &END QM_KIND + &QM_KIND O + MM_INDEX 4 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 20.00 20.00 20.00 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q6 + &END KIND + &TOPOLOGY + CONN_FILE 2H2O.psf + CONNECTIVITY PSF + COORD_FILE 2H2O.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT 2H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-5.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-5.inp index b5b29364bb..5dddddc39d 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-5.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-5.inp @@ -1,123 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-6.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-6.inp index 98a2dce118..937ea8646b 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-6.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-6.inp @@ -1,123 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 5 6 - &END QM_KIND - &QM_KIND O - mm_index 4 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 5 6 + &END QM_KIND + &QM_KIND O + MM_INDEX 4 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-7.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-7.inp index a178c097d3..4d34576492 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-7.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-7.inp @@ -1,123 +1,140 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 8 9 - &END QM_KIND - &QM_KIND O - mm_index 7 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 8 9 + &END QM_KIND + &QM_KIND O + MM_INDEX 7 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-8.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-8.inp index 4f66490d07..c7676e7446 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-8.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-8.inp @@ -1,133 +1,146 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 8 9 - &END QM_KIND - &QM_KIND O - mm_index 7 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM - &SUBSYS - &CONSTRAINT - &FIXED_ATOMS - MM_SUBSYS - &END FIXED_ATOMS - &END CONSTRAINT - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 8 9 + &END QM_KIND + &QM_KIND O + MM_INDEX 7 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &FIXED_ATOMS + MM_SUBSYS + &END FIXED_ATOMS + &END CONSTRAINT + &COORD + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-9.inp b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-9.inp index d160b0ff64..b71bbd3ebd 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-gauss-9.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-gauss-9.inp @@ -1,133 +1,146 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O -1.617979 -0.948062 -2.341650 H2O -H -2.529195 -1.296822 -2.122437 H2O -H -1.534288 -0.833088 -3.331486 H2O -O -1.447990 2.117783 1.555094 H2O -H -1.501128 2.645178 2.403050 H2O -H -2.090603 1.352766 1.597519 H2O -O 0.000000 0.000000 0.000000 H2O -H 0.000000 0.000000 1.000000 H2O -H 0.942809 0.000000 -0.333333 H2O -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 8 9 - &END QM_KIND - &QM_KIND O - mm_index 7 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM - &SUBSYS - &CONSTRAINT - &FIXED_ATOMS - QM_SUBSYS - &END FIXED_ATOMS - &END CONSTRAINT - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GAUSS + NOCOMPATIBILITY + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 8 9 + &END QM_KIND + &QM_KIND O + MM_INDEX 7 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &FIXED_ATOMS + QM_SUBSYS + &END FIXED_ATOMS + &END CONSTRAINT + &COORD + O -1.617979 -0.948062 -2.341650 H2O + H -2.529195 -1.296822 -2.122437 H2O + H -1.534288 -0.833088 -3.331486 H2O + O -1.447990 2.117783 1.555094 H2O + H -1.501128 2.645178 2.403050 H2O + H -2.090603 1.352766 1.597519 H2O + O 0.000000 0.000000 0.000000 H2O + H 0.000000 0.000000 1.000000 H2O + H 0.942809 0.000000 -0.333333 H2O + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-grid-1.inp b/tests/QMMM/QS/regtest/H2O-qmmm-grid-1.inp index 6dbaf70327..e5840ab027 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-grid-1.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-grid-1.inp @@ -1,121 +1,136 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE md -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - ECOUPL GRID - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL GRID + NOCOMPATIBILITY + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 100 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE md +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-grid-2.inp b/tests/QMMM/QS/regtest/H2O-qmmm-grid-2.inp index 75082e8a52..2c5284920e 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-grid-2.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-grid-2.inp @@ -1,123 +1,138 @@ -&CP2K - PROGRAM QMMM - PROJECT water3 - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE DEBUG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 0 total number of steps - timestep: 2.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - ECOUPL GRID - NOCENTER - ABC_QM 6.0 6.0 6.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 2 3 - &END QM_KIND - &QM_KIND O - mm_index 1 - &END QM_KIND - # - # MM_KINDS - # - &MM_KIND H - radius 0.44 - &END MM_KIND - &MM_KIND O - radius 0.78 - &END MM_KIND - # - &END QMMM + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &BEND + ATOMS H O H + K 0. + THETA0 1.8 + &END BEND + &BOND + ATOMS O H + K 0. + R0 1.8 + &END BOND + &CHARGE + ATOM O + CHARGE -0.8476 + &END CHARGE + &CHARGE + ATOM H + CHARGE 0.4238 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom O O + EPSILON 78.198 + SIGMA 3.166 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom O H + EPSILON 0.0 + SIGMA 3.6705 + RCUT 11.4 + &END LENNARD-JONES + &LENNARD-JONES + atom H H + EPSILON 0.0 + SIGMA 3.30523 + RCUT 11.4 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 21 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 6.0 6.0 6.0 + ECOUPL GRID + NOCENTER + NOCOMPATIBILITY + &MM_KIND H + RADIUS 0.44 + &END MM_KIND + &MM_KIND O + RADIUS 0.78 + &END MM_KIND + &QM_KIND H + MM_INDEX 2 3 + &END QM_KIND + &QM_KIND O + MM_INDEX 1 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + &END QMMM + &SUBSYS + &CELL + ABC 24.955 24.955 24.955 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 21 6 -&END - -&FORCE_FIELD - charges - O -0.8476 - H 0.4238 - end - bonds - harmonic O H 0. 1.8 - end - bends - harmonic H O H 0. 1.8 - end - nonbonded - LENNARD-JONES O O 78.198 3.166 11.4 - LENNARD-JONES O H 0.0 3.6705 11.4 - LENNARD-JONES H H 0.0 3.30523 11.4 - end -&END - -&CELL - UNIT ANGSTROM - ABC 24.955 24.955 24.955 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE - EXTRAPOLATION USE_PREV_WF -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT water3 + RUN_TYPE DEBUG +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 2.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/H2O-qmmm-none-1.inp b/tests/QMMM/QS/regtest/H2O-qmmm-none-1.inp index 0f81558932..1cb01fef45 100644 --- a/tests/QMMM/QS/regtest/H2O-qmmm-none-1.inp +++ b/tests/QMMM/QS/regtest/H2O-qmmm-none-1.inp @@ -1,86 +1,83 @@ -&CP2K - PROGRAM QMMM - PROJECT 2H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&PRINT MEDIUM -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 3 -&END &FORCE_EVAL - &QMMM - NOCOMPATIBILITY - ECOUPL NONE - ABC_QM 7.0 7.0 7.0 - # - # QM_KINDS - # - &QM_KIND H - mm_index 5 6 - &END QM_KIND - &QM_KIND O - mm_index 4 - &END QM_KIND - &END QMMM + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + parmfile 2H2O.pot + parmtype CHM + rcut_nb 5.2917720830 + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE spme + ALPHA .44 + GMAX 64 + O_SPLINE 6 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 7.0 7.0 7.0 + ECOUPL NONE + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &QM_KIND H + MM_INDEX 5 6 + &END QM_KIND + &QM_KIND O + MM_INDEX 4 + &END QM_KIND + # + # QM_KINDS + # + &END QMMM + &SUBSYS + &CELL + ABC 20.00 20.00 20.00 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q6 + &END KIND + &TOPOLOGY + CONN_FILE 2H2O.psf + CONNECTIVITY PSF + COORD_FILE 2H2O.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - - -&TOPOLOGY - coord_file 2H2O.pdb - coordinate pdb - connectivity PSF - CONN_FILE 2H2O.psf -&END - -&EWALD - units angstrom - ewald_type spme - ewald_param .44 64 6 -&END - -&FORCE_FIELD - PARMFILE CHM 2H2O.pot - RCUT_NB 5.2917720830 -&END - -&CELL - UNIT ANGSTROM - ABC 20.00 20.00 20.00 -&END - -&IO - BASIS_SET_FILE BASIS_SET - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 50 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND H - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q6 -&END - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT 2H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QMMM/QS/regtest/crys_per_qmmm.inp b/tests/QMMM/QS/regtest/crys_per_qmmm.inp index 9965f52a93..aae04f0e76 100644 --- a/tests/QMMM/QS/regtest/crys_per_qmmm.inp +++ b/tests/QMMM/QS/regtest/crys_per_qmmm.inp @@ -1,134 +1,145 @@ -&CP2K - PROGRAM QMMM - PROJECT crystal - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 2 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&TOPOLOGY - FORCEFIELD ON -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 111 -&END - -&FORCE_FIELD - charges - NA 1.0000 - CL -1.0000 - end - nonbonded - LENNARD-JONES NA NA 0.0 0.0 5.0 - LENNARD-JONES CL NA 0.0 0.0 5.0 - LENNARD-JONES CL CL 0.0 0.0 5.0 - end -&END - -&CELL - UNIT ANGSTROM - ABC 17.320500 17.320500 17.320500 -&END - -&COORD -NA -8.660250 -8.660250 -8.660250 -CL 0.000000 0.000000 0.000000 -NA -8.660250 0.000000 0.000000 -CL 0.000000 8.660250 8.660250 -NA 0.000000 -8.660250 0.000000 -CL 8.660250 0.000000 8.660250 -NA 0.000000 0.000000 -8.660250 -CL 8.660250 8.660250 0.000000 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE FAKE_POTENTIAL -&END - -&DFT - CHARGE 0 - FUNCTIONAL pade -&END - -&QS - CUTOFF 25 - COMMENSURATE -&END - -&SCF - GUESS atomic -&END - -&KIND NA - BASIS_SET SZV-GTH - POTENTIAL GTH-P-NOEL -&END - -&KIND CL - BASIS_SET SZV-GTH - POTENTIAL GTH-M-NOEL -&END &FORCE_EVAL - &QMMM - &INTERPOLATOR - EPS_R 1.0e-14 - EPS_X 1.0e-14 - MAXITER 100 - &END INTERPOLATOR - ECOUPL GAUSS - ABC_QM 17.320500 17.320500 17.320500 - USE_GEEP_LIB 6 - NOCOMPATIBILITY - # - # QM_KINDS - # - &QM_KIND NA - mm_index 3 - &END QM_KIND - &QM_KIND CL - mm_index 2 - &END QM_KIND - &MM_KIND NA - radius 1.5875316249000 - &END MM_KIND - &MM_KIND CL - radius 1.5875316249000 - &END MM_KIND - &PERIODIC - GMAX 0.5 - &MULTIPOLE - RCUT 8.0 - EWALD_PRECISION 0.00000001 - &END - &END - # - &PRINT - &PERIODIC_INFO - PRINT SILENT - &END - &POTENTIAL - PRINT SILENT - &END - &END PRINT - # - &END QMMM + &DFT + CHARGE 0 + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME FAKE_POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 25 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &CHARGE + ATOM NA + CHARGE 1.0000 + &END CHARGE + &CHARGE + ATOM CL + CHARGE -1.0000 + &END CHARGE + &NONBONDED + &LENNARD-JONES + atom NA NA + EPSILON 0.0 + SIGMA 0.0 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + atom CL NA + EPSILON 0.0 + SIGMA 0.0 + RCUT 5.0 + &END LENNARD-JONES + &LENNARD-JONES + atom CL CL + EPSILON 0.0 + SIGMA 0.0 + RCUT 5.0 + &END LENNARD-JONES + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 111 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 17.320500 17.320500 17.320500 + ECOUPL GAUSS + NOCOMPATIBILITY + USE_GEEP_LIB 6 + &INTERPOLATOR + EPS_R 1.0e-14 + EPS_X 1.0e-14 + MAXITER 100 + &END INTERPOLATOR + &MM_KIND NA + RADIUS 1.5875316249000 + &END MM_KIND + &MM_KIND CL + RADIUS 1.5875316249000 + &END MM_KIND + &PERIODIC + GMAX 0.5 + &MULTIPOLE + EWALD_PRECISION 0.00000001 + RCUT 8.0 + &END MULTIPOLE + &END PERIODIC + &PRINT + &PERIODIC_INFO + PRINT SILENT + &END PERIODIC_INFO + &POTENTIAL + PRINT SILENT + &END POTENTIAL + &END PRINT + &QM_KIND NA + MM_INDEX 3 + &END QM_KIND + &QM_KIND CL + MM_INDEX 2 + &END QM_KIND + # + # QM_KINDS + # + # + # + &END QMMM + &SUBSYS + &CELL + ABC 17.320500 17.320500 17.320500 + UNIT ANGSTROM + &END CELL + &COORD + NA -8.660250 -8.660250 -8.660250 + CL 0.000000 0.000000 0.000000 + NA -8.660250 0.000000 0.000000 + CL 0.000000 8.660250 8.660250 + NA 0.000000 -8.660250 0.000000 + CL 8.660250 0.000000 8.660250 + NA 0.000000 0.000000 -8.660250 + CL 8.660250 8.660250 0.000000 + &END COORD + &KIND NA + BASIS_SET SZV-GTH + POTENTIAL GTH-P-NOEL + &END KIND + &KIND CL + BASIS_SET SZV-GTH + POTENTIAL GTH-M-NOEL + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL MEDIUM + PROGRAM QMMM + PROJECT crystal + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-1.inp b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-1.inp index cea4604a56..8fcd756404 100644 --- a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-1.inp +++ b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-1.inp @@ -1,322 +1,432 @@ -&CP2K - PROGRAM QMMM - PROJECT silica - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&DFT - CHARGE -12 - FUNCTIONAL Pade -&END - -&TOPOLOGY - FORCEFIELD ON - CONNECTIVITY PSF - CONN_FILE sio2.psf -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 51 6 -&END - -&FORCE_FIELD - nonbonded - WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI OZ 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI SI 0.0 0.0 0.0 5.0 - WILLIAMS O O 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS O OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS OZ OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS SI H1 0.0 0.0 0.0 2.0 - WILLIAMS SI H2 0.0 0.0 0.0 2.0 - WILLIAMS SI H3 0.0 0.0 0.0 2.0 - WILLIAMS OZ H1 0.0 0.0 0.0 2.0 - WILLIAMS OZ H2 0.0 0.0 0.0 2.0 - WILLIAMS OZ H3 0.0 0.0 0.0 2.0 - WILLIAMS O H1 0.0 0.0 0.0 2.0 - WILLIAMS O H2 0.0 0.0 0.0 2.0 - WILLIAMS O H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H1 0.0 0.0 0.0 2.0 - WILLIAMS H2 H2 0.0 0.0 0.0 2.0 - WILLIAMS H3 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H2 0.0 0.0 0.0 2.0 - WILLIAMS H2 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H3 0.0 0.0 0.0 2.0 - end -&END - -&QS - CUTOFF 50 - EPS_DEFAULT 1.0E-8 - COMMENSURATE -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MIXING 0.2 - MAX_SCF 1 -&END - -&KIND SI - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND OZ - ELEMENT O - CORE_CORRECTION 0.4 - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 - O 5.5083229137 1.1723235001 4.0084172688 - O 6.6203160734 2.9938328853 5.3263157167 - O 3.9306173938 3.7436298838 5.2287363956 - O 3.1649905965 0.8771213301 8.7007123324 - O 4.7760592270 2.2588703317 7.0868904956 - O 5.9316742266 0.9853261973 8.7964900270 - O 6.3609344361 2.5970086393 10.6370623833 - O 3.9662438347 3.6086615256 10.6069400152 - O 5.6864069066 5.8773340938 -1.1086343546 - O 6.6681221451 7.9387734189 0.0357417572 - O 4.2421853994 7.9782151361 -0.6196653836 - O 3.4309835164 5.2073218886 3.1731921702 - O 5.3252054026 4.7904216643 1.1819947172 - O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 - O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 - O 4.6431331754 7.2222142858 7.3617981021 - O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 - O 3.9164995200 7.9098042035 10.1859886840 - O 3.4333773823 4.9943169557 13.5918398730 - O 5.6020025928 4.5256666317 12.3709952770 - O 4.8531385372 7.0051688697 12.5533398023 - O 5.8806401928 5.7643939421 14.6218076809 - O 6.4539799759 7.6828926611 16.2937658329 - O 3.3647380692 9.7793038263 3.3001481663 - O 5.0582858285 9.6856594868 1.3838501242 - O 4.6438094743 12.1020465911 2.5695852638 - O 5.8558362257 10.3348051350 3.8463290056 - O 6.4214621380 12.3827989326 5.4557431815 - O 3.9094304715 12.8945939820 4.9408434315 - O 2.7002769961 10.0294440131 10.8906076208 - O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 - O 4.6680150011 12.1196367448 7.3054791384 - O 6.0090064994 10.4781251184 8.8059132362 - O 6.4496293687 11.7154128245 11.0839893562 - O 5.0438831198 9.7037267157 11.9170796646 - O 8.1119325358 0.8890490261 4.9620939073 - O 7.7280584060 2.6442997521 3.0843209661 - O 9.6526291118 2.6851443850 1.2947585057 - O 10.0879159279 3.6624274040 3.6205508438 - O 11.7931556533 2.8918764014 5.6837404289 - O 8.3991743895 -0.1187519773 7.4518842678 - O 8.4576410574 1.0848912347 9.7422410587 - O 7.7093885581 2.9745028044 8.3268077578 - O 9.5946003352 2.0923022100 6.6182656572 - O 10.3024368651 3.6069235867 8.7056541406 - O 10.6583824942 4.9102664659 0.3696691279 - O 8.4080024844 6.0822555815 -0.5917398970 - O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 - O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 - O 9.4734672285 7.2394422917 1.3603587426 - O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 - O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 - O 7.7944852998 7.4732292389 8.3954710395 - O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 - O 8.2302538221 4.8975123799 12.7590465677 - O 7.6323643520 7.5259495699 13.9268430077 - O 9.4100280413 7.1648899814 12.0983880667 - O 9.9358930163 7.9927967724 14.5372784473 - O 10.7980455295 9.9263099016 5.6248625138 - O 8.3087475559 10.7018943046 4.8297498937 - O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 - O 10.6908199440 9.7235489404 10.8093732234 - O 8.3737084099 10.5117819740 10.1454120514 - O 7.6650632927 12.5110081041 8.7209503792 - O 9.3146783693 12.1784815180 6.7383081136 - O 10.2798174868 12.4708392871 9.1073904452 - O 11.5050643084 10.3347057042 8.3672186877 - O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 -&END &FORCE_EVAL - &DFT + CHARGE -12 + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID &POISSON_DFT - PERIODIC NONE - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.0 - &END + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.0 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + MIXING 0.2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + atom SI O + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI OZ + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI SI + A 0.0 + B 0.0 + C 0.0 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom OZ OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H3 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 51 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 12.0 10.0 12.0 + ECOUPL GAUSS + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &PRINT + &QMMM_CHARGES + PRINT SILENT + &END QMMM_CHARGES + &END PRINT + &QM_KIND Si + MM_INDEX 9 11 25 29 30 31 + &END QM_KIND + &QM_KIND O + MM_INDEX 56 60 61 96 103 104 + &END QM_KIND + &QM_KIND OZ + MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINK + # + &END QMMM &SUBSYS &CELL - UNIT ANGSTROM - ABC 40.0 40.0 40.0 + ABC 40.0 40.0 40.0 + UNIT ANGSTROM &END CELL + &COORD + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 + O 5.5083229137 1.1723235001 4.0084172688 + O 6.6203160734 2.9938328853 5.3263157167 + O 3.9306173938 3.7436298838 5.2287363956 + O 3.1649905965 0.8771213301 8.7007123324 + O 4.7760592270 2.2588703317 7.0868904956 + O 5.9316742266 0.9853261973 8.7964900270 + O 6.3609344361 2.5970086393 10.6370623833 + O 3.9662438347 3.6086615256 10.6069400152 + O 5.6864069066 5.8773340938 -1.1086343546 + O 6.6681221451 7.9387734189 0.0357417572 + O 4.2421853994 7.9782151361 -0.6196653836 + O 3.4309835164 5.2073218886 3.1731921702 + O 5.3252054026 4.7904216643 1.1819947172 + O 4.7297183236 7.2533533834 1.8299859670 + OZ 5.9387367710 5.7596590874 3.6007424538 + O 6.2161931847 7.5640809970 5.3277138364 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 + O 4.6431331754 7.2222142858 7.3617981021 + O 5.8751432703 5.8016523189 9.2046454896 + OZ 6.5589974414 7.8223341885 10.6881156003 + O 3.9164995200 7.9098042035 10.1859886840 + O 3.4333773823 4.9943169557 13.5918398730 + O 5.6020025928 4.5256666317 12.3709952770 + O 4.8531385372 7.0051688697 12.5533398023 + O 5.8806401928 5.7643939421 14.6218076809 + O 6.4539799759 7.6828926611 16.2937658329 + O 3.3647380692 9.7793038263 3.3001481663 + O 5.0582858285 9.6856594868 1.3838501242 + O 4.6438094743 12.1020465911 2.5695852638 + O 5.8558362257 10.3348051350 3.8463290056 + O 6.4214621380 12.3827989326 5.4557431815 + O 3.9094304715 12.8945939820 4.9408434315 + O 2.7002769961 10.0294440131 10.8906076208 + O 3.4279659906 9.7564626054 8.3526917158 + OZ 5.1054629654 9.6321196791 6.4067475698 + O 4.6680150011 12.1196367448 7.3054791384 + O 6.0090064994 10.4781251184 8.8059132362 + O 6.4496293687 11.7154128245 11.0839893562 + O 5.0438831198 9.7037267157 11.9170796646 + O 8.1119325358 0.8890490261 4.9620939073 + O 7.7280584060 2.6442997521 3.0843209661 + O 9.6526291118 2.6851443850 1.2947585057 + O 10.0879159279 3.6624274040 3.6205508438 + O 11.7931556533 2.8918764014 5.6837404289 + O 8.3991743895 -0.1187519773 7.4518842678 + O 8.4576410574 1.0848912347 9.7422410587 + O 7.7093885581 2.9745028044 8.3268077578 + O 9.5946003352 2.0923022100 6.6182656572 + O 10.3024368651 3.6069235867 8.7056541406 + O 10.6583824942 4.9102664659 0.3696691279 + O 8.4080024844 6.0822555815 -0.5917398970 + O 8.6177271917 4.9556482159 1.8843195784 + OZ 10.9292729491 5.5906626768 5.0833400753 + O 8.2704524926 6.0288640420 4.7145442765 + OZ 7.4958334725 7.8870017322 3.1314483766 + O 9.4734672285 7.2394422917 1.3603587426 + O 10.2273229048 8.5155253428 3.5619775475 + OZ 9.0617784524 4.7644582122 6.7379150447 + O 10.4378639646 4.8455844819 10.9990092784 + OZ 8.1774514985 5.7796925244 10.2304484460 + O 7.7944852998 7.4732292389 8.3954710395 + O 9.6470625765 7.2886557082 6.4474652433 + OZ 10.2743975162 7.9413927626 8.7814224141 + O 8.2302538221 4.8975123799 12.7590465677 + O 7.6323643520 7.5259495699 13.9268430077 + O 9.4100280413 7.1648899814 12.0983880667 + O 9.9358930163 7.9927967724 14.5372784473 + O 10.7980455295 9.9263099016 5.6248625138 + O 8.3087475559 10.7018943046 4.8297498937 + O 7.2096089087 12.2586792717 2.9459484499 + OZ 8.7402950445 9.5736309428 7.2334617306 + O 10.6908199440 9.7235489404 10.8093732234 + O 8.3737084099 10.5117819740 10.1454120514 + O 7.6650632927 12.5110081041 8.7209503792 + O 9.3146783693 12.1784815180 6.7383081136 + O 10.2798174868 12.4708392871 9.1073904452 + O 11.5050643084 10.3347057042 8.3672186877 + O 8.9376126635 9.6420744803 12.6201089590 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 + &END COORD + &KIND SI + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND OZ + BASIS_SET SZV-GTH + CORE_CORRECTION 0.4 + ELEMENT O + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &TOPOLOGY + CONN_FILE sio2.psf + CONNECTIVITY PSF + &END TOPOLOGY &END SUBSYS - - &QMMM - NOCOMPATIBILITY - ECOUPL GAUSS - ABC_QM 12.0 10.0 12.0 - # - # QM_KINDS - # - &QM_KIND Si - mm_index 9 11 25 29 30 31 - &END QM_KIND - &QM_KIND O - mm_index 56 60 61 96 103 104 - &END QM_KIND - &QM_KIND OZ - mm_index 55 57 58 59 62 77 95 97 100 102 113 105 - &END QM_KIND - # - # MM_KINDS - # - &PRINT - &QMMM_CHARGES - PRINT SILENT - &END - &END PRINT - # - # LINK - # - &END QMMM &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT silica + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-2.inp b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-2.inp index 2e734f6046..6a9c15ae2f 100644 --- a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-2.inp +++ b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-2.inp @@ -1,333 +1,443 @@ -&CP2K - PROGRAM QMMM - PROJECT silica - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve ensemble type (nve,nvt,npt_i,npt_f) - steps: 1 total number of steps - timestep: 0.5 fs time step [fs] - temperature: 298 temperature [K] - restart: init start type (init,pos,posvel) - print files 100 - print screen 1 -&END - -&PRINT MEDIUM -&END - -&DFT - CHARGE -12 - FUNCTIONAL Pade -&END - -&TOPOLOGY - FORCEFIELD ON - CONNECTIVITY PSF - CONN_FILE sio2.psf -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 51 6 -&END - -&FORCE_FIELD - nonbonded - WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI OZ 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI SI 0.0 0.0 0.0 5.0 - WILLIAMS O O 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS O OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS OZ OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS SI H1 0.0 0.0 0.0 2.0 - WILLIAMS SI H2 0.0 0.0 0.0 2.0 - WILLIAMS SI H3 0.0 0.0 0.0 2.0 - WILLIAMS OZ H1 0.0 0.0 0.0 2.0 - WILLIAMS OZ H2 0.0 0.0 0.0 2.0 - WILLIAMS OZ H3 0.0 0.0 0.0 2.0 - WILLIAMS O H1 0.0 0.0 0.0 2.0 - WILLIAMS O H2 0.0 0.0 0.0 2.0 - WILLIAMS O H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H1 0.0 0.0 0.0 2.0 - WILLIAMS H2 H2 0.0 0.0 0.0 2.0 - WILLIAMS H3 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H2 0.0 0.0 0.0 2.0 - WILLIAMS H2 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H3 0.0 0.0 0.0 2.0 - end -&END - -&QS - CUTOFF 50 - EPS_DEFAULT 1.0E-8 - COMMENSURATE -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MIXING 0.2 - MAX_SCF 1 -&END - -&KIND SI - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND OZ - ELEMENT O - CORE_CORRECTION 0.4 - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 - O 5.5083229137 1.1723235001 4.0084172688 - O 6.6203160734 2.9938328853 5.3263157167 - O 3.9306173938 3.7436298838 5.2287363956 - O 3.1649905965 0.8771213301 8.7007123324 - O 4.7760592270 2.2588703317 7.0868904956 - O 5.9316742266 0.9853261973 8.7964900270 - O 6.3609344361 2.5970086393 10.6370623833 - O 3.9662438347 3.6086615256 10.6069400152 - O 5.6864069066 5.8773340938 -1.1086343546 - O 6.6681221451 7.9387734189 0.0357417572 - O 4.2421853994 7.9782151361 -0.6196653836 - O 3.4309835164 5.2073218886 3.1731921702 - O 5.3252054026 4.7904216643 1.1819947172 - O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 - O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 - O 4.6431331754 7.2222142858 7.3617981021 - O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 - O 3.9164995200 7.9098042035 10.1859886840 - O 3.4333773823 4.9943169557 13.5918398730 - O 5.6020025928 4.5256666317 12.3709952770 - O 4.8531385372 7.0051688697 12.5533398023 - O 5.8806401928 5.7643939421 14.6218076809 - O 6.4539799759 7.6828926611 16.2937658329 - O 3.3647380692 9.7793038263 3.3001481663 - O 5.0582858285 9.6856594868 1.3838501242 - O 4.6438094743 12.1020465911 2.5695852638 - O 5.8558362257 10.3348051350 3.8463290056 - O 6.4214621380 12.3827989326 5.4557431815 - O 3.9094304715 12.8945939820 4.9408434315 - O 2.7002769961 10.0294440131 10.8906076208 - O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 - O 4.6680150011 12.1196367448 7.3054791384 - O 6.0090064994 10.4781251184 8.8059132362 - O 6.4496293687 11.7154128245 11.0839893562 - O 5.0438831198 9.7037267157 11.9170796646 - O 8.1119325358 0.8890490261 4.9620939073 - O 7.7280584060 2.6442997521 3.0843209661 - O 9.6526291118 2.6851443850 1.2947585057 - O 10.0879159279 3.6624274040 3.6205508438 - O 11.7931556533 2.8918764014 5.6837404289 - O 8.3991743895 -0.1187519773 7.4518842678 - O 8.4576410574 1.0848912347 9.7422410587 - O 7.7093885581 2.9745028044 8.3268077578 - O 9.5946003352 2.0923022100 6.6182656572 - O 10.3024368651 3.6069235867 8.7056541406 - O 10.6583824942 4.9102664659 0.3696691279 - O 8.4080024844 6.0822555815 -0.5917398970 - O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 - O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 - O 9.4734672285 7.2394422917 1.3603587426 - O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 - O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 - O 7.7944852998 7.4732292389 8.3954710395 - O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 - O 8.2302538221 4.8975123799 12.7590465677 - O 7.6323643520 7.5259495699 13.9268430077 - O 9.4100280413 7.1648899814 12.0983880667 - O 9.9358930163 7.9927967724 14.5372784473 - O 10.7980455295 9.9263099016 5.6248625138 - O 8.3087475559 10.7018943046 4.8297498937 - O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 - O 10.6908199440 9.7235489404 10.8093732234 - O 8.3737084099 10.5117819740 10.1454120514 - O 7.6650632927 12.5110081041 8.7209503792 - O 9.3146783693 12.1784815180 6.7383081136 - O 10.2798174868 12.4708392871 9.1073904452 - O 11.5050643084 10.3347057042 8.3672186877 - O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 -&END &FORCE_EVAL - &DFT + CHARGE -12 + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID &POISSON_DFT - PERIODIC NONE - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.0 - &END + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.0 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + MIXING 0.2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + atom SI O + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI OZ + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI SI + A 0.0 + B 0.0 + C 0.0 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom OZ OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H3 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 51 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 12.0 10.0 12.0 + ECOUPL GAUSS + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &FORCEFIELD + &NONBONDED + &WILLIAMS + A 603935406. + ATOM SI OZ + B 5.6077 + C 2244282. + RCUT 5.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &PRINT + &QMMM_CHARGES + PRINT SILENT + &END QMMM_CHARGES + &END PRINT + &QM_KIND Si + MM_INDEX 9 11 25 29 30 31 + &END QM_KIND + &QM_KIND O + MM_INDEX 56 60 61 96 103 104 + &END QM_KIND + &QM_KIND OZ + MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # FORCEFIELD + # + &END QMMM &SUBSYS &CELL - UNIT ANGSTROM - ABC 40.0 40.0 40.0 + ABC 40.0 40.0 40.0 + UNIT ANGSTROM &END CELL + &COORD + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 + O 5.5083229137 1.1723235001 4.0084172688 + O 6.6203160734 2.9938328853 5.3263157167 + O 3.9306173938 3.7436298838 5.2287363956 + O 3.1649905965 0.8771213301 8.7007123324 + O 4.7760592270 2.2588703317 7.0868904956 + O 5.9316742266 0.9853261973 8.7964900270 + O 6.3609344361 2.5970086393 10.6370623833 + O 3.9662438347 3.6086615256 10.6069400152 + O 5.6864069066 5.8773340938 -1.1086343546 + O 6.6681221451 7.9387734189 0.0357417572 + O 4.2421853994 7.9782151361 -0.6196653836 + O 3.4309835164 5.2073218886 3.1731921702 + O 5.3252054026 4.7904216643 1.1819947172 + O 4.7297183236 7.2533533834 1.8299859670 + OZ 5.9387367710 5.7596590874 3.6007424538 + O 6.2161931847 7.5640809970 5.3277138364 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 + O 4.6431331754 7.2222142858 7.3617981021 + O 5.8751432703 5.8016523189 9.2046454896 + OZ 6.5589974414 7.8223341885 10.6881156003 + O 3.9164995200 7.9098042035 10.1859886840 + O 3.4333773823 4.9943169557 13.5918398730 + O 5.6020025928 4.5256666317 12.3709952770 + O 4.8531385372 7.0051688697 12.5533398023 + O 5.8806401928 5.7643939421 14.6218076809 + O 6.4539799759 7.6828926611 16.2937658329 + O 3.3647380692 9.7793038263 3.3001481663 + O 5.0582858285 9.6856594868 1.3838501242 + O 4.6438094743 12.1020465911 2.5695852638 + O 5.8558362257 10.3348051350 3.8463290056 + O 6.4214621380 12.3827989326 5.4557431815 + O 3.9094304715 12.8945939820 4.9408434315 + O 2.7002769961 10.0294440131 10.8906076208 + O 3.4279659906 9.7564626054 8.3526917158 + OZ 5.1054629654 9.6321196791 6.4067475698 + O 4.6680150011 12.1196367448 7.3054791384 + O 6.0090064994 10.4781251184 8.8059132362 + O 6.4496293687 11.7154128245 11.0839893562 + O 5.0438831198 9.7037267157 11.9170796646 + O 8.1119325358 0.8890490261 4.9620939073 + O 7.7280584060 2.6442997521 3.0843209661 + O 9.6526291118 2.6851443850 1.2947585057 + O 10.0879159279 3.6624274040 3.6205508438 + O 11.7931556533 2.8918764014 5.6837404289 + O 8.3991743895 -0.1187519773 7.4518842678 + O 8.4576410574 1.0848912347 9.7422410587 + O 7.7093885581 2.9745028044 8.3268077578 + O 9.5946003352 2.0923022100 6.6182656572 + O 10.3024368651 3.6069235867 8.7056541406 + O 10.6583824942 4.9102664659 0.3696691279 + O 8.4080024844 6.0822555815 -0.5917398970 + O 8.6177271917 4.9556482159 1.8843195784 + OZ 10.9292729491 5.5906626768 5.0833400753 + O 8.2704524926 6.0288640420 4.7145442765 + OZ 7.4958334725 7.8870017322 3.1314483766 + O 9.4734672285 7.2394422917 1.3603587426 + O 10.2273229048 8.5155253428 3.5619775475 + OZ 9.0617784524 4.7644582122 6.7379150447 + O 10.4378639646 4.8455844819 10.9990092784 + OZ 8.1774514985 5.7796925244 10.2304484460 + O 7.7944852998 7.4732292389 8.3954710395 + O 9.6470625765 7.2886557082 6.4474652433 + OZ 10.2743975162 7.9413927626 8.7814224141 + O 8.2302538221 4.8975123799 12.7590465677 + O 7.6323643520 7.5259495699 13.9268430077 + O 9.4100280413 7.1648899814 12.0983880667 + O 9.9358930163 7.9927967724 14.5372784473 + O 10.7980455295 9.9263099016 5.6248625138 + O 8.3087475559 10.7018943046 4.8297498937 + O 7.2096089087 12.2586792717 2.9459484499 + OZ 8.7402950445 9.5736309428 7.2334617306 + O 10.6908199440 9.7235489404 10.8093732234 + O 8.3737084099 10.5117819740 10.1454120514 + O 7.6650632927 12.5110081041 8.7209503792 + O 9.3146783693 12.1784815180 6.7383081136 + O 10.2798174868 12.4708392871 9.1073904452 + O 11.5050643084 10.3347057042 8.3672186877 + O 8.9376126635 9.6420744803 12.6201089590 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 + &END COORD + &KIND SI + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND OZ + BASIS_SET SZV-GTH + CORE_CORRECTION 0.4 + ELEMENT O + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &TOPOLOGY + CONN_FILE sio2.psf + CONNECTIVITY PSF + &END TOPOLOGY &END SUBSYS - - &QMMM - NOCOMPATIBILITY - ECOUPL GAUSS - ABC_QM 12.0 10.0 12.0 - # - # QM_KINDS - # - &QM_KIND Si - mm_index 9 11 25 29 30 31 - &END QM_KIND - &QM_KIND O - mm_index 56 60 61 96 103 104 - &END QM_KIND - &QM_KIND OZ - mm_index 55 57 58 59 62 77 95 97 100 102 113 105 - &END QM_KIND - # - # MM_KINDS - # - &PRINT - &QMMM_CHARGES - PRINT SILENT - &END - &END PRINT - # - # FORCEFIELD - # - &FORCEFIELD - &NONBONDED - &WILLIAMS - ATOM SI OZ - A 603935406. - B 5.6077 - C 2244282. - RCUT 5.0 - &END WILLIAMS - &END - &END - &END QMMM &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM QMMM + PROJECT silica + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.5 + TEMPERATURE 298 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-3.inp b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-3.inp index 59a52cd81f..ad7f8e1f63 100644 --- a/tests/QMMM/QS/regtest/sio2-qmmm-gauss-3.inp +++ b/tests/QMMM/QS/regtest/sio2-qmmm-gauss-3.inp @@ -1,314 +1,423 @@ -&CP2K - PROGRAM QMMM - PROJECT silica - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&PRINT LOW - HOMO 1 - LUMO 10 -&END - -&DFT - CHARGE -12 - FUNCTIONAL Pade -&END - -&TOPOLOGY - FORCEFIELD ON - CONNECTIVITY PSF - CONN_FILE sio2.psf -&END - -&EWALD - units angstrom - ewald_type ewald - ewald_param .44 51 6 -&END - -&FORCE_FIELD - nonbonded - WILLIAMS SI O 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI OZ 208920748.3395 4.87318 1549614.30961 5.0 - WILLIAMS SI SI 0.0 0.0 0.0 5.0 - WILLIAMS O O 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS O OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS OZ OZ 16115719.1363 2.76000 2030750.05696 5.0 - WILLIAMS SI H1 0.0 0.0 0.0 2.0 - WILLIAMS SI H2 0.0 0.0 0.0 2.0 - WILLIAMS SI H3 0.0 0.0 0.0 2.0 - WILLIAMS OZ H1 0.0 0.0 0.0 2.0 - WILLIAMS OZ H2 0.0 0.0 0.0 2.0 - WILLIAMS OZ H3 0.0 0.0 0.0 2.0 - WILLIAMS O H1 0.0 0.0 0.0 2.0 - WILLIAMS O H2 0.0 0.0 0.0 2.0 - WILLIAMS O H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H1 0.0 0.0 0.0 2.0 - WILLIAMS H2 H2 0.0 0.0 0.0 2.0 - WILLIAMS H3 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H2 0.0 0.0 0.0 2.0 - WILLIAMS H2 H3 0.0 0.0 0.0 2.0 - WILLIAMS H1 H3 0.0 0.0 0.0 2.0 - end -&END - -&QS - CUTOFF 50 - EPS_DEFAULT 1.0E-8 - COMMENSURATE -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MIXING 0.2 - MAX_SCF 2 -&END - -&KIND SI - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 -&END - -&KIND O - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND OZ - ELEMENT O - CORE_CORRECTION 0.4 - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q6 -&END - -&KIND H - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q1 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL - MM_POTENTIAL_FILE MM_POTENTIAL -&END - -&COORD - SI 2.9548060272 4.3764542511 4.3406638776 - SI 4.6336373131 1.0364131305 7.9854489687 - SI 2.9121971288 4.2904299200 9.6882780909 - SI 5.2427836311 3.3165733799 6.0261435235 - SI 5.2671569446 3.3038654347 11.5152840105 - SI 4.6997716212 5.6950773958 2.2205132252 - SI 2.7021888675 8.6820069250 4.1487662874 - SI 5.1460382072 8.2614464640 0.5976996591 - SI 4.8207863363 5.7965302886 8.0151140592 - SI 2.9183151705 8.9628620761 9.5947877909 - SI 4.9171452595 8.1077605188 6.0624901295 - SI 4.8610762960 5.6104071510 13.3720163002 - SI 4.9371724042 8.2077982752 11.5072920535 - SI 4.6770207622 10.5837191856 2.6983860820 - SI 4.7067841877 10.6427901871 7.8849116701 - SI 5.0867073720 12.9155785071 6.0631537586 - SI 6.9479507457 1.7962352470 4.2278033635 - SI 8.9825493377 3.4530783854 2.4271952520 - SI 11.2978111325 3.9727945301 4.5650699886 - SI 7.1607443793 1.8117274061 9.3961940393 - SI 9.0641346375 0.6860120570 6.2134432042 - SI 9.1637259966 3.2245680845 7.6417369659 - SI 11.0940759989 4.1721306093 9.8347135627 - SI 7.0921865864 6.7744314616 -0.9691731975 - SI 6.9908768636 6.7887617207 4.1528929332 - SI 9.4093473246 5.7621042377 0.6552200609 - SI 9.0064056037 8.2082165669 2.5026836436 - SI 11.2820535948 8.9031293066 4.6121505555 - SI 7.0782385917 6.7581891877 9.6626553472 - SI 9.4908283858 5.8730594475 5.7185521721 - SI 9.0989502154 8.1083272779 7.7212960099 - SI 11.2754771869 9.0980846578 9.4710584330 - SI 7.0536370364 6.6769941937 15.1372489001 - SI 9.1951862619 5.6079309820 11.7794867748 - SI 8.9981426615 8.1714918596 13.3310902626 - SI 6.9960672453 11.4675310653 4.2341301399 - SI 7.0278075754 11.3612154829 9.7163648205 - SI 9.4408596254 10.7754319155 5.9970467481 - SI 9.0597734651 12.8705710077 8.1003342247 - SI 9.3781700046 10.4458863733 11.3535573074 - O 5.5083229137 1.1723235001 4.0084172688 - O 6.6203160734 2.9938328853 5.3263157167 - O 3.9306173938 3.7436298838 5.2287363956 - O 3.1649905965 0.8771213301 8.7007123324 - O 4.7760592270 2.2588703317 7.0868904956 - O 5.9316742266 0.9853261973 8.7964900270 - O 6.3609344361 2.5970086393 10.6370623833 - O 3.9662438347 3.6086615256 10.6069400152 - O 5.6864069066 5.8773340938 -1.1086343546 - O 6.6681221451 7.9387734189 0.0357417572 - O 4.2421853994 7.9782151361 -0.6196653836 - O 3.4309835164 5.2073218886 3.1731921702 - O 5.3252054026 4.7904216643 1.1819947172 - O 4.7297183236 7.2533533834 1.8299859670 - OZ 5.9387367710 5.7596590874 3.6007424538 - O 6.2161931847 7.5640809970 5.3277138364 - OZ 3.6022292453 7.8448172320 5.2064621379 - OZ 3.4027290907 5.2054460291 8.4219654114 - OZ 5.4758498419 4.8786308046 6.9101085644 - O 4.6431331754 7.2222142858 7.3617981021 - O 5.8751432703 5.8016523189 9.2046454896 - OZ 6.5589974414 7.8223341885 10.6881156003 - O 3.9164995200 7.9098042035 10.1859886840 - O 3.4333773823 4.9943169557 13.5918398730 - O 5.6020025928 4.5256666317 12.3709952770 - O 4.8531385372 7.0051688697 12.5533398023 - O 5.8806401928 5.7643939421 14.6218076809 - O 6.4539799759 7.6828926611 16.2937658329 - O 3.3647380692 9.7793038263 3.3001481663 - O 5.0582858285 9.6856594868 1.3838501242 - O 4.6438094743 12.1020465911 2.5695852638 - O 5.8558362257 10.3348051350 3.8463290056 - O 6.4214621380 12.3827989326 5.4557431815 - O 3.9094304715 12.8945939820 4.9408434315 - O 2.7002769961 10.0294440131 10.8906076208 - O 3.4279659906 9.7564626054 8.3526917158 - OZ 5.1054629654 9.6321196791 6.4067475698 - O 4.6680150011 12.1196367448 7.3054791384 - O 6.0090064994 10.4781251184 8.8059132362 - O 6.4496293687 11.7154128245 11.0839893562 - O 5.0438831198 9.7037267157 11.9170796646 - O 8.1119325358 0.8890490261 4.9620939073 - O 7.7280584060 2.6442997521 3.0843209661 - O 9.6526291118 2.6851443850 1.2947585057 - O 10.0879159279 3.6624274040 3.6205508438 - O 11.7931556533 2.8918764014 5.6837404289 - O 8.3991743895 -0.1187519773 7.4518842678 - O 8.4576410574 1.0848912347 9.7422410587 - O 7.7093885581 2.9745028044 8.3268077578 - O 9.5946003352 2.0923022100 6.6182656572 - O 10.3024368651 3.6069235867 8.7056541406 - O 10.6583824942 4.9102664659 0.3696691279 - O 8.4080024844 6.0822555815 -0.5917398970 - O 8.6177271917 4.9556482159 1.8843195784 - OZ 10.9292729491 5.5906626768 5.0833400753 - O 8.2704524926 6.0288640420 4.7145442765 - OZ 7.4958334725 7.8870017322 3.1314483766 - O 9.4734672285 7.2394422917 1.3603587426 - O 10.2273229048 8.5155253428 3.5619775475 - OZ 9.0617784524 4.7644582122 6.7379150447 - O 10.4378639646 4.8455844819 10.9990092784 - OZ 8.1774514985 5.7796925244 10.2304484460 - O 7.7944852998 7.4732292389 8.3954710395 - O 9.6470625765 7.2886557082 6.4474652433 - OZ 10.2743975162 7.9413927626 8.7814224141 - O 8.2302538221 4.8975123799 12.7590465677 - O 7.6323643520 7.5259495699 13.9268430077 - O 9.4100280413 7.1648899814 12.0983880667 - O 9.9358930163 7.9927967724 14.5372784473 - O 10.7980455295 9.9263099016 5.6248625138 - O 8.3087475559 10.7018943046 4.8297498937 - O 7.2096089087 12.2586792717 2.9459484499 - OZ 8.7402950445 9.5736309428 7.2334617306 - O 10.6908199440 9.7235489404 10.8093732234 - O 8.3737084099 10.5117819740 10.1454120514 - O 7.6650632927 12.5110081041 8.7209503792 - O 9.3146783693 12.1784815180 6.7383081136 - O 10.2798174868 12.4708392871 9.1073904452 - O 11.5050643084 10.3347057042 8.3672186877 - O 8.9376126635 9.6420744803 12.6201089590 - H1 1.8375576724 3.5145493091 3.9744563239 - H1 2.6821866538 5.2875671216 5.4528460213 - H2 4.8385724081 -0.0052788883 7.0108676730 - H1 1.9800139389 3.2780033573 9.1790934106 - H1 2.3749652567 5.1354039156 10.7455922715 - H2 4.7344040798 2.4525845786 12.5562975785 - H1 1.9814608868 7.7346466646 3.3140705325 - H1 1.9060341334 9.3043784941 5.2002938153 - H2 1.7137425799 8.2607737239 9.2138548857 - H2 5.4697473864 14.2335374511 6.5183821019 - H2 12.3264422362 4.2707679923 3.5922080556 - H2 10.3219337191 0.1657229893 5.7210597951 - H1 12.2003238699 3.2950052615 10.1973696091 - H1 11.4174689076 5.2344966021 8.8890249959 - H2 7.5044895715 7.3891244735 -2.2175395915 - H2 8.8141222669 9.5463542603 1.9869990907 - H1 12.0522584721 7.8776506459 5.2897784311 - H1 12.0361820336 9.7268856306 3.6741183571 - H2 12.4684740539 8.2992851634 9.6754580972 - H2 8.1097106323 5.8646311620 15.6934134144 - H2 8.9458438402 14.2888741744 7.8429194866 - H2 9.5135255379 11.8217408326 11.7465140489 - H3 4.8574347259 1.8203758987 4.0816266452 - H3 2.8363789342 1.6749279241 9.0175520022 - H3 4.9630079008 6.5152856767 -1.1519251086 - H3 3.3555421275 8.0404830069 -0.4412984612 - H3 5.4587926692 5.1371018393 0.2806252721 - H3 3.4198387346 4.5725734231 14.3936141683 - H3 6.0403462328 8.4076250021 15.9383147535 - H3 5.5621459069 12.3975704241 2.4920368509 - H3 4.1169165974 12.6496406440 4.0313952128 - H3 2.3604248349 10.8398780763 10.6504105577 - H3 5.9628305686 10.9856291144 11.4926336560 - H3 4.1365817918 9.9871935676 11.6777402586 - H3 9.9173738518 1.8303915848 1.4328410466 - H3 11.0220092806 2.5631515399 6.1439153807 - H3 8.4738565546 0.2300211411 8.3512922520 - H3 9.1726463168 1.6894875406 9.7412237997 - H3 10.4869095314 3.9832636223 0.5354823867 - H3 7.3183531473 4.7930371721 12.5249893429 - H3 10.8062975307 8.0410117464 14.3020437472 - H3 7.8021522451 11.9255067317 2.3443995895 - H3 10.8061389091 11.7013928072 8.8329408363 - H3 11.3769343646 10.1616674344 7.4410570384 -&END &FORCE_EVAL - &DFT + CHARGE -12 + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + COMMENSURATE + CUTOFF 50 + &END MGRID &POISSON_DFT - PERIODIC NONE - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.4 - &END + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.4 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 2 + MIXING 0.2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &MM + &FORCEFIELD + &NONBONDED + &WILLIAMS + atom SI O + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI OZ + A 208920748.3395 + B 4.87318 + C 1549614.30961 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI SI + A 0.0 + B 0.0 + C 0.0 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O O + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom O OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom OZ OZ + A 16115719.1363 + B 2.76000 + C 2030750.05696 + RCUT 5.0 + &END WILLIAMS + &WILLIAMS + atom SI H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom SI H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom OZ H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom O H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H1 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H3 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H2 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H2 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &WILLIAMS + atom H1 H3 + A 0.0 + B 0.0 + C 0.0 + RCUT 2.0 + &END WILLIAMS + &END NONBONDED + &END FORCEFIELD + &POISSON_MM + &EWALD + EWALD_TYPE ewald + ALPHA .44 + GMAX 51 + &END EWALD + &END POISSON_MM + &END MM + &QMMM + ABC_QM 12.0 10.0 12.0 + ECOUPL GAUSS + NOCOMPATIBILITY + MM_POTENTIAL_FILE_NAME MM_POTENTIAL + &PRINT + &QMMM_CHARGES + PRINT SILENT + &END QMMM_CHARGES + &END PRINT + &QM_KIND Si + MM_INDEX 9 11 25 29 30 31 + &END QM_KIND + &QM_KIND O + MM_INDEX 56 60 61 96 103 104 + &END QM_KIND + &QM_KIND OZ + MM_INDEX 55 57 58 59 62 77 95 97 100 102 113 105 + &END QM_KIND + # + # QM_KINDS + # + # + # MM_KINDS + # + # + # LINK + # + &END QMMM &SUBSYS &CELL - UNIT ANGSTROM - ABC 40.0 40.0 40.0 + ABC 40.0 40.0 40.0 + UNIT ANGSTROM &END CELL + &COORD + SI 2.9548060272 4.3764542511 4.3406638776 + SI 4.6336373131 1.0364131305 7.9854489687 + SI 2.9121971288 4.2904299200 9.6882780909 + SI 5.2427836311 3.3165733799 6.0261435235 + SI 5.2671569446 3.3038654347 11.5152840105 + SI 4.6997716212 5.6950773958 2.2205132252 + SI 2.7021888675 8.6820069250 4.1487662874 + SI 5.1460382072 8.2614464640 0.5976996591 + SI 4.8207863363 5.7965302886 8.0151140592 + SI 2.9183151705 8.9628620761 9.5947877909 + SI 4.9171452595 8.1077605188 6.0624901295 + SI 4.8610762960 5.6104071510 13.3720163002 + SI 4.9371724042 8.2077982752 11.5072920535 + SI 4.6770207622 10.5837191856 2.6983860820 + SI 4.7067841877 10.6427901871 7.8849116701 + SI 5.0867073720 12.9155785071 6.0631537586 + SI 6.9479507457 1.7962352470 4.2278033635 + SI 8.9825493377 3.4530783854 2.4271952520 + SI 11.2978111325 3.9727945301 4.5650699886 + SI 7.1607443793 1.8117274061 9.3961940393 + SI 9.0641346375 0.6860120570 6.2134432042 + SI 9.1637259966 3.2245680845 7.6417369659 + SI 11.0940759989 4.1721306093 9.8347135627 + SI 7.0921865864 6.7744314616 -0.9691731975 + SI 6.9908768636 6.7887617207 4.1528929332 + SI 9.4093473246 5.7621042377 0.6552200609 + SI 9.0064056037 8.2082165669 2.5026836436 + SI 11.2820535948 8.9031293066 4.6121505555 + SI 7.0782385917 6.7581891877 9.6626553472 + SI 9.4908283858 5.8730594475 5.7185521721 + SI 9.0989502154 8.1083272779 7.7212960099 + SI 11.2754771869 9.0980846578 9.4710584330 + SI 7.0536370364 6.6769941937 15.1372489001 + SI 9.1951862619 5.6079309820 11.7794867748 + SI 8.9981426615 8.1714918596 13.3310902626 + SI 6.9960672453 11.4675310653 4.2341301399 + SI 7.0278075754 11.3612154829 9.7163648205 + SI 9.4408596254 10.7754319155 5.9970467481 + SI 9.0597734651 12.8705710077 8.1003342247 + SI 9.3781700046 10.4458863733 11.3535573074 + O 5.5083229137 1.1723235001 4.0084172688 + O 6.6203160734 2.9938328853 5.3263157167 + O 3.9306173938 3.7436298838 5.2287363956 + O 3.1649905965 0.8771213301 8.7007123324 + O 4.7760592270 2.2588703317 7.0868904956 + O 5.9316742266 0.9853261973 8.7964900270 + O 6.3609344361 2.5970086393 10.6370623833 + O 3.9662438347 3.6086615256 10.6069400152 + O 5.6864069066 5.8773340938 -1.1086343546 + O 6.6681221451 7.9387734189 0.0357417572 + O 4.2421853994 7.9782151361 -0.6196653836 + O 3.4309835164 5.2073218886 3.1731921702 + O 5.3252054026 4.7904216643 1.1819947172 + O 4.7297183236 7.2533533834 1.8299859670 + OZ 5.9387367710 5.7596590874 3.6007424538 + O 6.2161931847 7.5640809970 5.3277138364 + OZ 3.6022292453 7.8448172320 5.2064621379 + OZ 3.4027290907 5.2054460291 8.4219654114 + OZ 5.4758498419 4.8786308046 6.9101085644 + O 4.6431331754 7.2222142858 7.3617981021 + O 5.8751432703 5.8016523189 9.2046454896 + OZ 6.5589974414 7.8223341885 10.6881156003 + O 3.9164995200 7.9098042035 10.1859886840 + O 3.4333773823 4.9943169557 13.5918398730 + O 5.6020025928 4.5256666317 12.3709952770 + O 4.8531385372 7.0051688697 12.5533398023 + O 5.8806401928 5.7643939421 14.6218076809 + O 6.4539799759 7.6828926611 16.2937658329 + O 3.3647380692 9.7793038263 3.3001481663 + O 5.0582858285 9.6856594868 1.3838501242 + O 4.6438094743 12.1020465911 2.5695852638 + O 5.8558362257 10.3348051350 3.8463290056 + O 6.4214621380 12.3827989326 5.4557431815 + O 3.9094304715 12.8945939820 4.9408434315 + O 2.7002769961 10.0294440131 10.8906076208 + O 3.4279659906 9.7564626054 8.3526917158 + OZ 5.1054629654 9.6321196791 6.4067475698 + O 4.6680150011 12.1196367448 7.3054791384 + O 6.0090064994 10.4781251184 8.8059132362 + O 6.4496293687 11.7154128245 11.0839893562 + O 5.0438831198 9.7037267157 11.9170796646 + O 8.1119325358 0.8890490261 4.9620939073 + O 7.7280584060 2.6442997521 3.0843209661 + O 9.6526291118 2.6851443850 1.2947585057 + O 10.0879159279 3.6624274040 3.6205508438 + O 11.7931556533 2.8918764014 5.6837404289 + O 8.3991743895 -0.1187519773 7.4518842678 + O 8.4576410574 1.0848912347 9.7422410587 + O 7.7093885581 2.9745028044 8.3268077578 + O 9.5946003352 2.0923022100 6.6182656572 + O 10.3024368651 3.6069235867 8.7056541406 + O 10.6583824942 4.9102664659 0.3696691279 + O 8.4080024844 6.0822555815 -0.5917398970 + O 8.6177271917 4.9556482159 1.8843195784 + OZ 10.9292729491 5.5906626768 5.0833400753 + O 8.2704524926 6.0288640420 4.7145442765 + OZ 7.4958334725 7.8870017322 3.1314483766 + O 9.4734672285 7.2394422917 1.3603587426 + O 10.2273229048 8.5155253428 3.5619775475 + OZ 9.0617784524 4.7644582122 6.7379150447 + O 10.4378639646 4.8455844819 10.9990092784 + OZ 8.1774514985 5.7796925244 10.2304484460 + O 7.7944852998 7.4732292389 8.3954710395 + O 9.6470625765 7.2886557082 6.4474652433 + OZ 10.2743975162 7.9413927626 8.7814224141 + O 8.2302538221 4.8975123799 12.7590465677 + O 7.6323643520 7.5259495699 13.9268430077 + O 9.4100280413 7.1648899814 12.0983880667 + O 9.9358930163 7.9927967724 14.5372784473 + O 10.7980455295 9.9263099016 5.6248625138 + O 8.3087475559 10.7018943046 4.8297498937 + O 7.2096089087 12.2586792717 2.9459484499 + OZ 8.7402950445 9.5736309428 7.2334617306 + O 10.6908199440 9.7235489404 10.8093732234 + O 8.3737084099 10.5117819740 10.1454120514 + O 7.6650632927 12.5110081041 8.7209503792 + O 9.3146783693 12.1784815180 6.7383081136 + O 10.2798174868 12.4708392871 9.1073904452 + O 11.5050643084 10.3347057042 8.3672186877 + O 8.9376126635 9.6420744803 12.6201089590 + H1 1.8375576724 3.5145493091 3.9744563239 + H1 2.6821866538 5.2875671216 5.4528460213 + H2 4.8385724081 -0.0052788883 7.0108676730 + H1 1.9800139389 3.2780033573 9.1790934106 + H1 2.3749652567 5.1354039156 10.7455922715 + H2 4.7344040798 2.4525845786 12.5562975785 + H1 1.9814608868 7.7346466646 3.3140705325 + H1 1.9060341334 9.3043784941 5.2002938153 + H2 1.7137425799 8.2607737239 9.2138548857 + H2 5.4697473864 14.2335374511 6.5183821019 + H2 12.3264422362 4.2707679923 3.5922080556 + H2 10.3219337191 0.1657229893 5.7210597951 + H1 12.2003238699 3.2950052615 10.1973696091 + H1 11.4174689076 5.2344966021 8.8890249959 + H2 7.5044895715 7.3891244735 -2.2175395915 + H2 8.8141222669 9.5463542603 1.9869990907 + H1 12.0522584721 7.8776506459 5.2897784311 + H1 12.0361820336 9.7268856306 3.6741183571 + H2 12.4684740539 8.2992851634 9.6754580972 + H2 8.1097106323 5.8646311620 15.6934134144 + H2 8.9458438402 14.2888741744 7.8429194866 + H2 9.5135255379 11.8217408326 11.7465140489 + H3 4.8574347259 1.8203758987 4.0816266452 + H3 2.8363789342 1.6749279241 9.0175520022 + H3 4.9630079008 6.5152856767 -1.1519251086 + H3 3.3555421275 8.0404830069 -0.4412984612 + H3 5.4587926692 5.1371018393 0.2806252721 + H3 3.4198387346 4.5725734231 14.3936141683 + H3 6.0403462328 8.4076250021 15.9383147535 + H3 5.5621459069 12.3975704241 2.4920368509 + H3 4.1169165974 12.6496406440 4.0313952128 + H3 2.3604248349 10.8398780763 10.6504105577 + H3 5.9628305686 10.9856291144 11.4926336560 + H3 4.1365817918 9.9871935676 11.6777402586 + H3 9.9173738518 1.8303915848 1.4328410466 + H3 11.0220092806 2.5631515399 6.1439153807 + H3 8.4738565546 0.2300211411 8.3512922520 + H3 9.1726463168 1.6894875406 9.7412237997 + H3 10.4869095314 3.9832636223 0.5354823867 + H3 7.3183531473 4.7930371721 12.5249893429 + H3 10.8062975307 8.0410117464 14.3020437472 + H3 7.8021522451 11.9255067317 2.3443995895 + H3 10.8061389091 11.7013928072 8.8329408363 + H3 11.3769343646 10.1616674344 7.4410570384 + &END COORD + &KIND SI + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND O + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND OZ + BASIS_SET SZV-GTH + CORE_CORRECTION 0.4 + ELEMENT O + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &TOPOLOGY + CONN_FILE sio2.psf + CONNECTIVITY PSF + &END TOPOLOGY &END SUBSYS - - &QMMM - NOCOMPATIBILITY - ECOUPL GAUSS - ABC_QM 12.0 10.0 12.0 - # - # QM_KINDS - # - &QM_KIND Si - mm_index 9 11 25 29 30 31 - &END QM_KIND - &QM_KIND O - mm_index 56 60 61 96 103 104 - &END QM_KIND - &QM_KIND OZ - mm_index 55 57 58 59 62 77 95 97 100 102 113 105 - &END QM_KIND - # - # MM_KINDS - # - &PRINT - &QMMM_CHARGES - PRINT SILENT - &END - &END PRINT - # - # LINK - # - &END QMMM &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM QMMM + PROJECT silica + RUN_TYPE WFN_OPT +&END GLOBAL diff --git a/tests/QS/2H2O_bsse.inp b/tests/QS/2H2O_bsse.inp index 636209c11e..2f8c6a8880 100644 --- a/tests/QS/2H2O_bsse.inp +++ b/tests/QS/2H2O_bsse.inp @@ -1,62 +1,3 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE BSSE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 50 -&END - -&PRINT LOW -&END - -&KIND H_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND O_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -&END &FORCE_EVAL &BSSE @@ -67,6 +8,58 @@ H -1.534288 -0.833088 -3.331486 H2O2 LIST 4 5 6 &END FRAGMENT &END BSSE + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 50 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + &END COORD + &KIND H_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND O_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL - - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE BSSE + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/32H2O-md.inp b/tests/QS/32H2O-md.inp index 5b30e0abd5..e7159469d2 100644 --- a/tests/QS/32H2O-md.inp +++ b/tests/QS/32H2O-md.inp @@ -1,159 +1,158 @@ -&CP2K - PROGRAM Quickstep - PROJECT 32H2O-md - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&PRINT low -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 50 - timestep: 1.0 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.e-10 - print files 10 - print screen 10 -&END - -&DFT -FUNCTIONAL Pade -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&QS - NGRID 4 - CUTOFF 250 - REL_CUTOFF 25 - EPS_DEFAULT 1.0E-12 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 -&END - -&SCF - GUESS atomic - MAX_SCF 150 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 250 + NGRIDS 4 + REL_CUTOFF 25 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + &END QS + &SCF + MAX_SCF 150 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.E-10 + &END CONSTRAINT + &COORD + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 -3.731304762 + O 4.179791235 4.017437813 4.278956919 + O 5.739526227 1.425194470 3.944623756 + O 0.9880769904 -0.7604526774 -5.445942665 + O -0.7486084956 1.985978908 1.249393569 + O 4.127743303 -0.2347788366 -3.149234937 + O -2.473632697 2.768053541 -1.395259589 + O -0.1244591483 -2.116525304 2.404282711 + O 0.7289599404 2.823087696 -2.190058439 + O 4.256246762 -5.427190440 -2.644365321 + O -3.178814980 -0.5080095087 -4.227026260 + O -1.449127733 5.300757151 -4.805871178 + O 3.354888164 2.192810372 -1.755887879 + O 1.773895485 -4.018946218 1.769196058 + O 1.526340980 1.384163695 2.712729747 + O 2.711847022 -2.398965345 -4.253025372 + O 6.933722687 0.9317925348E-01 -1.393249413 + O -5.605868790 -2.549819381 3.151359222 + O 0.8216420921 -4.406811363 6.516554062 + O 1.577982263 3.933584498 3.762855648 + O -2.111704555 -3.741500631 -0.2199334471 + O 0.9267596283 -1.961922761 -2.063265852 + O 4.531406395 -1.030272996 -0.5475970041 + O -0.7409881228 -1.262564938 -0.2964050042E-01 + O 3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT 32H2O-md + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 50 + TIMESTEP 1.0 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/3H2O_bsse.inp b/tests/QS/3H2O_bsse.inp index 46ef002e2e..dfe5e9e797 100644 --- a/tests/QS/3H2O_bsse.inp +++ b/tests/QS/3H2O_bsse.inp @@ -1,65 +1,3 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE BSSE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 100 -&END - -&PRINT LOW -&END - -&KIND H_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND O_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END &FORCE_EVAL &BSSE @@ -73,6 +11,61 @@ H -2.090603 1.352766 1.597519 H2O3 LIST 7 8 9 &END FRAGMENT &END BSSE + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND O_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL - - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE BSSE + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/Ar.inp b/tests/QS/Ar.inp index e671e1ed71..23813c0944 100644 --- a/tests/QS/Ar.inp +++ b/tests/QS/Ar.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 30 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 30 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 12.0 12.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 30 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 12.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/Ar_pao.inp b/tests/QS/Ar_pao.inp index 6ef29efaa4..f64a54be9c 100755 --- a/tests/QS/Ar_pao.inp +++ b/tests/QS/Ar_pao.inp @@ -1,50 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&PAO - SUBSPACE_POS_PRECISION 1.0e-6 - DO_TESTS -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 30 - PAO -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 30 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 - PAO_MIN_BAS 4 3 2 1 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 12.0 12.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 300 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + PAO + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 30 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 12.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + PAO_MIN_BAS 4 3 2 1 + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/C.inp b/tests/QS/C.inp index bf35addd4b..e278102fe8 100644 --- a/tests/QS/C.inp +++ b/tests/QS/C.inp @@ -1,46 +1,44 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 3 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - NGRID 1 - CUTOFF 240 - REL_CUTOFF 30 - EPS_RHO 1.0E-10 - EPS_GVG 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 30 - MIXING 0.4 - SMEAR 0.02 - ADDED_MOS 4 0 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 12.0 12.0 -&END - -&PRINT LOW - BASIS_SET - POTENTIAL - MO_OCCUPATION_NUMBERS -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&COORD - C 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 240 + NGRIDS 1 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_GVG 1.0E-8 + EPS_RHO 1.0E-10 + &END QS + &SCF + ADDED_MOS 4 0 + EPS_SCF 1.0E-5 + MAX_SCF 30 + MIXING 0.4 + SCF_GUESS ATOMIC + SMEAR 0.02 + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 12.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + C 0.000000 0.000000 0.000000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/CN.inp b/tests/QS/CN.inp index c0203b4215..7b0ebffa2b 100644 --- a/tests/QS/CN.inp +++ b/tests/QS/CN.inp @@ -1,91 +1,75 @@ -&CP2K - PROGRAM QUICKSTEP - PROJECT H2O - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE spectra -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL - RESTART_FILE RESTART_CN -&END - -&DFT - FUNCTIONAL PBE - XC_DERIV NN10_SMOOTH - EXCITATIONS TDDFPT - LSD -&END - -&QS - CUTOFF 150 - NGRID 4 - REL_CUTOFF 40 -&END - MAP_CONSISTENT - EPS_DEFAULT 1.0E-12 - -&SCF - GUESS ATOMIC - MIXING 0.2 - EPS_SCF 1.0E-5 -&END - -&PRINT low - LUMOS 5 - NO_CUBE - HOMOS -&END - -&KIND C - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q4 - LEBEDEV_GRID 70 - RADIAL_GRID 50 -&END - -&KIND N - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q5 - LEBEDEV_GRID 70 - RADIAL_GRID 50 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - ABC 20.0 20.0 20.0 - -&COORD - C 0.0 0.0 0.000 - N 0.0 0.0 1.128 -&END &FORCE_EVAL &DFT + EXCITATIONS TDDFPT + LSD + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + RESTART_FILE_NAME RESTART_CN + &MGRID + CUTOFF 150 + NGRIDS 4 + REL_CUTOFF 40 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.2 + SCF_GUESS ATOMIC + &END SCF &TDDFPT - RES_ETYPE SINGLETS - NEV 3 - REORTHO 2 - KERNEL Y - INVERT_S Y - PRECOND N - MAX_KV 60 - RESTARTS 4 - OE_CORR NONE + INVERT_S Y + KERNEL Y + MAX_KV 60 + NEV 3 + OE_CORR NONE + PRECOND N + REORTHO 2 + RES_ETYPE SINGLETS + RESTARTS 4 &XC - &XC_FUNCTIONAL + &XC_FUNCTIONAL &PADE - &END - &END XC_FUNCTIONAL + &END PADE + &END XC_FUNCTIONAL &END XC &END TDDFPT + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + C 0.0 0.0 0.000 + N 0.0 0.0 1.128 + &END COORD + &KIND C + BASIS_SET DZVP-GTH + LEBEDEV_GRID 70 + POTENTIAL GTH-PBE-q4 + RADIAL_GRID 50 + &END KIND + &KIND N + BASIS_SET DZVP-GTH + LEBEDEV_GRID 70 + POTENTIAL GTH-PBE-q5 + RADIAL_GRID 50 + &END KIND + &END SUBSYS &END FORCE_EVAL - - - - +&GLOBAL + FFTLIB FFTSG + PROGRAM QUICKSTEP + PROJECT H2O + RUN_TYPE spectra + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/H+-bloechl.inp b/tests/QS/H+-bloechl.inp index 517bb29e33..0157a0fca3 100644 --- a/tests/QS/H+-bloechl.inp +++ b/tests/QS/H+-bloechl.inp @@ -1,70 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE +1 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END &FORCE_EVAL &DFT + CHARGE +1 + &MGRID + CUTOFF 300 + &END MGRID &POISSON_DFT - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - EWALD_PRECISION 0.00000001 - RCUT 3.0 - &END - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + EWALD_PRECISION 0.00000001 + RCUT 3.0 + &END MULTIPOLE &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 5.0000 5.0000 5.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS -&END - -&COORD - H 5.0000 5.0000 5.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/H2-md-conserve.inp b/tests/QS/H2-md-conserve.inp index ed56c2b1aa..d9243961bf 100644 --- a/tests/QS/H2-md-conserve.inp +++ b/tests/QS/H2-md-conserve.inp @@ -2,58 +2,55 @@ # i.e. about 1.0E-7 fluctuations in the constant of motion # for this the very small timestep is needed -&CP2K - PROGRAM Quickstep - PROJECT H2-md - IOLEVEL 10 - FFTLIB FFTW - RUN_TYPE MD -&END - -# if not running try to switcht to FFTSG instead of FFTW - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 1000 - timestep: 0.01 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.e-10 - print files 5 - print screen 1 -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-14 -&END - -&SCF - GUESS RESTART - MIXING 0.6 - EPS_SCF 1.0E-7 -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - - -&CELL - UNIT ANGSTROM - ABC 8.0 8.0 8.0 -&END - -&COORD - H 0.0 0.0 0.85 - H 0.0 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + &END QS + &SCF + EPS_SCF 1.0E-7 + MIXING 0.6 + SCF_GUESS RESTART + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.E-10 + &END CONSTRAINT + &COORD + H 0.0 0.0 0.85 + H 0.0 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Quickstep + PROJECT H2-md + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1000 + TIMESTEP 0.01 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/H2-md.inp b/tests/QS/H2-md.inp index f455b1da60..359bcd3e13 100644 --- a/tests/QS/H2-md.inp +++ b/tests/QS/H2-md.inp @@ -1,61 +1,59 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O-md - IOLEVEL 10 - FFTLIB FFTW - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 100 - timestep: 0.1 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.e-10 - print files 10 - print screen 10 -&END - -&DFT - FUNCTIONAL pade -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-14 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 3.0E-8 -&END - -&PRINT low - COORDINATES -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.000000 0.0 0.85 - H 0.000000 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.0E-14 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 3.0E-8 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + &END CELL + &CONSTRAINT + SHAKE 1.E-10 + &END CONSTRAINT + &COORD + H 0.000000 0.0 0.85 + H 0.000000 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Quickstep + PROJECT H2O-md + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 100 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/H2O-32-OT-1.inp b/tests/QS/H2O-32-OT-1.inp index ed0ee90547..4f77e8c649 100644 --- a/tests/QS/H2O-32-OT-1.inp +++ b/tests/QS/H2O-32-OT-1.inp @@ -1,154 +1,147 @@ -# +# # First file to be run when using OT # Should be used to generate a reasonable initial guess for running # H2O-32-OT-2.inp -# -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTW -&END +# - -# if not running try to switcht to FFTSG instead of FFTW -&IO - BASIS_SET_FILE OT_BASIS -&END - -&DFT -FUNCTIONAL Pade -&END - -&QS - NGRID 3 - CUTOFF 200 - REL_CUTOFF 15 - EPS_DEFAULT 1.0E-10 - EPS_GVG 1.0E-5 - EPS_PGF_ORB 1.0E-5 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 150 - EPS_SCF 3.0E-1 -&END - -&PRINT low - NO_COORDINATES - NO_GRID_INFO -&END - -&KIND H - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME OT_BASIS + &MGRID + CUTOFF 200 + NGRIDS 3 + REL_CUTOFF 15 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + EPS_GVG 1.0E-5 + EPS_PGF_ORB 1.0E-5 + &END QS + &SCF + EPS_SCF 3.0E-1 + MAX_SCF 150 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 -3.731304762 + O 4.179791235 4.017437813 4.278956919 + O 5.739526227 1.425194470 3.944623756 + O 0.9880769904 -0.7604526774 -5.445942665 + O -0.7486084956 1.985978908 1.249393569 + O 4.127743303 -0.2347788366 -3.149234937 + O -2.473632697 2.768053541 -1.395259589 + O -0.1244591483 -2.116525304 2.404282711 + O 0.7289599404 2.823087696 -2.190058439 + O 4.256246762 -5.427190440 -2.644365321 + O -3.178814980 -0.5080095087 -4.227026260 + O -1.449127733 5.300757151 -4.805871178 + O 3.354888164 2.192810372 -1.755887879 + O 1.773895485 -4.018946218 1.769196058 + O 1.526340980 1.384163695 2.712729747 + O 2.711847022 -2.398965345 -4.253025372 + O 6.933722687 0.9317925348E-01 -1.393249413 + O -5.605868790 -2.549819381 3.151359222 + O 0.8216420921 -4.406811363 6.516554062 + O 1.577982263 3.933584498 3.762855648 + O -2.111704555 -3.741500631 -0.2199334471 + O 0.9267596283 -1.961922761 -2.063265852 + O 4.531406395 -1.030272996 -0.5475970041 + O -0.7409881228 -1.262564938 -0.2964050042E-01 + O 3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 + &END COORD + &KIND H + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Quickstep + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/H2O-32-OT-2.inp b/tests/QS/H2O-32-OT-2.inp index b746b24a84..23c3a0b2f2 100644 --- a/tests/QS/H2O-32-OT-2.inp +++ b/tests/QS/H2O-32-OT-2.inp @@ -1,159 +1,149 @@ -# -# -# This is an example for the usage of OT. +# +# +# This is an example for the usage of OT. # OT is meant to be used for large systems with large basis sets -# Currently OT can only be started from a RESTART file +# Currently OT can only be started from a RESTART file # Our strategy is to generate this using a compatible minimal basis set -# -# +# +# -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTW -&END - -&DFT -FUNCTIONAL Pade -&END - -&IO - BASIS_SET_FILE OT_BASIS -&END - - -&QS - NGRID 6 - CUTOFF 280 - REL_CUTOFF 25 -&END - -&SCF - GUESS RESTART - OT - MAX_SCF 150 -&END - -&OTSCF - MINIMIZER DIIS 7 -&END - -&PRINT low - TIMECUMUL - NO_COORDINATES - NO_GRID_INFO -&END - -&KIND H - BASIS_SET TZV2P-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET TZV2P-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583297689 5.333952476 1.560053386 - O -0.8383817981E-01 4.218663780 0.7074111762E-01 - O -1.488285575 2.692967397 4.124996411 - O -2.461600392 -2.548332788 -6.136463663 - O 4.032304846 0.1615989638 2.183254833 - O 2.950373053 -3.497693201 -1.006842587 - O -2.890160935 -4.797027234 -2.735024337 - O -0.5530454260 0.9229155447 -3.731304762 - O 4.179791235 4.017437813 4.278956919 - O 5.739526227 1.425194470 3.944623756 - O 0.9880769904 -0.7604526774 -5.445942665 - O -0.7486084956 1.985978908 1.249393569 - O 4.127743303 -0.2347788366 -3.149234937 - O -2.473632697 2.768053541 -1.395259589 - O -0.1244591483 -2.116525304 2.404282711 - O 0.7289599404 2.823087696 -2.190058439 - O 4.256246762 -5.427190440 -2.644365321 - O -3.178814980 -0.5080095087 -4.227026260 - O -1.449127733 5.300757151 -4.805871178 - O 3.354888164 2.192810372 -1.755887879 - O 1.773895485 -4.018946218 1.769196058 - O 1.526340980 1.384163695 2.712729747 - O 2.711847022 -2.398965345 -4.253025372 - O 6.933722687 0.9317925348E-01 -1.393249413 - O -5.605868790 -2.549819381 3.151359222 - O 0.8216420921 -4.406811363 6.516554062 - O 1.577982263 3.933584498 3.762855648 - O -2.111704555 -3.741500631 -0.2199334471 - O 0.9267596283 -1.961922761 -2.063265852 - O 4.531406395 -1.030272996 -0.5475970041 - O -0.7409881228 -1.262564938 -0.2964050042E-01 - O 3.655702591 3.021847981 0.9881351288 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -0.4319330407 3.397776023 0.6098455395 - H 0.3771680066 3.756511467 -0.6886130438 - H -2.465100347 2.433896513 3.916423056 - H -1.268422630 2.145280218 4.952533023 - H -1.892125951 -2.241300114 -6.921550352 - H -1.970751192 -3.321763556 -5.773588438 - H 4.272702465 -0.5261041483E-01 1.232006331 - H 4.044450054 -0.7605416061 2.641118578 - H 2.599609030 -3.901497878 -0.1290829886 - H 3.193541844 -4.283660537 -1.533719267 - H -2.810936889 -5.706575299 -2.297647010 - H -2.437780368 -4.128697758 -2.039293902 - H -0.1631074937 1.552649487 -3.085216951 - H -1.376497662 0.5441281298 -3.469319993 - H 3.275690956 3.832558136 3.876785770 - H 4.658397682 4.492063421 3.572146301 - H 5.125340585 2.066972479 4.346829978 - H 5.173050825 1.181883433 3.097545301 - H 1.640311295 -1.372758139 -4.989054376 - H 0.5460051771 -0.2200674841 -4.762032465 - H -0.1918494930E-02 1.490723481 1.540139285 - H -1.160434510 2.255845132 2.109428762 - H 5.022771941 -0.4369477014 -3.428066674 - H 3.540526558 -0.9184854699 -3.601521273 - H -1.533666189 2.719866842 -1.214282205 - H -2.702809252 1.808872843 -1.479288413 - H 0.6129357541 -2.593330478 2.010566667 - H 0.2650205224 -1.498386386 3.089635536 - H 0.6462674735 3.694035540 -2.685239926 - H 1.688396373 2.705110056 -1.947062487 - H 5.222354381 -5.046783784 -2.479812159 - H 4.174423465 -5.628880594 -3.593675197 - H -2.762642945 -1.221978776 -4.818975094 - H -3.603190774 0.7300500631E-01 -4.956001081 - H -1.397544651 4.470170160 -5.317451203 - H -2.102384737 5.091608895 -4.067818856 - H 3.407866914 1.433883114 -2.405072140 - H 3.971665855 2.958974449 -2.196784341 - H 1.121593849 -4.532382708 1.201805683 - H 1.975506254 -4.529708369 2.618243874 - H 2.317632973 1.070195797 2.251178263 - H 1.353926503 0.6575344673 3.364174769 - H 2.202516865 -3.257134491 -4.120009003 - H 3.305406513 -2.610047223 -5.099623653 - H 6.160156240 -0.1377521510 -0.7959389492 - H 6.748725535 -0.3942470966 -2.229276481 - H -4.756497093 -2.503186380 3.616255277 - H -5.473670540 -3.187087085 2.378336020 - H 0.8471944456 -3.675567977 7.225063577 - H -0.1420138281E-01 -4.240790351 5.988005790 - H 1.221156372 2.975331657 3.640169543 - H 1.367938732 4.126708783 4.659422420 - H -1.378562956 -4.425476683 -0.3696323561E-01 - H -1.825883900 -2.775931816 0.3497265488E-02 - H 0.1490037007 -1.821472466 -1.402406187 - H 1.725530890 -2.303319597 -1.536164972 - H 4.290409381 -1.980881450 -0.5815154798 - H 4.292116459 -0.5974736565 -1.390975676 - H -1.272645941 -0.4223472068 -0.9899683630E-01 - H -0.4032551232 -1.349180561 0.8731258684 - H 2.706732815 3.053771582 1.282007211 - H 3.542360904 2.615761796 0.2011227003E-01 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME OT_BASIS + &MGRID + CUTOFF 280 + NGRIDS 6 + REL_CUTOFF 25 + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 150 + SCF_GUESS RESTART + &OT ON + MINIMIZER DIIS 7 + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583297689 5.333952476 1.560053386 + O -0.8383817981E-01 4.218663780 0.7074111762E-01 + O -1.488285575 2.692967397 4.124996411 + O -2.461600392 -2.548332788 -6.136463663 + O 4.032304846 0.1615989638 2.183254833 + O 2.950373053 -3.497693201 -1.006842587 + O -2.890160935 -4.797027234 -2.735024337 + O -0.5530454260 0.9229155447 -3.731304762 + O 4.179791235 4.017437813 4.278956919 + O 5.739526227 1.425194470 3.944623756 + O 0.9880769904 -0.7604526774 -5.445942665 + O -0.7486084956 1.985978908 1.249393569 + O 4.127743303 -0.2347788366 -3.149234937 + O -2.473632697 2.768053541 -1.395259589 + O -0.1244591483 -2.116525304 2.404282711 + O 0.7289599404 2.823087696 -2.190058439 + O 4.256246762 -5.427190440 -2.644365321 + O -3.178814980 -0.5080095087 -4.227026260 + O -1.449127733 5.300757151 -4.805871178 + O 3.354888164 2.192810372 -1.755887879 + O 1.773895485 -4.018946218 1.769196058 + O 1.526340980 1.384163695 2.712729747 + O 2.711847022 -2.398965345 -4.253025372 + O 6.933722687 0.9317925348E-01 -1.393249413 + O -5.605868790 -2.549819381 3.151359222 + O 0.8216420921 -4.406811363 6.516554062 + O 1.577982263 3.933584498 3.762855648 + O -2.111704555 -3.741500631 -0.2199334471 + O 0.9267596283 -1.961922761 -2.063265852 + O 4.531406395 -1.030272996 -0.5475970041 + O -0.7409881228 -1.262564938 -0.2964050042E-01 + O 3.655702591 3.021847981 0.9881351288 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -0.4319330407 3.397776023 0.6098455395 + H 0.3771680066 3.756511467 -0.6886130438 + H -2.465100347 2.433896513 3.916423056 + H -1.268422630 2.145280218 4.952533023 + H -1.892125951 -2.241300114 -6.921550352 + H -1.970751192 -3.321763556 -5.773588438 + H 4.272702465 -0.5261041483E-01 1.232006331 + H 4.044450054 -0.7605416061 2.641118578 + H 2.599609030 -3.901497878 -0.1290829886 + H 3.193541844 -4.283660537 -1.533719267 + H -2.810936889 -5.706575299 -2.297647010 + H -2.437780368 -4.128697758 -2.039293902 + H -0.1631074937 1.552649487 -3.085216951 + H -1.376497662 0.5441281298 -3.469319993 + H 3.275690956 3.832558136 3.876785770 + H 4.658397682 4.492063421 3.572146301 + H 5.125340585 2.066972479 4.346829978 + H 5.173050825 1.181883433 3.097545301 + H 1.640311295 -1.372758139 -4.989054376 + H 0.5460051771 -0.2200674841 -4.762032465 + H -0.1918494930E-02 1.490723481 1.540139285 + H -1.160434510 2.255845132 2.109428762 + H 5.022771941 -0.4369477014 -3.428066674 + H 3.540526558 -0.9184854699 -3.601521273 + H -1.533666189 2.719866842 -1.214282205 + H -2.702809252 1.808872843 -1.479288413 + H 0.6129357541 -2.593330478 2.010566667 + H 0.2650205224 -1.498386386 3.089635536 + H 0.6462674735 3.694035540 -2.685239926 + H 1.688396373 2.705110056 -1.947062487 + H 5.222354381 -5.046783784 -2.479812159 + H 4.174423465 -5.628880594 -3.593675197 + H -2.762642945 -1.221978776 -4.818975094 + H -3.603190774 0.7300500631E-01 -4.956001081 + H -1.397544651 4.470170160 -5.317451203 + H -2.102384737 5.091608895 -4.067818856 + H 3.407866914 1.433883114 -2.405072140 + H 3.971665855 2.958974449 -2.196784341 + H 1.121593849 -4.532382708 1.201805683 + H 1.975506254 -4.529708369 2.618243874 + H 2.317632973 1.070195797 2.251178263 + H 1.353926503 0.6575344673 3.364174769 + H 2.202516865 -3.257134491 -4.120009003 + H 3.305406513 -2.610047223 -5.099623653 + H 6.160156240 -0.1377521510 -0.7959389492 + H 6.748725535 -0.3942470966 -2.229276481 + H -4.756497093 -2.503186380 3.616255277 + H -5.473670540 -3.187087085 2.378336020 + H 0.8471944456 -3.675567977 7.225063577 + H -0.1420138281E-01 -4.240790351 5.988005790 + H 1.221156372 2.975331657 3.640169543 + H 1.367938732 4.126708783 4.659422420 + H -1.378562956 -4.425476683 -0.3696323561E-01 + H -1.825883900 -2.775931816 0.3497265488E-02 + H 0.1490037007 -1.821472466 -1.402406187 + H 1.725530890 -2.303319597 -1.536164972 + H 4.290409381 -1.980881450 -0.5815154798 + H 4.292116459 -0.5974736565 -1.390975676 + H -1.272645941 -0.4223472068 -0.9899683630E-01 + H -0.4032551232 -1.349180561 0.8731258684 + H 2.706732815 3.053771582 1.282007211 + H 3.542360904 2.615761796 0.2011227003E-01 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET TZV2P-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Quickstep + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/H2O-32.inp b/tests/QS/H2O-32.inp index 3d87917984..2e67414f3c 100644 --- a/tests/QS/H2O-32.inp +++ b/tests/QS/H2O-32.inp @@ -1,149 +1,146 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&SETUP -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 15 - timestep: 0.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - WF_INTERPOLATION PS 3 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.583 5.333 1.560 H2O - H -3.777 5.331 0.943 H2O - H -5.081 4.589 1.176 H2O - O -0.083 4.218 0.070 H2O - H -0.431 3.397 0.609 H2O - H 0.377 3.756 -0.688 H2O - O -1.488 2.692 4.125 H2O - H -2.465 2.433 3.916 H2O - H -1.268 2.145 4.952 H2O - O -2.461 -2.548 -6.136 H2O - H -1.892 -2.241 -6.921 H2O - H -1.970 -3.321 -5.773 H2O - O 4.032 0.161 2.183 H2O - H 4.272 -0.052 1.232 H2O - H 4.044 -0.760 2.641 H2O - O 2.950 -3.497 -1.006 H2O - H 2.599 -3.901 -0.129 H2O - H 3.193 -4.283 -1.533 H2O - O -2.890 -4.797 -2.735 H2O - H -2.810 -5.706 -2.297 H2O - H -2.437 -4.128 -2.039 H2O - O -0.553 0.922 -3.731 H2O - H -0.163 1.552 -3.085 H2O - H -1.376 0.544 -3.469 H2O - O 4.179 4.017 4.278 H2O - H 3.275 3.832 3.876 H2O - H 4.658 4.492 3.572 H2O - O 5.739 1.425 3.944 H2O - H 5.125 2.066 4.346 H2O - H 5.173 1.181 3.097 H2O - O 0.988 -0.760 -5.445 H2O - H 1.640 -1.372 -4.989 H2O - H 0.546 -0.220 -4.762 H2O - O -0.748 1.985 1.249 H2O - H -0.001 1.490 1.540 H2O - H -1.160 2.255 2.109 H2O - O 4.127 -0.234 -3.149 H2O - H 5.022 -0.436 -3.428 H2O - H 3.540 -0.918 -3.601 H2O - O -2.473 2.768 -1.395 H2O - H -1.533 2.719 -1.214 H2O - H -2.702 1.808 -1.479 H2O - O -0.124 -2.116 2.404 H2O - H 0.612 -2.593 2.010 H2O - H 0.265 -1.498 3.089 H2O - O 0.728 2.823 -2.190 H2O - H 0.646 3.694 -2.685 H2O - H 1.688 2.705 -1.947 H2O - O 4.256 -5.427 -2.644 H2O - H 5.222 -5.046 -2.479 H2O - H 4.174 -5.628 -3.593 H2O - O -3.178 -0.508 -4.227 H2O - H -2.762 -1.221 -4.818 H2O - H -3.603 0.073 -4.956 H2O - O -1.449 5.300 -4.805 H2O - H -1.397 4.470 -5.317 H2O - H -2.102 5.091 -4.067 H2O - O 3.354 2.192 -1.755 H2O - H 3.407 1.433 -2.405 H2O - H 3.971 2.958 -2.196 H2O - O 1.773 -4.018 1.769 H2O - H 1.121 -4.532 1.201 H2O - H 1.975 -4.529 2.618 H2O - O 1.526 1.384 2.712 H2O - H 2.317 1.070 2.251 H2O - H 1.353 0.657 3.364 H2O - O 2.711 -2.398 -4.253 H2O - H 2.202 -3.257 -4.120 H2O - H 3.305 -2.610 -5.099 H2O - O 6.933 0.093 -1.393 H2O - H 6.160 -0.137 -0.795 H2O - H 6.748 -0.394 -2.229 H2O - O -5.605 -2.549 3.151 H2O - H -4.756 -2.503 3.616 H2O - H -5.473 -3.187 2.378 H2O - O 0.821 -4.406 6.516 H2O - H 0.847 -3.675 7.225 H2O - H -0.014 -4.240 5.988 H2O - O 1.577 3.933 3.762 H2O - H 1.221 2.975 3.640 H2O - H 1.367 4.126 4.659 H2O - O -2.111 -3.741 -0.219 H2O - H -1.378 -4.425 -0.036 H2O - H -1.825 -2.775 0.003 H2O - O 0.926 -1.961 -2.063 H2O - H 0.149 -1.821 -1.402 H2O - H 1.725 -2.303 -1.536 H2O - O 4.531 -1.030 -0.547 H2O - H 4.290 -1.980 -0.581 H2O - H 4.292 -0.597 -1.390 H2O - O -0.740 -1.262 -0.029 H2O - H -1.272 -0.422 -0.099 H2O - H -0.403 -1.349 0.873 H2O - O 3.655 3.021 0.988 H2O - H 2.706 3.053 1.282 H2O - H 3.542 2.615 0.020 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + WF_INTERPOLATION PS 3 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &COORD + O -4.583 5.333 1.560 H2O + H -3.777 5.331 0.943 H2O + H -5.081 4.589 1.176 H2O + O -0.083 4.218 0.070 H2O + H -0.431 3.397 0.609 H2O + H 0.377 3.756 -0.688 H2O + O -1.488 2.692 4.125 H2O + H -2.465 2.433 3.916 H2O + H -1.268 2.145 4.952 H2O + O -2.461 -2.548 -6.136 H2O + H -1.892 -2.241 -6.921 H2O + H -1.970 -3.321 -5.773 H2O + O 4.032 0.161 2.183 H2O + H 4.272 -0.052 1.232 H2O + H 4.044 -0.760 2.641 H2O + O 2.950 -3.497 -1.006 H2O + H 2.599 -3.901 -0.129 H2O + H 3.193 -4.283 -1.533 H2O + O -2.890 -4.797 -2.735 H2O + H -2.810 -5.706 -2.297 H2O + H -2.437 -4.128 -2.039 H2O + O -0.553 0.922 -3.731 H2O + H -0.163 1.552 -3.085 H2O + H -1.376 0.544 -3.469 H2O + O 4.179 4.017 4.278 H2O + H 3.275 3.832 3.876 H2O + H 4.658 4.492 3.572 H2O + O 5.739 1.425 3.944 H2O + H 5.125 2.066 4.346 H2O + H 5.173 1.181 3.097 H2O + O 0.988 -0.760 -5.445 H2O + H 1.640 -1.372 -4.989 H2O + H 0.546 -0.220 -4.762 H2O + O -0.748 1.985 1.249 H2O + H -0.001 1.490 1.540 H2O + H -1.160 2.255 2.109 H2O + O 4.127 -0.234 -3.149 H2O + H 5.022 -0.436 -3.428 H2O + H 3.540 -0.918 -3.601 H2O + O -2.473 2.768 -1.395 H2O + H -1.533 2.719 -1.214 H2O + H -2.702 1.808 -1.479 H2O + O -0.124 -2.116 2.404 H2O + H 0.612 -2.593 2.010 H2O + H 0.265 -1.498 3.089 H2O + O 0.728 2.823 -2.190 H2O + H 0.646 3.694 -2.685 H2O + H 1.688 2.705 -1.947 H2O + O 4.256 -5.427 -2.644 H2O + H 5.222 -5.046 -2.479 H2O + H 4.174 -5.628 -3.593 H2O + O -3.178 -0.508 -4.227 H2O + H -2.762 -1.221 -4.818 H2O + H -3.603 0.073 -4.956 H2O + O -1.449 5.300 -4.805 H2O + H -1.397 4.470 -5.317 H2O + H -2.102 5.091 -4.067 H2O + O 3.354 2.192 -1.755 H2O + H 3.407 1.433 -2.405 H2O + H 3.971 2.958 -2.196 H2O + O 1.773 -4.018 1.769 H2O + H 1.121 -4.532 1.201 H2O + H 1.975 -4.529 2.618 H2O + O 1.526 1.384 2.712 H2O + H 2.317 1.070 2.251 H2O + H 1.353 0.657 3.364 H2O + O 2.711 -2.398 -4.253 H2O + H 2.202 -3.257 -4.120 H2O + H 3.305 -2.610 -5.099 H2O + O 6.933 0.093 -1.393 H2O + H 6.160 -0.137 -0.795 H2O + H 6.748 -0.394 -2.229 H2O + O -5.605 -2.549 3.151 H2O + H -4.756 -2.503 3.616 H2O + H -5.473 -3.187 2.378 H2O + O 0.821 -4.406 6.516 H2O + H 0.847 -3.675 7.225 H2O + H -0.014 -4.240 5.988 H2O + O 1.577 3.933 3.762 H2O + H 1.221 2.975 3.640 H2O + H 1.367 4.126 4.659 H2O + O -2.111 -3.741 -0.219 H2O + H -1.378 -4.425 -0.036 H2O + H -1.825 -2.775 0.003 H2O + O 0.926 -1.961 -2.063 H2O + H 0.149 -1.821 -1.402 H2O + H 1.725 -2.303 -1.536 H2O + O 4.531 -1.030 -0.547 H2O + H 4.290 -1.980 -0.581 H2O + H 4.292 -0.597 -1.390 H2O + O -0.740 -1.262 -0.029 H2O + H -1.272 -0.422 -0.099 H2O + H -0.403 -1.349 0.873 H2O + O 3.655 3.021 0.988 H2O + H 2.706 3.053 1.282 H2O + H 3.542 2.615 0.020 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 15 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/H2O-3x3.inp b/tests/QS/H2O-3x3.inp index f0d0b94507..3fdab2a26a 100644 --- a/tests/QS/H2O-3x3.inp +++ b/tests/QS/H2O-3x3.inp @@ -1,149 +1,153 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - FFTLIB FFTSG - RUN_TYPE MD -&END -&CONSTRAINTS - g3x3 add 1 1 2 3 1.88 1.88 3.08 -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 10 - timestep: 0.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: on -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - WF_INTERPOLATION PS 3 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END - -&COORD - O -4.5803850683 5.3285581925 1.5549187956 H2O - H -3.7604943795 5.3979691509 0.9957280291 H2O - H -5.1517647165 4.5818585527 1.2298067443 H2O - O -0.0853350645 4.2086283268 0.0698550959 H2O - H -0.4458356760 3.4770174657 0.6395197808 H2O - H 0.3947472610 3.8254091463 -0.7127028694 H2O - O -1.4953593399 2.6862416221 4.1232392749 H2O - H -2.4345155647 2.4676332650 3.8784356776 H2O - H -1.2283001498 2.1777287552 4.9355365617 H2O - O -2.4547186675 -2.5462518569 -6.1400653424 H2O - H -1.9310623144 -2.2135368751 -6.9177655673 H2O - H -1.9994156669 -3.3323778647 -5.7345558662 H2O - O 4.0307830323 0.1541896523 2.1832348870 H2O - H 4.2649617153 0.0030407446 1.2282232802 H2O - H 4.0298059872 -0.7109801604 2.6743693524 H2O - O 2.9508515903 -3.5021479439 -0.9984558712 H2O - H 2.6012907216 -3.8416252158 -0.1311062448 H2O - H 3.2096992927 -4.2645560904 -1.5828056040 H2O - O -2.8849943607 -4.7998943675 -2.7250617504 H2O - H -2.8290557291 -5.7128474339 -2.3337557473 H2O - H -2.4725827714 -4.1387532264 -2.1065620145 H2O - O -0.5460364145 0.9257191487 -3.7365780782 H2O - H -0.1861951294 1.5550058266 -3.0552226038 H2O - H -1.4105517068 0.5446772437 -3.4248841444 H2O - O 4.1766687626 4.0212378784 4.2744137120 H2O - H 3.2718945174 3.8104366672 3.9184934017 H2O - H 4.7089478298 4.5040316795 3.5864297165 H2O - O 5.7315517031 1.4280656998 3.9371209089 H2O - H 5.1730256551 2.0895717689 4.4272139592 H2O - H 5.2627649955 1.1327205405 3.1108382109 H2O - O 0.9873998380 -0.7627887427 -5.4453987938 H2O - H 1.6389903145 -1.3729883797 -5.0062870082 H2O - H 0.5324786527 -0.2016118829 -4.7613957454 H2O - O -0.7467108707 1.9876035461 1.2498643828 H2O - H 0.0578055475 1.4522263708 1.4862060503 H2O - H -1.2098323871 2.2891163001 2.0771136257 H2O - O 4.1274462424 -0.2387934100 -3.1480788966 H2O - H 5.0668759909 -0.4173977956 -3.4224965080 H2O - H 3.5159015303 -0.8919253175 -3.5830094373 H2O - O -2.4736367357 2.7626725932 -1.3927018967 H2O - H -1.4969645843 2.7920565667 -1.2056701571 H2O - H -2.7729095279 1.8190593913 -1.4915083335 H2O - O -0.1207862582 -2.1148716808 2.4052896788 H2O - H 0.6232723587 -2.6229265153 1.9834012325 H2O - H 0.2391236518 -1.4926147951 3.0930352850 H2O - O 0.7298256791 2.8207561294 -2.1942978719 H2O - H 0.6282747562 3.6816793625 -2.6823874580 H2O - H 1.6819763598 2.6837177050 -1.9406004319 H2O - O 4.2627814343 -5.4283037968 -2.6465168989 H2O - H 5.1724738376 -5.0651109204 -2.4724953419 H2O - H 4.1582362423 -5.6348648181 -3.6140579297 H2O - O -3.1808065581 -0.5137086531 -4.2321566700 H2O - H -2.7335388143 -1.2491157918 -4.7310161490 H2O - H -3.6213425637 0.1107343005 -4.8691275555 H2O - O -1.4496211354 5.2957026724 -4.8032453855 H2O - H -1.3655546151 4.4739626409 -5.3576901202 H2O - H -2.0835142020 5.1366854390 -4.0531614389 H2O - O 3.3570242498 2.1970113800 -1.7618362644 H2O - H 3.3774682996 1.4120915644 -2.3727501609 H2O - H 3.9192299301 2.9301340077 -2.1308741179 H2O - O 1.7707232674 -4.0183228450 1.7715689243 H2O - H 1.1317447276 -4.5304245910 1.2065989576 H2O - H 1.9692908128 -4.5243308336 2.6047913730 H2O - O 1.5287170988 1.3774649599 2.7139443575 H2O - H 2.3403053920 1.1124841766 2.2032169294 H2O - H 1.3072538829 0.6791987394 3.3870796992 H2O - O 2.7143098096 -2.4055490440 -4.2584135240 H2O - H 2.1780554306 -3.2234978648 -4.0764140187 H2O - H 3.2939072505 -2.5487698773 -5.0542071423 H2O - O 6.9280763769 0.0934274722 -1.3900127875 H2O - H 6.1842206078 -0.1104999160 -0.7616617400 H2O - H 6.7836901318 -0.3796625128 -2.2531879145 H2O - O -5.6090445955 -2.5499425427 3.1469085643 H2O - H -4.7505231730 -2.4806276893 3.6447732347 H2O - H -5.5086314918 -3.1770702063 2.3811664599 H2O - O 0.8210910565 -4.4023190606 6.5166276367 H2O - H 0.8793564364 -3.7005013196 7.2193294426 H2O - H -0.0013855913 -4.2714756767 5.9724355836 H2O - O 1.5707779801 3.9293781336 3.7646595048 H2O - H 1.2482998910 3.0043238585 3.5914100674 H2O - H 1.3722474354 4.1885036102 4.7044321349 H2O - O -2.1154986868 -3.7408042005 -0.2195744478 H2O - H -1.3853533857 -4.3917200723 -0.0381105005 H2O - H -1.8127860594 -2.8194136830 0.0020950932 H2O - O 0.9324252672 -1.9642824470 -2.0578908802 H2O - H 0.1688299440 -1.8204985567 -1.4366168761 H2O - H 1.7236072025 -2.2952831484 -1.5537058258 H2O - O 4.5323726147 -1.0281137650 -0.5493793911 H2O - H 4.2884171579 -1.9921741789 -0.5777703167 H2O - H 4.2916229813 -0.5907332698 -1.4098854670 H2O - O -0.7404716505 -1.2580518328 -0.0297493872 H2O - H -1.2736229172 -0.4216557168 -0.1067172862 H2O - H -0.3927048837 -1.3557814035 0.8972026023 H2O - O 3.6469473120 3.0213992952 0.9780366518 H2O - H 2.7258558443 3.0843010631 1.3486669565 H2O - H 3.6187847671 2.6406359692 0.0593641372 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + WF_INTERPOLATION PS 3 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + &G3X3 + DISTANCES 1.88 1.88 3.08 + MOLECULE 1 + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &COORD + O -4.5803850683 5.3285581925 1.5549187956 H2O + H -3.7604943795 5.3979691509 0.9957280291 H2O + H -5.1517647165 4.5818585527 1.2298067443 H2O + O -0.0853350645 4.2086283268 0.0698550959 H2O + H -0.4458356760 3.4770174657 0.6395197808 H2O + H 0.3947472610 3.8254091463 -0.7127028694 H2O + O -1.4953593399 2.6862416221 4.1232392749 H2O + H -2.4345155647 2.4676332650 3.8784356776 H2O + H -1.2283001498 2.1777287552 4.9355365617 H2O + O -2.4547186675 -2.5462518569 -6.1400653424 H2O + H -1.9310623144 -2.2135368751 -6.9177655673 H2O + H -1.9994156669 -3.3323778647 -5.7345558662 H2O + O 4.0307830323 0.1541896523 2.1832348870 H2O + H 4.2649617153 0.0030407446 1.2282232802 H2O + H 4.0298059872 -0.7109801604 2.6743693524 H2O + O 2.9508515903 -3.5021479439 -0.9984558712 H2O + H 2.6012907216 -3.8416252158 -0.1311062448 H2O + H 3.2096992927 -4.2645560904 -1.5828056040 H2O + O -2.8849943607 -4.7998943675 -2.7250617504 H2O + H -2.8290557291 -5.7128474339 -2.3337557473 H2O + H -2.4725827714 -4.1387532264 -2.1065620145 H2O + O -0.5460364145 0.9257191487 -3.7365780782 H2O + H -0.1861951294 1.5550058266 -3.0552226038 H2O + H -1.4105517068 0.5446772437 -3.4248841444 H2O + O 4.1766687626 4.0212378784 4.2744137120 H2O + H 3.2718945174 3.8104366672 3.9184934017 H2O + H 4.7089478298 4.5040316795 3.5864297165 H2O + O 5.7315517031 1.4280656998 3.9371209089 H2O + H 5.1730256551 2.0895717689 4.4272139592 H2O + H 5.2627649955 1.1327205405 3.1108382109 H2O + O 0.9873998380 -0.7627887427 -5.4453987938 H2O + H 1.6389903145 -1.3729883797 -5.0062870082 H2O + H 0.5324786527 -0.2016118829 -4.7613957454 H2O + O -0.7467108707 1.9876035461 1.2498643828 H2O + H 0.0578055475 1.4522263708 1.4862060503 H2O + H -1.2098323871 2.2891163001 2.0771136257 H2O + O 4.1274462424 -0.2387934100 -3.1480788966 H2O + H 5.0668759909 -0.4173977956 -3.4224965080 H2O + H 3.5159015303 -0.8919253175 -3.5830094373 H2O + O -2.4736367357 2.7626725932 -1.3927018967 H2O + H -1.4969645843 2.7920565667 -1.2056701571 H2O + H -2.7729095279 1.8190593913 -1.4915083335 H2O + O -0.1207862582 -2.1148716808 2.4052896788 H2O + H 0.6232723587 -2.6229265153 1.9834012325 H2O + H 0.2391236518 -1.4926147951 3.0930352850 H2O + O 0.7298256791 2.8207561294 -2.1942978719 H2O + H 0.6282747562 3.6816793625 -2.6823874580 H2O + H 1.6819763598 2.6837177050 -1.9406004319 H2O + O 4.2627814343 -5.4283037968 -2.6465168989 H2O + H 5.1724738376 -5.0651109204 -2.4724953419 H2O + H 4.1582362423 -5.6348648181 -3.6140579297 H2O + O -3.1808065581 -0.5137086531 -4.2321566700 H2O + H -2.7335388143 -1.2491157918 -4.7310161490 H2O + H -3.6213425637 0.1107343005 -4.8691275555 H2O + O -1.4496211354 5.2957026724 -4.8032453855 H2O + H -1.3655546151 4.4739626409 -5.3576901202 H2O + H -2.0835142020 5.1366854390 -4.0531614389 H2O + O 3.3570242498 2.1970113800 -1.7618362644 H2O + H 3.3774682996 1.4120915644 -2.3727501609 H2O + H 3.9192299301 2.9301340077 -2.1308741179 H2O + O 1.7707232674 -4.0183228450 1.7715689243 H2O + H 1.1317447276 -4.5304245910 1.2065989576 H2O + H 1.9692908128 -4.5243308336 2.6047913730 H2O + O 1.5287170988 1.3774649599 2.7139443575 H2O + H 2.3403053920 1.1124841766 2.2032169294 H2O + H 1.3072538829 0.6791987394 3.3870796992 H2O + O 2.7143098096 -2.4055490440 -4.2584135240 H2O + H 2.1780554306 -3.2234978648 -4.0764140187 H2O + H 3.2939072505 -2.5487698773 -5.0542071423 H2O + O 6.9280763769 0.0934274722 -1.3900127875 H2O + H 6.1842206078 -0.1104999160 -0.7616617400 H2O + H 6.7836901318 -0.3796625128 -2.2531879145 H2O + O -5.6090445955 -2.5499425427 3.1469085643 H2O + H -4.7505231730 -2.4806276893 3.6447732347 H2O + H -5.5086314918 -3.1770702063 2.3811664599 H2O + O 0.8210910565 -4.4023190606 6.5166276367 H2O + H 0.8793564364 -3.7005013196 7.2193294426 H2O + H -0.0013855913 -4.2714756767 5.9724355836 H2O + O 1.5707779801 3.9293781336 3.7646595048 H2O + H 1.2482998910 3.0043238585 3.5914100674 H2O + H 1.3722474354 4.1885036102 4.7044321349 H2O + O -2.1154986868 -3.7408042005 -0.2195744478 H2O + H -1.3853533857 -4.3917200723 -0.0381105005 H2O + H -1.8127860594 -2.8194136830 0.0020950932 H2O + O 0.9324252672 -1.9642824470 -2.0578908802 H2O + H 0.1688299440 -1.8204985567 -1.4366168761 H2O + H 1.7236072025 -2.2952831484 -1.5537058258 H2O + O 4.5323726147 -1.0281137650 -0.5493793911 H2O + H 4.2884171579 -1.9921741789 -0.5777703167 H2O + H 4.2916229813 -0.5907332698 -1.4098854670 H2O + O -0.7404716505 -1.2580518328 -0.0297493872 H2O + H -1.2736229172 -0.4216557168 -0.1067172862 H2O + H -0.3927048837 -1.3557814035 0.8972026023 H2O + O 3.6469473120 3.0213992952 0.9780366518 H2O + H 2.7258558443 3.0843010631 1.3486669565 H2O + H 3.6187847671 2.6406359692 0.0593641372 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 10 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/H2O-force.inp b/tests/QS/H2O-force.inp index 19514f42ec..544732cea4 100644 --- a/tests/QS/H2O-force.inp +++ b/tests/QS/H2O-force.inp @@ -1,51 +1,49 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&DFT - FUNCTIONAL BLYP - XC_SMOOTH_RHO SPLINE2 - XC_DERIV SPLINE3_smooth -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic - MIXING 0.4 - EPS_SCF 1.0E-6 -&END - -&PRINT low - FORCES - PRECISION 10 - GRID_INFO -&END - -&KIND H - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD -H 0.4981961107 -0.3770945797 1.3666688006 -O 0.4999225435 0.6139278384 0.4293782021 -H 0.4982568408 1.5974998458 1.3759387319 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_SCF 1.0E-6 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE3_smooth + XC_SMOOTH_RHO SPLINE2 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.4981961107 -0.3770945797 1.3666688006 + O 0.4999225435 0.6139278384 0.4293782021 + H 0.4982568408 1.5974998458 1.3759387319 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/H2O-geoopt.inp b/tests/QS/H2O-geoopt.inp index 719e4a7859..5f841e1a4e 100644 --- a/tests/QS/H2O-geoopt.inp +++ b/tests/QS/H2O-geoopt.inp @@ -1,48 +1,49 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 30 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 240 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 240 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 30 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QS/H2O-md.inp b/tests/QS/H2O-md.inp index 158e15b14d..d0038aa3bb 100644 --- a/tests/QS/H2O-md.inp +++ b/tests/QS/H2O-md.inp @@ -1,69 +1,71 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O-md - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&PRINT low -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.e-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 1000. fs & - mts: 2 -&END - -&DFT -FUNCTIONAL Pade -&END - -&CELL - UNIT ANGSTROM - ABC 6.000 6.000 6.000 -&END - -&QS - NGRID 4 - CUTOFF 200 - REL_CUTOFF 20 - EPS_DEFAULT 1.0E-12 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 -&END - -&SCF - GUESS atomic - MAX_SCF 150 - EPS_SCF 1.0E-6 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - - -&COORD - O -4.583297689 5.333952476 1.560053386 - O -4.583297689 8.333952476 1.560053386 - H -3.777665523 5.331555748 0.9431994470 - H -5.081559801 4.589889965 1.176941208 - H -3.777665523 8.331555748 0.9431994470 - H -5.081559801 7.589889965 1.176941208 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + NGRIDS 4 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 150 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.000 6.000 6.000 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.E-10 + &END CONSTRAINT + &COORD + O -4.583297689 5.333952476 1.560053386 + O -4.583297689 8.333952476 1.560053386 + H -3.777665523 5.331555748 0.9431994470 + H -5.081559801 4.589889965 1.176941208 + H -3.777665523 8.331555748 0.9431994470 + H -5.081559801 7.589889965 1.176941208 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O-md + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 5 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 1000. + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/H2O-meta.inp b/tests/QS/H2O-meta.inp index 20a46824a7..18bd1578a2 100644 --- a/tests/QS/H2O-meta.inp +++ b/tests/QS/H2O-meta.inp @@ -1,75 +1,75 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 3 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 1000 - timestep: 0.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&METADYNAMICS - WW 1.0e-3 - ncolvar 1 - nt_hills 50 - do_hills -&END - -&COLVAR COORD - lambda 0.1 - scale 0.02 - mass 10.0 - atoms_from 1 1 - atoms_to 2 2 3 - r_0 2.3 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 1000 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD + &METADYN + DO_HILLS + NCOLVAR 1 + NT_HILLS 50 + WW 1.0e-3 + &COLVAR COORD + ATOMS_FROM 1 1 + ATOMS_TO 2 2 3 + LAMBDA 0.1 + MASS 10.0 + R_0 2.3 + SCALE 0.02 + &END COLVAR + &END METADYN +&END MOTION diff --git a/tests/QS/H2O.inp b/tests/QS/H2O.inp index 72ff5d46d7..6d9c57a0c5 100644 --- a/tests/QS/H2O.inp +++ b/tests/QS/H2O.inp @@ -1,59 +1,61 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/H2O_DB.inp b/tests/QS/H2O_DB.inp index 18f0ba4b8e..a6c441b611 100644 --- a/tests/QS/H2O_DB.inp +++ b/tests/QS/H2O_DB.inp @@ -1,48 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_SCF 1.0E-5 - CHOLESKY_OFF -&END - -&PRINT low - FORCES - ORTHO -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - H 0.000000 -0.757136 0.520545 - O 0.000000 0.000000 -0.065587 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + CHOLESKY OFF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.000000 -0.757136 0.520545 + O 0.000000 0.000000 -0.065587 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/H2O_MC.inp b/tests/QS/H2O_MC.inp index 4a18e875d9..5705bb7a6c 100644 --- a/tests/QS/H2O_MC.inp +++ b/tests/QS/H2O_MC.inp @@ -1,72 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O_MC - FFTLIB FFTSG - RUN_TYPE MC -&END -&PRINT silent -&END - -&CNTL -&END - -&MC - program: traditional (traditional,GEMC-NVT) - nstep: 100 - lstop: no (yes or no) - rmion: 0.1 (angstroms) - rmtrans: 0.1 (angstroms) - rmrot: 0.4 (radians) - rmvolume: 0.1 (cubic angstroms) - nchain: 1 - nunits: 3 - iuptrans: 100 - iupvolume: 100 - pmvolume: 0.00 - pmtraion: 0.33 - pmtrans: 0.67 - temp: 300.0 (Kelvin) - pressure: 1.013 (bar) -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&MOLECULE H2O -ATOMS - O Ow - H Hw1 - H Hw2 -END -&END - -&CELL - UNIT ANGSTROM - ABC 3.9 3.9 3.9 -&END - -&COORD -O 1.6774918793 2.2042975373 1.3640308195 H2O -H 2.6143994504 2.4469685171 1.5840708590 H2O -H 1.6462175039 1.4956665766 0.7199456473 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.9 3.9 3.9 + UNIT ANGSTROM + &END CELL + &COORD + O 1.6774918793 2.2042975373 1.3640308195 H2O + H 2.6143994504 2.4469685171 1.5840708590 H2O + H 1.6462175039 1.4956665766 0.7199456473 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL SILENT +&END GLOBAL +&MOTION + &MC + IUPTRANS 100 + IUPVOLUME 100 + LSTOP no + NCHAIN 1 + NSTEP 100 + NUNITS 3 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.00 + PRESSURE 1.013 + PROGRAM traditional + RMION 0.1 + RMROT 0.4 + RMTRANS 0.1 + RMVOLUME 0.1 + TEMP 300.0 + &END MC +&END MOTION diff --git a/tests/QS/H2O_MC_2.inp b/tests/QS/H2O_MC_2.inp index c5430e1ee7..ee98cfcef1 100644 --- a/tests/QS/H2O_MC_2.inp +++ b/tests/QS/H2O_MC_2.inp @@ -1,75 +1,65 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O_MC - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE MC -&END -&PRINT silent -&END - -&MC - program: traditional (traditional) - nstep: 4 - lstop: yes (yes or no) - rmion: 0.2 (a.u.) - rmtrans: 0.2 (a.u.) - rmrot: 0.4 (radians) - rmvolume: 1.0 (cubic a.u.) - nchain: 2 - nunits: 3 - iupvolume: 10 - iuptrans: 10 - pmvolume: 0.00 - pmtraion: 0.33 - pmtrans: 0.67 - temp: 300.0 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&MOLECULE H2O -ATOMS - O Ow - H Hw1 - H Hw2 -END -&END - -&CELL - UNIT ANGSTROM - ABC 3.9 3.9 3.9 -&END - -&COORD -O 0.000000000 0.000000000 0.000000000 H2O -H 0.921645314 0.000000000 -0.252880139 H2O -H -0.229129946 0.926630000 0.000000000 H2O -O 1.900000000 0.000000000 0.000000000 H2O -H 2.857200000 0.000000000 0.000000000 H2O -H 1.660010000 0.926630000 0.000000000 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 3.9 3.9 3.9 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000000 0.000000000 0.000000000 H2O + H 0.921645314 0.000000000 -0.252880139 H2O + H -0.229129946 0.926630000 0.000000000 H2O + O 1.900000000 0.000000000 0.000000000 H2O + H 2.857200000 0.000000000 0.000000000 H2O + H 1.660010000 0.926630000 0.000000000 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O_MC + RUN_TYPE MC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MC + IUPTRANS 10 + IUPVOLUME 10 + LSTOP yes + NCHAIN 2 + NSTEP 4 + NUNITS 3 + PMTRAION 0.33 + PMTRANS 0.67 + PMVOLUME 0.00 + PROGRAM traditional + RMION 0.2 + RMROT 0.4 + RMTRANS 0.2 + RMVOLUME 1.0 + TEMP 300.0 + &END MC +&END MOTION diff --git a/tests/QS/H2O_tddfpt.inp b/tests/QS/H2O_tddfpt.inp index b277d0b834..3a7354d2e2 100644 --- a/tests/QS/H2O_tddfpt.inp +++ b/tests/QS/H2O_tddfpt.inp @@ -1,79 +1,67 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE SPECTRA -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS -&END - -&TOPOLOGY -&END - -&DFT - FUNCTIONAL PADE - EXCITATIONS tddfpt -&END - -&QS - CUTOFF 160 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_SCF 1.0E-5 -&END - -&PRINT LOW - LUMOS 5 - NO_CUBE -&END - -&KIND H - BASIS_SET AUG-DZVP-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET AUG-DZVP-GTH - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL &DFT + EXCITATIONS tddfpt + BASIS_SET_FILE_NAME GTH_BASIS_SETS + &MGRID + CUTOFF 160 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF &TDDFPT - RES_ETYPE SINGLETS - NEV 3 - REORTHO 2 - KERNEL Y - INVERT_S Y - MAX_KV 60 - RESTARTS 2 - OE_CORR SAOP + INVERT_S Y + KERNEL Y + MAX_KV 60 + NEV 3 + OE_CORR SAOP + REORTHO 2 + RES_ETYPE SINGLETS + RESTARTS 2 &XC - &XC_FUNCTIONAL - &PBEX - &END - &PBEC - &END - &END XC_FUNCTIONAL + &XC_FUNCTIONAL + &PBEC + &END PBEC + &PBEX + &END PBEX + &END XC_FUNCTIONAL &END XC &END TDDFPT + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET AUG-DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET AUG-DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE SPECTRA + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/NO2_lsd.inp b/tests/QS/NO2_lsd.inp index bfba22ced8..5033cf0ec9 100644 --- a/tests/QS/NO2_lsd.inp +++ b/tests/QS/NO2_lsd.inp @@ -1,51 +1,49 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - EPS_DEFAULT 1.0E-12 - EPS_GVG 1.0E-7 - EPS_PGF_ORB 1.0E-7 - CUTOFF 300 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 3.0E-6 - MAX_SCF 150 -&END - -&PRINT MEDIUM - E_DENSITY_CUBE - HOMOS 1 - LUMOS 1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD -O 3.71590 2.5 2.5 -O 1.65536 3.37465 2.5 -N 2.5 2.5 2.5 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 300 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-7 + EPS_PGF_ORB 1.0E-7 + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 3.0E-6 + MAX_SCF 150 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/O2.inp b/tests/QS/O2.inp index 9ce3aca107..d6a2d9e3c4 100644 --- a/tests/QS/O2.inp +++ b/tests/QS/O2.inp @@ -1,41 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END -&DFT - FUNCTIONAL Pade - LSD - MULTIP 3 -&END - -&QS - CUTOFF 300 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_SCF 1.0E-5 -&END - -&PRINT low - HOMOS 1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD -O 0.000000 0.000000 0.608000 -O 0.000000 0.000000 -0.608000 -&END +&FORCE_EVAL + &DFT + LSD + MULTIP 3 + &MGRID + CUTOFF 300 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.608000 + O 0.000000 0.000000 -0.608000 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE WFN_OPT + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/dim_6-31Gs_xas.inp b/tests/QS/dim_6-31Gs_xas.inp index 29a01b0585..85c8ac9ed9 100644 --- a/tests/QS/dim_6-31Gs_xas.inp +++ b/tests/QS/dim_6-31Gs_xas.inp @@ -1,95 +1,80 @@ -&CP2K - PROGRAM Quickstep - PROJECT xas_6-31Gs - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END - -&IO - BASIS_SET_FILE /users/marcella/basis/ALL_BASIS_SETS - POTENTIAL_FILE /users/marcella/basis/POTENTIAL -&END - -&DFT - FUNCTIONAL Blyp - density_cutoff 1.0e-11 - LSD -&END - -&QS - METHOD GAPW - CUTOFF 280 - NGRID 1 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 4 - LMAXN1 6 - ALPHA0_H 10 -&END - - ALPHA0_S -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 5.0E-7 - MAX_SCF 20 -&END - - &PRINT MEDIUM - MO_EIGENVALUES - &END &FORCE_EVAL - &DFT + LSD + BASIS_SET_FILE_NAME /users/marcella/basis/ALL_BASIS_SETS + POTENTIAL_FILE_NAME /users/marcella/basis/POTENTIAL + &MGRID + CUTOFF 280 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_H 10 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 4 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 5.0E-7 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF &XAS + ATOMS_LIST 1 4 CONVERGENCE 0.00001 - METHOD TP_HH - MAXSTEP 40 - EACH_STEP 1 - STATE_TYPE 1s - STATE_SEARCH 10 - FNAME pippo - ATOMS_LIST 1 4 + EACH_STEP 1 + FNAME pippo LOCALIZE_WFN - &END - &END SECTION DFT - + MAXSTEP 40 + METHOD TP_HH + STATE_SEARCH 10 + STATE_TYPE 1s + &END XAS + &XC + DENSITY_CUTOFF 1.0e-11 + &XC_FUNCTIONAL Blyp + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &COORD + O -1.5574991518 5.5615110942 1.6017385036 + H -1.1071155404 4.9123357898 1.0055969642 + H -2.4841650102 5.5320929304 1.2848208725 + O -0.0936672407 3.6972834592 -0.0942506957 + H 0.3514665955 3.1856287764 0.6144874465 + H 0.6019083928 4.3150027824 -0.4056961815 + &END COORD + &KIND O + BASIS_SET 6-31G* + LEBEDEV_GRID 70 + POTENTIAL ALL + RADIAL_GRID 300 + &END KIND + &KIND H + BASIS_SET 6-31G* + LEBEDEV_GRID 60 + POTENTIAL ALL + RADIAL_GRID 300 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&KIND O -BASIS_SET 6-31G* -POTENTIAL ALL -LEBEDEV_GRID 70 -RADIAL_GRID 300 -&END - -&KIND H -BASIS_SET 6-31G* -POTENTIAL ALL -LEBEDEV_GRID 60 -RADIAL_GRID 300 -&END - - -&COORD - O -1.5574991518 5.5615110942 1.6017385036 - H -1.1071155404 4.9123357898 1.0055969642 - H -2.4841650102 5.5320929304 1.2848208725 - O -0.0936672407 3.6972834592 -0.0942506957 - H 0.3514665955 3.1856287764 0.6144874465 - H 0.6019083928 4.3150027824 -0.4056961815 -&END +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT xas_6-31Gs + RUN_TYPE WFN_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/farming.inp b/tests/QS/farming.inp index 009f5680d5..e69de29bb2 100644 --- a/tests/QS/farming.inp +++ b/tests/QS/farming.inp @@ -1,16 +0,0 @@ -#farming example. -&CP2K - PROGRAM farming -&END - -#specify the group_size or ngroup -&FARMING - GROUP_SIZE 4 -&END - -#need to create dirX that should contain a normally working H2O.inp (or whatever cp2k input) -&JOBS - dir1 H2O.inp - dir2 H2O.inp - dir3 H2O.inp -&END diff --git a/tests/QS/molecular_states.inp b/tests/QS/molecular_states.inp index cc4defc111..bd75ca2554 100644 --- a/tests/QS/molecular_states.inp +++ b/tests/QS/molecular_states.inp @@ -1,48 +1,44 @@ -&CP2K - PROGRAM Quickstep - PROJECT molecular_states - IOLEVEL 10 - FFTLIB FFTSG -&END -&TOPOL - connectivity generate - coord_file sample_pdb/water_32.pdb - coordinate pdb -&END - - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_SCF 1.0E-5 -&END - -&PRINT MEDIUM - LOCALIZATION - MOLECULAR_STATES -&END - DISTRIBUTION - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 9.865 9.865 9.865 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 9.865 9.865 9.865 + UNIT ANGSTROM + &END CELL + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + CONNECTIVITY generate + COORD_FILE sample_pdb/water_32.pdb + COORDINATE pdb + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT molecular_states + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/new_input.inp b/tests/QS/new_input.inp index e2bd3b5736..3fccc48fd9 100644 --- a/tests/QS/new_input.inp +++ b/tests/QS/new_input.inp @@ -1,133 +1,113 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT H2O - PRINT_LEVEL LOW - FFTLIB FFTSG -&END global &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME ../BASISSET - &SCF - MAX_SCF 100 - EPS_SCF 1.e-6 - &END SECTION SCF - &XC - &GRID - xc_deriv SPLINE2 - &END section GRID - &XC_FUNCTIONAL - &BECKE88 - &END - &LYP - &END - &END SECTION XC_FUNCTIONAL - &END SECTION XC - #&qs - #&tddfpt - &END DFT - &SUBSYS - #cell - #topology - #kind - #coord - &END - #&mm &fist - #&qmmm - #&metadyn + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 250 # 5000 + REL_CUTOFF 30 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS restart + # MAX_SCF 1 + # OT + &END SCF + &XC + DENSITY_CUTOFF 1.e-9 + DENSITY_SMOOTH_CUTOFF_RANGE 0 + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &XC_GRID + # FUNCTIONAL_ROUTINE DEBUG # TEST # TEST_LSD # DEBUG + XC_DERIV NN50_SMOOTH # NN6_SMOOTH + XC_SMOOTH_RHO NN50 # N10 + &END XC_GRID + &END XC + &END DFT + &DFT + BASIS_SET_FILE_NAME ../BASISSET + &SCF + EPS_SCF 1.e-6 + MAX_SCF 100 + &END SCF + &XC + &GRID + XC_DERIV SPLINE2 + &END GRID + &XC_FUNCTIONAL + &BECKE88 + &END BECKE88 + &LYP + &END LYP + &END XC_FUNCTIONAL + &END XC + # &qs + # &tddfpt + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + # CELL_REF + # END + &COORD + O 2.500000 2.500000 1.934413 + H 2.500000 1.742864 2.520545 + H 2.500000 3.257136 2.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PBE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + LDA_CORE_RADIUS 0 0 0 0 + POTENTIAL GTH-PBE-q6 + &END KIND + # cell + # topology + # kind + # coord + &END SUBSYS +# &mm &fist +# &qmmm +# &metadyn &END FORCE_EVAL - -&MD_NEW - timestep 1.0 -&END - -################ old input to keeep cp2k happy ############## - -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTESSL +# ############### old input to keeep cp2k happy ############## +&GLOBAL + FFTLIB FFTESSL + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM # RUN_TYPE geo_opt -&END - -&GEOOPT - MAX_ITER 0 -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 1 - walltime: 40.0 - timestep: 0.1 fs time step [fs] - temperature: 0.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT -# LSD - FUNCTIONAL PADE #BLYP -# FUNCTIONAL_ROUTINE DEBUG # TEST # TEST_LSD # DEBUG - XC_DERIV NN50_SMOOTH # NN6_SMOOTH - XC_SMOOTH_RHO NN50 #N10 - DENSITY_SMOOTH_CUTOFF_RANGE 0 - DENSITY_CUTOFF 1.e-9 -&END - -&QS - CUTOFF 250 #5000 - REL_CUTOFF 30 -&END - -&SCF - GUESS restart -# MAX_SCF 1 -# OT -&END - -&PRINT MEDIUM - FORCES - DISTANCES - PRECISION 10 - GRID_INFO -&END - -&KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PBE-q6 - LDA_CORE_RADIUS 0 0 0 0 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -#CELL_REF - UNIT ANGSTROM - ABC 2.5 2.5 2.5 -#END - -&COORD - O 2.500000 2.500000 1.934413 - H 2.500000 1.742864 2.520545 - H 2.500000 3.257136 2.520545 -&END - +&END GLOBAL +&GLOBAL + FFTLIB FFTSG + PRINT_LEVEL LOW + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 0 + &END GEOOPT + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.1 + TEMPERATURE 0.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/phaseA.inp b/tests/QS/phaseA.inp index abe3f0311e..2ff1880d59 100644 --- a/tests/QS/phaseA.inp +++ b/tests/QS/phaseA.inp @@ -1,179 +1,171 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTESSL -&END - -&DFT - FUNCTIONAL BLYP -&END - -&OTSCF - MINIMIZER DIIS 7 -&END - -&QS - NGRID 1 - CUTOFF 400 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - MIXING 0.05 - EPS_SCF 1.0E-6 - MAX_SCF 2 -&END - -&PRINT MEDIUM -# forces -# NO_COORDINATES -&END - -&KIND H - BASIS_SET DZV-GTH-BLYP - POTENTIAL GTH-BLYP-q1 - MASS 1.00794 -&END - - -&KIND O - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q6 -&END - - -&KIND SI - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q4 -&END - -&KIND MG - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q10 -&END - -&CELL - UNIT ANGSTROM - ABC 13.61444 7.8603 9.573 -&END - -&COORD -Mg 0.12661 6.0170 1.0788 -Mg 0.561595619 4.610458851 3.692306042 -Mg 1.532985806 1.031271338 1.078877091 -Mg 1.659600139 7.048331018 5.865376949 -Mg 2.269073248 3.930150032 0 -Mg 2.53364706 2.111276627 3.692306042 -Mg 3.095242739 6.721735533 8.478806496 -Mg 3.711976767 5.068714619 3.692306042 -Mg 4.273572445 1.818873405 8.478806496 -Mg 4.538146496 0 4.786499977 -Mg 5.147619247 4.742118835 1.078877091 -Mg 5.274233818 2.898878574 5.865376949 -Mg 6.245624065 7.179991062 8.478806496 -Mg 6.680605412 5.773390467 5.865376949 -Mg 6.933833768 2.086909803 1.078877091 -Mg 7.3688151 0.680308851 3.692306042 -Mg 8.340205287 4.961421338 1.078877091 -Mg 8.46681962 3.118181018 5.865376949 -Mg 9.076292729 0 0 -Mg 9.340866541 6.041426627 3.692306042 -Mg 9.90246222 2.791585533 8.478806496 -Mg 10.51919625 1.138564619 3.692306042 -Mg 11.08079193 5.749023405 8.478806496 -Mg 11.34536598 3.93015 4.786499977 -Mg 11.95483873 0.811968835 1.078877091 -Mg 12.0814533 6.829028574 5.865376949 -Mg 13.05284355 3.249841062 8.478806496 -Mg 13.48782489 1.843240467 5.865376949 -Si 0 0 3.846431494 -Si 0 0 8.632931709 -Si 2.269073248 3.930150032 6.453159332 -Si 4.538146496 0 1.666659355 -Si 6.807219481 3.93015 3.846431494 -Si 6.807219481 3.93015 8.632931709 -Si 9.076292729 0 6.453159332 -Si 11.34536598 3.93015 1.666659355 -O 0 0 2.223807812 -O 0 0 7.010307789 -O 0.18651782 6.395140171 4.556747913 -O 0.672553301 4.502379894 9.423661232 -O 1.083028674 2.941717386 7.007435799 -O 1.159950256 2.762895346 2.295605421 -O 1.175606847 0.89410913 4.556747913 -O 1.362124562 7.289249177 9.343248367 -O 1.812762499 5.474306107 2.295605421 -O 2.006087542 5.451510906 7.007435799 -O 2.269073248 3.930150032 4.786499977 -O 2.571767569 2.261408329 9.423661232 -O 2.972712755 0.376901388 7.082105637 -O 3.089116096 0.532928348 2.22093606 -O 3.244320869 6.763788159 4.637161255 -O 3.562898636 5.026661873 9.423661232 -O 3.71810317 3.397221565 7.007435799 -O 3.83450675 3.553248644 2.295605421 -O 4.235452175 1.668741703 4.637161255 -O 4.538146496 0 0 -O 4.801131725 6.338938887 2.22093606 -O 4.994456768 6.316144045 7.082105637 -O 5.445095062 4.501200676 4.556747913 -O 5.631612778 3.036040783 9.343248367 -O 5.647269249 1.167254567 7.082105637 -O 5.724190712 0.988432705 2.22093606 -O 6.134665966 7.288070138 4.637161255 -O 6.62070179 5.395309861 9.343248367 -O 6.807219481 3.93015 2.223807812 -O 6.807219481 3.93015 7.010307789 -O 6.993737301 2.464990171 4.556747913 -O 7.479772782 0.572229894 9.423661232 -O 7.890248155 6.871867386 7.007435799 -O 7.967169737 6.693045346 2.295605421 -O 7.982826328 4.82425913 4.556747913 -O 8.169344043 3.359099177 9.343248367 -O 8.61998198 1.544156107 2.295605421 -O 8.813307023 1.521360906 7.007435799 -O 9.076292729 0 4.786499977 -O 9.37898705 6.191558329 9.423661232 -O 9.779932236 4.307051388 7.082105637 -O 9.896335577 4.463078348 2.22093606 -O 10.05154035 2.833638159 4.637161255 -O 10.37011812 1.096511873 9.423661232 -O 10.52532265 7.327371565 7.007435799 -O 10.64172623 7.483398644 2.295605421 -O 11.04267166 5.598891703 4.637161255 -O 11.34536598 3.93015 0 -O 11.60835121 2.408788887 2.22093606 -O 11.80167625 2.385994045 7.082105637 -O 12.25231454 0.571050676 4.556747913 -O 12.43883226 6.966190783 9.343248367 -O 12.45448873 5.097404567 7.082105637 -O 12.53141019 4.918582705 2.22093606 -O 12.94188545 3.357920138 4.637161255 -O 13.42792127 1.465159861 9.343248367 -H 0.258674353 2.688222647 2.297519922 -H 1.095962286 4.91661787 8.663564682 -H 2.001322508 2.420972347 8.663564682 -H 2.198731899 6.292170048 2.297519922 -H 2.457406282 1.12009275 7.084020138 -H 3.097284794 7.337590034 3.877064943 -H 3.709934711 4.452859879 8.663564682 -H 4.349813461 2.810057163 2.297519922 -H 4.608487606 5.498279746 7.084020138 -H 4.805896759 1.509177566 3.877064943 -H 5.711256981 6.873832341 3.877064943 -H 6.548545361 1.241927385 7.084020138 -H 7.065893834 6.618372647 2.297519922 -H 7.903181767 0.98646787 8.663564682 -H 8.808541989 6.351122347 8.663564682 -H 9.00595138 2.362020048 2.297519922 -H 9.264625763 5.05024275 7.084020138 -H 9.904504275 3.407440034 3.877064943 -H 10.51715419 0.522709879 8.663564682 -H 11.15703294 6.740207163 2.297519922 -H 11.41570709 1.568129746 7.084020138 -H 11.61311624 5.439327566 3.877064943 -H 12.51847646 2.943682341 3.877064943 -H 13.35576484 5.172077385 7.084020138 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 400 + NGRIDS 1 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 2 + MIXING 0.05 + SCF_GUESS ATOMIC + &OT OFF + MINIMIZER DIIS 7 + &END OT + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 13.61444 7.8603 9.573 + UNIT ANGSTROM + &END CELL + &COORD + Mg 0.12661 6.0170 1.0788 + Mg 0.561595619 4.610458851 3.692306042 + Mg 1.532985806 1.031271338 1.078877091 + Mg 1.659600139 7.048331018 5.865376949 + Mg 2.269073248 3.930150032 0 + Mg 2.53364706 2.111276627 3.692306042 + Mg 3.095242739 6.721735533 8.478806496 + Mg 3.711976767 5.068714619 3.692306042 + Mg 4.273572445 1.818873405 8.478806496 + Mg 4.538146496 0 4.786499977 + Mg 5.147619247 4.742118835 1.078877091 + Mg 5.274233818 2.898878574 5.865376949 + Mg 6.245624065 7.179991062 8.478806496 + Mg 6.680605412 5.773390467 5.865376949 + Mg 6.933833768 2.086909803 1.078877091 + Mg 7.3688151 0.680308851 3.692306042 + Mg 8.340205287 4.961421338 1.078877091 + Mg 8.46681962 3.118181018 5.865376949 + Mg 9.076292729 0 0 + Mg 9.340866541 6.041426627 3.692306042 + Mg 9.90246222 2.791585533 8.478806496 + Mg 10.51919625 1.138564619 3.692306042 + Mg 11.08079193 5.749023405 8.478806496 + Mg 11.34536598 3.93015 4.786499977 + Mg 11.95483873 0.811968835 1.078877091 + Mg 12.0814533 6.829028574 5.865376949 + Mg 13.05284355 3.249841062 8.478806496 + Mg 13.48782489 1.843240467 5.865376949 + Si 0 0 3.846431494 + Si 0 0 8.632931709 + Si 2.269073248 3.930150032 6.453159332 + Si 4.538146496 0 1.666659355 + Si 6.807219481 3.93015 3.846431494 + Si 6.807219481 3.93015 8.632931709 + Si 9.076292729 0 6.453159332 + Si 11.34536598 3.93015 1.666659355 + O 0 0 2.223807812 + O 0 0 7.010307789 + O 0.18651782 6.395140171 4.556747913 + O 0.672553301 4.502379894 9.423661232 + O 1.083028674 2.941717386 7.007435799 + O 1.159950256 2.762895346 2.295605421 + O 1.175606847 0.89410913 4.556747913 + O 1.362124562 7.289249177 9.343248367 + O 1.812762499 5.474306107 2.295605421 + O 2.006087542 5.451510906 7.007435799 + O 2.269073248 3.930150032 4.786499977 + O 2.571767569 2.261408329 9.423661232 + O 2.972712755 0.376901388 7.082105637 + O 3.089116096 0.532928348 2.22093606 + O 3.244320869 6.763788159 4.637161255 + O 3.562898636 5.026661873 9.423661232 + O 3.71810317 3.397221565 7.007435799 + O 3.83450675 3.553248644 2.295605421 + O 4.235452175 1.668741703 4.637161255 + O 4.538146496 0 0 + O 4.801131725 6.338938887 2.22093606 + O 4.994456768 6.316144045 7.082105637 + O 5.445095062 4.501200676 4.556747913 + O 5.631612778 3.036040783 9.343248367 + O 5.647269249 1.167254567 7.082105637 + O 5.724190712 0.988432705 2.22093606 + O 6.134665966 7.288070138 4.637161255 + O 6.62070179 5.395309861 9.343248367 + O 6.807219481 3.93015 2.223807812 + O 6.807219481 3.93015 7.010307789 + O 6.993737301 2.464990171 4.556747913 + O 7.479772782 0.572229894 9.423661232 + O 7.890248155 6.871867386 7.007435799 + O 7.967169737 6.693045346 2.295605421 + O 7.982826328 4.82425913 4.556747913 + O 8.169344043 3.359099177 9.343248367 + O 8.61998198 1.544156107 2.295605421 + O 8.813307023 1.521360906 7.007435799 + O 9.076292729 0 4.786499977 + O 9.37898705 6.191558329 9.423661232 + O 9.779932236 4.307051388 7.082105637 + O 9.896335577 4.463078348 2.22093606 + O 10.05154035 2.833638159 4.637161255 + O 10.37011812 1.096511873 9.423661232 + O 10.52532265 7.327371565 7.007435799 + O 10.64172623 7.483398644 2.295605421 + O 11.04267166 5.598891703 4.637161255 + O 11.34536598 3.93015 0 + O 11.60835121 2.408788887 2.22093606 + O 11.80167625 2.385994045 7.082105637 + O 12.25231454 0.571050676 4.556747913 + O 12.43883226 6.966190783 9.343248367 + O 12.45448873 5.097404567 7.082105637 + O 12.53141019 4.918582705 2.22093606 + O 12.94188545 3.357920138 4.637161255 + O 13.42792127 1.465159861 9.343248367 + H 0.258674353 2.688222647 2.297519922 + H 1.095962286 4.91661787 8.663564682 + H 2.001322508 2.420972347 8.663564682 + H 2.198731899 6.292170048 2.297519922 + H 2.457406282 1.12009275 7.084020138 + H 3.097284794 7.337590034 3.877064943 + H 3.709934711 4.452859879 8.663564682 + H 4.349813461 2.810057163 2.297519922 + H 4.608487606 5.498279746 7.084020138 + H 4.805896759 1.509177566 3.877064943 + H 5.711256981 6.873832341 3.877064943 + H 6.548545361 1.241927385 7.084020138 + H 7.065893834 6.618372647 2.297519922 + H 7.903181767 0.98646787 8.663564682 + H 8.808541989 6.351122347 8.663564682 + H 9.00595138 2.362020048 2.297519922 + H 9.264625763 5.05024275 7.084020138 + H 9.904504275 3.407440034 3.877064943 + H 10.51715419 0.522709879 8.663564682 + H 11.15703294 6.740207163 2.297519922 + H 11.41570709 1.568129746 7.084020138 + H 11.61311624 5.439327566 3.877064943 + H 12.51847646 2.943682341 3.877064943 + H 13.35576484 5.172077385 7.084020138 + &END COORD + &KIND H + BASIS_SET DZV-GTH-BLYP + MASS 1.00794 + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q6 + &END KIND + &KIND SI + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q4 + &END KIND + &KIND MG + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q10 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTESSL + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/pyridine.inp b/tests/QS/pyridine.inp index 8b2efa7752..da74fb4374 100644 --- a/tests/QS/pyridine.inp +++ b/tests/QS/pyridine.inp @@ -1,82 +1,80 @@ -&CP2K - PROGRAM Quickstep - PROJECT pyridine - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT MEDIUM - LOCALIZATION - MOLECULAR_STATES -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - N 0.000000 0.000000 1.412741 PYRI - C 0.000000 0.000000 -1.379003 PYRI - C 0.000000 1.138967 0.719513 PYRI - C 0.000000 -1.138967 0.719513 PYRI - C 0.000000 1.193378 -0.669793 PYRI - C 0.000000 -1.193378 -0.669793 PYRI - H 0.000000 0.000000 -2.461129 PYRI - H 0.000000 2.053434 1.302620 PYRI - H 0.000000 -2.053434 1.302620 PYRI - H 0.000000 2.148072 -1.177959 PYRI - H 0.000000 -2.148072 -1.177959 PYRI - O 5.000000 0.000000 -0.065587 H2O - H 5.000000 -0.757136 0.520545 H2O - H 5.000000 0.757136 0.520545 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + N 0.000000 0.000000 1.412741 PYRI + C 0.000000 0.000000 -1.379003 PYRI + C 0.000000 1.138967 0.719513 PYRI + C 0.000000 -1.138967 0.719513 PYRI + C 0.000000 1.193378 -0.669793 PYRI + C 0.000000 -1.193378 -0.669793 PYRI + H 0.000000 0.000000 -2.461129 PYRI + H 0.000000 2.053434 1.302620 PYRI + H 0.000000 -2.053434 1.302620 PYRI + H 0.000000 2.148072 -1.177959 PYRI + H 0.000000 -2.148072 -1.177959 PYRI + O 5.000000 0.000000 -0.065587 H2O + H 5.000000 -0.757136 0.520545 H2O + H 5.000000 0.757136 0.520545 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT pyridine + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/2H2O_bsse.inp b/tests/QS/regtest/2H2O_bsse.inp index 0b8ed1e104..d27375defe 100644 --- a/tests/QS/regtest/2H2O_bsse.inp +++ b/tests/QS/regtest/2H2O_bsse.inp @@ -1,62 +1,3 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE BSSE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 50 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 3 -&END - -&PRINT LOW -&END - -&KIND H_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND O_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -&END &FORCE_EVAL &BSSE @@ -67,6 +8,58 @@ H -1.534288 -0.833088 -3.331486 H2O2 LIST 4 5 6 &END FRAGMENT &END BSSE + &DFT + &MGRID + CUTOFF 50 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + &END COORD + &KIND H_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND O_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL - - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE BSSE + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/3H2O_bsse.inp b/tests/QS/regtest/3H2O_bsse.inp index ae7231a3d9..05d2b472cf 100644 --- a/tests/QS/regtest/3H2O_bsse.inp +++ b/tests/QS/regtest/3H2O_bsse.inp @@ -1,65 +1,3 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE BSSE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 20 - EPS_DEFAULT 1.0E-4 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-3 - MAX_SCF 2 -&END - -&PRINT LOW -&END - -&KIND H_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND O_ghost - BASIS_SET DZVP-GTH-PADE - POTENTIAL ghost -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD -O 0.000000 0.000000 0.000000 H2O1 -H 0.000000 0.000000 1.000000 H2O1 -H 0.942809 0.000000 -0.333333 H2O1 -O -1.617979 -0.948062 -2.341650 H2O2 -H -2.529195 -1.296822 -2.122437 H2O2 -H -1.534288 -0.833088 -3.331486 H2O2 -O -1.447990 2.117783 1.555094 H2O3 -H -1.501128 2.645178 2.403050 H2O3 -H -2.090603 1.352766 1.597519 H2O3 -&END &FORCE_EVAL &BSSE @@ -73,6 +11,61 @@ H -2.090603 1.352766 1.597519 H2O3 LIST 7 8 9 &END FRAGMENT &END BSSE + &DFT + &MGRID + CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-4 + &END QS + &SCF + EPS_SCF 1.0E-3 + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 0.000000 H2O1 + H 0.000000 0.000000 1.000000 H2O1 + H 0.942809 0.000000 -0.333333 H2O1 + O -1.617979 -0.948062 -2.341650 H2O2 + H -2.529195 -1.296822 -2.122437 H2O2 + H -1.534288 -0.833088 -3.331486 H2O2 + O -1.447990 2.117783 1.555094 H2O3 + H -1.501128 2.645178 2.403050 H2O3 + H -2.090603 1.352766 1.597519 H2O3 + &END COORD + &KIND H_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND O_ghost + BASIS_SET DZVP-GTH-PADE + POTENTIAL ghost + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL - - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE BSSE + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/Ar-10.inp b/tests/QS/regtest/Ar-10.inp index f8dc9dcaaf..e43809efe9 100644 --- a/tests/QS/regtest/Ar-10.inp +++ b/tests/QS/regtest/Ar-10.inp @@ -1,44 +1,47 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PBE - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 12.0 4.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 4.000000 0.000000 - Ar 0.000000 8.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 12.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 4.000000 0.000000 + Ar 0.000000 8.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-11.inp b/tests/QS/regtest/Ar-11.inp index cbbd2d730a..1b2f61ba8c 100644 --- a/tests/QS/regtest/Ar-11.inp +++ b/tests/QS/regtest/Ar-11.inp @@ -1,44 +1,47 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PBE - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 12.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 4.000000 - Ar 0.000000 0.000000 8.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 4.000000 + Ar 0.000000 0.000000 8.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-12.inp b/tests/QS/regtest/Ar-12.inp index 23fce31057..abbc272a25 100644 --- a/tests/QS/regtest/Ar-12.inp +++ b/tests/QS/regtest/Ar-12.inp @@ -1,43 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL OLYP - XC_SMOOTH_RHO NN10 -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL OLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-13.inp b/tests/QS/regtest/Ar-13.inp index c5da6b6deb..a98921422d 100644 --- a/tests/QS/regtest/Ar-13.inp +++ b/tests/QS/regtest/Ar-13.inp @@ -1,43 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL HCTH120 - XC_DERIV FD -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL HCTH120 + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV FD + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-14.inp b/tests/QS/regtest/Ar-14.inp index 16ffc132d5..6f2617e574 100644 --- a/tests/QS/regtest/Ar-14.inp +++ b/tests/QS/regtest/Ar-14.inp @@ -1,40 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-15.inp b/tests/QS/regtest/Ar-15.inp index 521763515f..047622fa11 100644 --- a/tests/QS/regtest/Ar-15.inp +++ b/tests/QS/regtest/Ar-15.inp @@ -1,42 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS RESTART - MAX_SCF 5 - OT -&END - -&OTSCF - MINIMIZER SD - LINESEARCH NONE -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + MAX_SCF 5 + SCF_GUESS RESTART + &OT ON + LINESEARCH NONE + MINIMIZER SD + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-16.inp b/tests/QS/regtest/Ar-16.inp index 16ffc132d5..6f2617e574 100644 --- a/tests/QS/regtest/Ar-16.inp +++ b/tests/QS/regtest/Ar-16.inp @@ -1,40 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-17.inp b/tests/QS/regtest/Ar-17.inp index cd8870e42b..af956815e9 100644 --- a/tests/QS/regtest/Ar-17.inp +++ b/tests/QS/regtest/Ar-17.inp @@ -1,42 +1,42 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END -&SCF - GUESS RESTART - MAX_SCF 5 - OT -&END - -&OTSCF - PRECONDITIONER NONE - MINIMIZER SD - LINESEARCH GOLD 0.1 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + MAX_SCF 5 + SCF_GUESS RESTART + &OT ON + LINESEARCH GOLD 0.1 + MINIMIZER SD + PRECONDITIONER NONE + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-18.inp b/tests/QS/regtest/Ar-18.inp index 16ffc132d5..6f2617e574 100644 --- a/tests/QS/regtest/Ar-18.inp +++ b/tests/QS/regtest/Ar-18.inp @@ -1,40 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-19.inp b/tests/QS/regtest/Ar-19.inp index 65380176f8..f516468f97 100644 --- a/tests/QS/regtest/Ar-19.inp +++ b/tests/QS/regtest/Ar-19.inp @@ -1,43 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS RESTART - MAX_SCF 5 - OT -&END - -&OTSCF - MINIMIZER SD - LINESEARCH 2PNT -&END - - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + MAX_SCF 5 + SCF_GUESS RESTART + &OT ON + LINESEARCH 2PNT + MINIMIZER SD + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-2.inp b/tests/QS/regtest/Ar-2.inp index ff90b8a4d4..db7bc7ac2e 100644 --- a/tests/QS/regtest/Ar-2.inp +++ b/tests/QS/regtest/Ar-2.inp @@ -1,44 +1,45 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 40 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 - CHOLESKY_OFF -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + CHOLESKY OFF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-20.inp b/tests/QS/regtest/Ar-20.inp index 16ffc132d5..6f2617e574 100644 --- a/tests/QS/regtest/Ar-20.inp +++ b/tests/QS/regtest/Ar-20.inp @@ -1,40 +1,41 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-21.inp b/tests/QS/regtest/Ar-21.inp index 3dd522def5..a22d64adb5 100644 --- a/tests/QS/regtest/Ar-21.inp +++ b/tests/QS/regtest/Ar-21.inp @@ -1,44 +1,42 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-10 -&END - -&SCF - GUESS RESTART - MAX_SCF 5 - OT -&END - -&OTSCF - PRECONDITIONER FULL_SINGLE - MINIMIZER SD - LINESEARCH 3PNT -&END - - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 5.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-10 + &END QS + &SCF + MAX_SCF 5 + SCF_GUESS RESTART + &OT ON + LINESEARCH 3PNT + MINIMIZER SD + PRECONDITIONER FULL_SINGLE + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 5.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-3.inp b/tests/QS/regtest/Ar-3.inp index 22d5bcf866..e7bacd742f 100644 --- a/tests/QS/regtest/Ar-3.inp +++ b/tests/QS/regtest/Ar-3.inp @@ -1,41 +1,42 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-9 - REL_CUTOFF 20 -&END - -&SCF - GUESS RESTART - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET TEST-highangular-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 20 + &END MGRID + &QS + EPS_DEFAULT 1.0E-9 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS RESTART + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET TEST-highangular-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-4.inp b/tests/QS/regtest/Ar-4.inp index 438bc86b83..5a1ec69119 100644 --- a/tests/QS/regtest/Ar-4.inp +++ b/tests/QS/regtest/Ar-4.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 40 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-5.inp b/tests/QS/regtest/Ar-5.inp index ce1cc51005..c3ba2426f1 100644 --- a/tests/QS/regtest/Ar-5.inp +++ b/tests/QS/regtest/Ar-5.inp @@ -1,45 +1,48 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 40 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-BLYP - POTENTIAL GTH-BLYP-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-BLYP + POTENTIAL GTH-BLYP-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-6.inp b/tests/QS/regtest/Ar-6.inp index fbb880a8fd..d95a9e1fd9 100644 --- a/tests/QS/regtest/Ar-6.inp +++ b/tests/QS/regtest/Ar-6.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 4.0 4.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 4.000000 0.000000 0.000000 - Ar 8.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 4.000000 0.000000 0.000000 + Ar 8.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-7.inp b/tests/QS/regtest/Ar-7.inp index 9f8ef36369..b97c812d74 100644 --- a/tests/QS/regtest/Ar-7.inp +++ b/tests/QS/regtest/Ar-7.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 12.0 4.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 4.000000 0.000000 - Ar 0.000000 8.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 12.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 4.000000 0.000000 + Ar 0.000000 8.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-8.inp b/tests/QS/regtest/Ar-8.inp index fa42496b33..4c81227ff7 100644 --- a/tests/QS/regtest/Ar-8.inp +++ b/tests/QS/regtest/Ar-8.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 12.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 0.000000 0.000000 4.000000 - Ar 0.000000 0.000000 8.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 0.000000 0.000000 4.000000 + Ar 0.000000 0.000000 8.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar-9.inp b/tests/QS/regtest/Ar-9.inp index 370881c640..a80de16614 100644 --- a/tests/QS/regtest/Ar-9.inp +++ b/tests/QS/regtest/Ar-9.inp @@ -1,44 +1,47 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PBE - XC_SMOOTH_RHO NN10 - XC_DERIV SPLINE2_smooth -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-8 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 4.0 4.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 - Ar 4.000000 0.000000 0.000000 - Ar 8.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-8 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV SPLINE2_smooth + XC_SMOOTH_RHO NN10 + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + Ar 4.000000 0.000000 0.000000 + Ar 8.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Ar.inp b/tests/QS/regtest/Ar.inp index 00ef4317bf..9e4dc5ec71 100644 --- a/tests/QS/regtest/Ar.inp +++ b/tests/QS/regtest/Ar.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 - EPS_RHO 1.0E-8 - EPS_GVG 1.0E-6 - REL_CUTOFF 40 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-6 - MAX_SCF 20 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND Ar - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q8 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - Ar 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + REL_CUTOFF 40 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EPS_GVG 1.0E-6 + EPS_RHO 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-6 + MAX_DIIS 4 + MAX_SCF 20 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + Ar 0.000000 0.000000 0.000000 + &END COORD + &KIND Ar + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q8 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/C2H4-init.inp b/tests/QS/regtest/C2H4-init.inp index 00fa2e4d3b..96fb382ed0 100644 --- a/tests/QS/regtest/C2H4-init.inp +++ b/tests/QS/regtest/C2H4-init.inp @@ -1,49 +1,50 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE - LSD - CHARGE +1 -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 - MAP_CONSISTENT -&END - -&SCF - MAX_SCF 1 -&END - -&OTSCF -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 8.0 -&END - -&COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + MAP_CONSISTENT + &END QS + &SCF + MAX_SCF 1 + &OT OFF + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 8.0 + UNIT ANGSTROM + &END CELL + &COORD + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/QS/regtest/C2H4.inp b/tests/QS/regtest/C2H4.inp index be3248a1ca..e3d2c40810 100644 --- a/tests/QS/regtest/C2H4.inp +++ b/tests/QS/regtest/C2H4.inp @@ -1,73 +1,73 @@ -&CP2K - PROGRAM Quickstep - PROJECT C2H4 - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL PADE - LSD - CHARGE +1 - SIC MAURI_SPZ - SIC_SCALING_A 0.2 - SIC_SCALING_B 0.0 - RESTRICTED -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 - MAP_CONSISTENT - MULLIKEN_RESTRAINT TARGET 1.0 - MULLIKEN_RESTRAINT STRENGTH 0.3 - MULLIKEN_RESTRAINT NATOMS 1 - MULLIKEN_RESTRAINT ATOMS 1 -&END - -&SCF - MAX_SCF 4 - GUESS RESTART - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 8.0 -&END - -&COORD - C -0.2558206925 -0.0439868417 0.6850619693 - C -0.2214915625 -0.0386665897 -0.6514432536 - H -0.4100752923 0.8714166677 1.2581094627 - H -0.1401850725 -0.9650616559 1.2579495323 - H -0.0795226532 -0.9560364450 -1.2252531634 - H -0.3528336094 0.8817708920 -1.2228724740 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + RESTRICTED + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + MAP_CONSISTENT + MULLIKEN_RESTRAINT TARGET 1.0 + MULLIKEN_RESTRAINT STRENGTH 0.3 + MULLIKEN_RESTRAINT NATOMS 1 + MULLIKEN_RESTRAINT ATOMS 1 + &END QS + &SCF + MAX_SCF 4 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_SPZ + SIC_SCALING_A 0.2 + SIC_SCALING_B 0.0 + &END SIC + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 8.0 + UNIT ANGSTROM + &END CELL + &COORD + C -0.2558206925 -0.0439868417 0.6850619693 + C -0.2214915625 -0.0386665897 -0.6514432536 + H -0.4100752923 0.8714166677 1.2581094627 + H -0.1401850725 -0.9650616559 1.2579495323 + H -0.0795226532 -0.9560364450 -1.2252531634 + H -0.3528336094 0.8817708920 -1.2228724740 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT C2H4 + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/CN.inp b/tests/QS/regtest/CN.inp index 27c0348e4d..18ff01cf42 100644 --- a/tests/QS/regtest/CN.inp +++ b/tests/QS/regtest/CN.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 150 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 2 -&END - -&PRINT MEDIUM -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - C 2.0 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 150 + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + C 2.0 0.0 0.0 + &END COORD + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/Cu.inp b/tests/QS/regtest/Cu.inp index 88069c333d..fad07691af 100644 --- a/tests/QS/regtest/Cu.inp +++ b/tests/QS/regtest/Cu.inp @@ -1,51 +1,50 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD - CHARGE +1 -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 1 -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&KIND CU - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q11 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - CU 0.0 0.0 -1.5 - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 1 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + CU 0.0 0.0 -1.5 + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND CU + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q11 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H+-bloechl.inp b/tests/QS/regtest/H+-bloechl.inp index bbb519525c..49d25024b6 100644 --- a/tests/QS/regtest/H+-bloechl.inp +++ b/tests/QS/regtest/H+-bloechl.inp @@ -1,70 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE +1 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END &FORCE_EVAL &DFT + CHARGE +1 + &MGRID + CUTOFF 100 + &END MGRID &POISSON_DFT - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - EWALD_PRECISION 0.00000001 - RCUT 3.0 - &END - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + EWALD_PRECISION 0.00000001 + RCUT 3.0 + &END MULTIPOLE &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 5.0000 5.0000 5.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS -&END - -&COORD - H 5.0000 5.0000 5.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H+.TI.inp b/tests/QS/regtest/H+.TI.inp index 65eecfda8a..7e5f2aa342 100644 --- a/tests/QS/regtest/H+.TI.inp +++ b/tests/QS/regtest/H+.TI.inp @@ -1,70 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE +1 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END &FORCE_EVAL &DFT + CHARGE +1 + &MGRID + CUTOFF 100 + &END MGRID &POISSON_DFT - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 0.0000 0.0000 0.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS -&END - -&COORD - H 0.0000 0.0000 0.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H+.inp b/tests/QS/regtest/H+.inp index 2442f41695..1d3e674b69 100644 --- a/tests/QS/regtest/H+.inp +++ b/tests/QS/regtest/H+.inp @@ -1,70 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE +1 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END &FORCE_EVAL &DFT + CHARGE +1 + &MGRID + CUTOFF 100 + &END MGRID &POISSON_DFT - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 5.0000 5.0000 5.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND &END SUBSYS -&END - -&COORD - H 5.0000 5.0000 5.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H-1.inp b/tests/QS/regtest/H-1.inp index dfb8113382..d959977df2 100644 --- a/tests/QS/regtest/H-1.inp +++ b/tests/QS/regtest/H-1.inp @@ -1,62 +1,60 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 3 - OT -&END - -&OTSCF -&END - ROTATION - -&PRINT LOW - HOMOS 1 - LUMOS 1 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.000000 0.0000 0.0000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 0.000000 0.0000 0.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H-2.inp b/tests/QS/regtest/H-2.inp index 2afb52fae7..da57db2ae4 100644 --- a/tests/QS/regtest/H-2.inp +++ b/tests/QS/regtest/H-2.inp @@ -1,61 +1,60 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 3 -&END - -&OTSCF -&END - ROTATION - -&PRINT LOW - HOMOS 1 - LUMOS 1 -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.000000 0.0000 0.0000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 3 + SCF_GUESS ATOMIC + &OT OFF + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 0.000000 0.0000 0.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H-gapw-all.inp b/tests/QS/regtest/H-gapw-all.inp index 4e17fcc48a..47e3e8caa1 100644 --- a/tests/QS/regtest/H-gapw-all.inp +++ b/tests/QS/regtest/H-gapw-all.inp @@ -1,68 +1,60 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT gapw_all_pade - IOLEVEL HIGH - FFTLIB FFTSG - RUN_TYPE ENERGY -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 2 -&END &FORCE_EVAL &DFT - LSD BASIS_SET_FILE_NAME BASIS_SET + LSD POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_HARD 10 + ALPHA0_SOFT 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &BECKE88 - &END + &END BECKE88 &LYP - &END - &END - &END SECTION XC - &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_HARD 10 - ALPHA0_SOFT 10 - &END SECTION QS - &MGRID - NGRIDS 1 - CUTOFF 150 - &END SECTION MGRID - &END SECTION DFT + &END LYP + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 + UNIT ANGSTROM &END CELL + &COORD + H 0.0 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 50 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&COORD - H 0.0 0.0 0.0 -&END - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_all_pade + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2-1.inp b/tests/QS/regtest/H2-1.inp index cc46bafba8..b4072800b4 100644 --- a/tests/QS/regtest/H2-1.inp +++ b/tests/QS/regtest/H2-1.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP - LSD -&END - -&QS - NGRID 1 - EPS_DEFAULT 1.0E-12 - MAP_CONSISTENT - CUTOFF 240 -&END - -&SCF - GUESS RANDOM - EPS_SCF 1.0E-6 - OT - MAX_SCF 5 -&END - -&PRINT -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-BLYP-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 240 + NGRIDS 1 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + MAP_CONSISTENT + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 5 + SCF_GUESS RANDOM + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-BLYP-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/QS/regtest/H2-2.inp b/tests/QS/regtest/H2-2.inp index f9a6bf67f9..5c62c2da71 100644 --- a/tests/QS/regtest/H2-2.inp +++ b/tests/QS/regtest/H2-2.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE - LSD -&END - -&QS - NGRID 1 - EPS_DEFAULT 1.0E-12 - MAP_CONSISTENT - CUTOFF 240 -&END - -&SCF - GUESS RANDOM - EPS_SCF 1.0E-6 - OT - MAX_SCF 5 -&END - -&PRINT -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-BLYP-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 240 + NGRIDS 1 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + MAP_CONSISTENT + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 5 + SCF_GUESS RANDOM + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-BLYP-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/QS/regtest/H2-3.inp b/tests/QS/regtest/H2-3.inp index d3deea3477..cbcdc3042d 100644 --- a/tests/QS/regtest/H2-3.inp +++ b/tests/QS/regtest/H2-3.inp @@ -1,43 +1,44 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL OLYP - LSD -&END - -&QS - NGRID 1 - EPS_DEFAULT 1.0E-12 - MAP_CONSISTENT - CUTOFF 240 -&END - -&SCF - GUESS RANDOM - EPS_SCF 1.0E-6 - OT - MAX_SCF 5 -&END - -&PRINT -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-BLYP-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 3.0 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 240 + NGRIDS 1 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + MAP_CONSISTENT + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 5 + SCF_GUESS RANDOM + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL OLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 3.0 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-BLYP-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/QS/regtest/H2-geo-1.inp b/tests/QS/regtest/H2-geo-1.inp index cbd3054fb5..5bed9e6579 100644 --- a/tests/QS/regtest/H2-geo-1.inp +++ b/tests/QS/regtest/H2-geo-1.inp @@ -1,47 +1,48 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 2 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2-geo-2.inp b/tests/QS/regtest/H2-geo-2.inp index 8ffda602d1..03bd8cf895 100644 --- a/tests/QS/regtest/H2-geo-2.inp +++ b/tests/QS/regtest/H2-geo-2.inp @@ -1,47 +1,48 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER LBFGS - MAX_ITER 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 2 + OPTIMIZER LBFGS + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2-geo-3.inp b/tests/QS/regtest/H2-geo-3.inp index 817357bebe..5ad5836fa2 100644 --- a/tests/QS/regtest/H2-geo-3.inp +++ b/tests/QS/regtest/H2-geo-3.inp @@ -1,47 +1,48 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER CG - MAX_ITER 1 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 0.8 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 0.8 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER CG + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2-geo-4.inp b/tests/QS/regtest/H2-geo-4.inp index 46056a1d79..0818a53c38 100644 --- a/tests/QS/regtest/H2-geo-4.inp +++ b/tests/QS/regtest/H2-geo-4.inp @@ -1,47 +1,50 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER CG - MAX_ITER 2 - USE_FIT_LINE_SEARCH - MAX_STEEP_STEPS 1 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 0.00001 -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - H 0.0 0.0 0.0 - H 0.9 0.0 0.0 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 0.00001 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.0 0.0 0.0 + H 0.9 0.0 0.0 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 2 + MAX_STEEP_STEPS 1 + OPTIMIZER CG + USE_FIT_LINE_SEARCH + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2.inp b/tests/QS/regtest/H2.inp index f779d5a643..1f5e35e9f8 100644 --- a/tests/QS/regtest/H2.inp +++ b/tests/QS/regtest/H2.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 140 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 4.0 4.0 -&END - -&COORD - H 0.000000 0.000000 0.000000 - H 1.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 140 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + H 0.000000 0.000000 0.000000 + H 1.000000 0.000000 0.000000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-10.inp b/tests/QS/regtest/H2O-10.inp index d2381c6e2d..ca62dfa6ac 100644 --- a/tests/QS/regtest/H2O-10.inp +++ b/tests/QS/regtest/H2O-10.inp @@ -1,54 +1,52 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - CHARGE +1 - LSD -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-6 - ADDED_MOS 0 1 - MAX_SCF 9 - OT -&END - -&OTSCF - LINESEARCH 2PNT - ROTATION -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 0 1 + EPS_SCF 1.0E-6 + MAX_SCF 9 + SCF_GUESS RESTART + &OT ON + LINESEARCH 2PNT + ROTATION + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-2.inp b/tests/QS/regtest/H2O-2.inp index 4638a5f710..1f0d4f55ef 100644 --- a/tests/QS/regtest/H2O-2.inp +++ b/tests/QS/regtest/H2O-2.inp @@ -1,61 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-3.inp b/tests/QS/regtest/H2O-3.inp index 320b9021ac..1b4361c2a6 100644 --- a/tests/QS/regtest/H2O-3.inp +++ b/tests/QS/regtest/H2O-3.inp @@ -1,66 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&TOPOL - NHCOPT MASSIVE -&END - - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + NHCOPT MASSIVE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-4.inp b/tests/QS/regtest/H2O-4.inp index 628543ec2a..d463f55569 100644 --- a/tests/QS/regtest/H2O-4.inp +++ b/tests/QS/regtest/H2O-4.inp @@ -1,66 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&TOPOL - NHCOPT MOLECULE -&END - - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &TOPOLOGY + NHCOPT MOLECULE + &END TOPOLOGY + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-5.inp b/tests/QS/regtest/H2O-5.inp index f804746d9d..707c5fdbc3 100644 --- a/tests/QS/regtest/H2O-5.inp +++ b/tests/QS/regtest/H2O-5.inp @@ -1,55 +1,54 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: isokin (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE ISOKIN + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-6.inp b/tests/QS/regtest/H2O-6.inp index 889b202eb1..725be64665 100644 --- a/tests/QS/regtest/H2O-6.inp +++ b/tests/QS/regtest/H2O-6.inp @@ -1,46 +1,45 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - ADDED_MOS 1 0 -&END - -&PRINT LOW - HOMOS -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 1 0 + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-7.inp b/tests/QS/regtest/H2O-7.inp index b71135946d..cc6ff85905 100644 --- a/tests/QS/regtest/H2O-7.inp +++ b/tests/QS/regtest/H2O-7.inp @@ -1,48 +1,48 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - CHARGE +1 - LSD -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - ADDED_MOS 0 1 - MAX_SCF 3 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 0 1 + EPS_SCF 1.0E-4 + MAX_SCF 3 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-8.inp b/tests/QS/regtest/H2O-8.inp index af15ae7a39..2fe6ba8052 100644 --- a/tests/QS/regtest/H2O-8.inp +++ b/tests/QS/regtest/H2O-8.inp @@ -1,54 +1,52 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - CHARGE +1 - LSD -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - ADDED_MOS 0 1 - MAX_SCF 20 - OT -&END - -&OTSCF - LINESEARCH GOLD 0.1 - ROTATION -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 0 1 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS RESTART + &OT ON + LINESEARCH GOLD 0.1 + ROTATION + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-9.inp b/tests/QS/regtest/H2O-9.inp index c1cfc02cb1..3e9255cc59 100644 --- a/tests/QS/regtest/H2O-9.inp +++ b/tests/QS/regtest/H2O-9.inp @@ -1,54 +1,52 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - CHARGE +1 - LSD -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-6 - ADDED_MOS 0 1 - MAX_SCF 9 - OT -&END - -&OTSCF - LINESEARCH 3PNT - ROTATION -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + CHARGE +1 + LSD + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + ADDED_MOS 0 1 + EPS_SCF 1.0E-6 + MAX_SCF 9 + SCF_GUESS RESTART + &OT ON + LINESEARCH 3PNT + ROTATION + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-MD-harris.frozen.inp b/tests/QS/regtest/H2O-MD-harris.frozen.inp index 504937e930..9771659ea5 100644 --- a/tests/QS/regtest/H2O-MD-harris.frozen.inp +++ b/tests/QS/regtest/H2O-MD-harris.frozen.inp @@ -1,68 +1,57 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 1 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 - EXTRAPOLATION FROZEN -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT - FORCES - PRECISION 10 -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE TRUE - &END - &END - &END -&END + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + EXTRAPOLATION FROZEN + &HARRIS + ACTIVATE TRUE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-MD-harris.inp b/tests/QS/regtest/H2O-MD-harris.inp index bd4d03f162..861599fd31 100644 --- a/tests/QS/regtest/H2O-MD-harris.inp +++ b/tests/QS/regtest/H2O-MD-harris.inp @@ -1,67 +1,56 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT - FORCES - PRECISION 12 -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE TRUE - &END - &END - &END -&END + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &HARRIS + ACTIVATE TRUE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-1.inp b/tests/QS/regtest/H2O-OT-1.inp index c9f0197280..805631ba19 100644 --- a/tests/QS/regtest/H2O-OT-1.inp +++ b/tests/QS/regtest/H2O-OT-1.inp @@ -1,66 +1,65 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - OT -&END - -&OTSCF - -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-2.inp b/tests/QS/regtest/H2O-OT-2.inp index c363464754..09d7c8ee0d 100644 --- a/tests/QS/regtest/H2O-OT-2.inp +++ b/tests/QS/regtest/H2O-OT-2.inp @@ -1,66 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - OT -&END - -&OTSCF - MINIMIZER DIIS -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &OT ON + MINIMIZER DIIS + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-3.inp b/tests/QS/regtest/H2O-OT-3.inp index 67200f6d95..a95043b8cc 100644 --- a/tests/QS/regtest/H2O-OT-3.inp +++ b/tests/QS/regtest/H2O-OT-3.inp @@ -1,66 +1,66 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - OT -&END - -&OTSCF - LINESEARCH GOLD -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &OT ON + LINESEARCH GOLD + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-4.inp b/tests/QS/regtest/H2O-OT-4.inp index 10cd697860..38035a2afa 100644 --- a/tests/QS/regtest/H2O-OT-4.inp +++ b/tests/QS/regtest/H2O-OT-4.inp @@ -1,66 +1,65 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: posvel start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - OT -&END - -&OTSCF - -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART POSVEL + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-5.inp b/tests/QS/regtest/H2O-OT-5.inp index 880181b668..4f6b04444f 100644 --- a/tests/QS/regtest/H2O-OT-5.inp +++ b/tests/QS/regtest/H2O-OT-5.inp @@ -1,49 +1,47 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 - OT -&END - -&OTSCF - PRECONDITIONER FULL_ALL -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-OT-HMC-1.inp b/tests/QS/regtest/H2O-OT-HMC-1.inp index 30fbb2ab54..fce4414efe 100644 --- a/tests/QS/regtest/H2O-OT-HMC-1.inp +++ b/tests/QS/regtest/H2O-OT-HMC-1.inp @@ -1,76 +1,68 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE HMC -&END - - -&MD - ensemble: langevin (nve,nvt,npt_i,npt_f) - gamma: 0.001 - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - HMC & - LD_STEPS 2 & - QS_ACCEPT FALSE & - RESTORE_HISTORY TRUE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 120 - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_PREV_P -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -# OT -&END - -&OTSCF -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE - &END - &END - &END -&END + &DFT + &MGRID + CUTOFF 120 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_PREV_P + &HARRIS + ACTIVATE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &OT OFF + &END OT + # OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE HMC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + GAMMA 0.001 + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &HMC + LD_STEPS 2 + QS_ACCEPT FALSE + RESTORE_HISTORY TRUE + &END HMC + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-HMC-2.inp b/tests/QS/regtest/H2O-OT-HMC-2.inp index d1a07ebc01..062844e28f 100644 --- a/tests/QS/regtest/H2O-OT-HMC-2.inp +++ b/tests/QS/regtest/H2O-OT-HMC-2.inp @@ -1,74 +1,68 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE HMC -&END - - -&MD - ensemble: langevin (nve,nvt,npt_i,npt_f) - gamma: 0.001 - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: posvel start type (pos,posvel) - constraints: off - HMC & - LD_STEPS 2 & - QS_ACCEPT FALSE & - QS_START FALSE & - RESTORE_HISTORY TRUE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 120 - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_PREV_P -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 1 - OT -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE - &END - &END - &END -&END + &DFT + &MGRID + CUTOFF 120 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_PREV_P + &HARRIS + ACTIVATE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE HMC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + GAMMA 0.001 + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART POSVEL + &HMC + LD_STEPS 2 + QS_ACCEPT FALSE + QS_START FALSE + RESTORE_HISTORY TRUE + &END HMC + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-OT-LDMC-3.inp b/tests/QS/regtest/H2O-OT-LDMC-3.inp index 3f77d4421c..576e91b133 100644 --- a/tests/QS/regtest/H2O-OT-LDMC-3.inp +++ b/tests/QS/regtest/H2O-OT-LDMC-3.inp @@ -1,74 +1,68 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE LDMC -&END - - -&MD - ensemble: langevin (nve,nvt,npt_i,npt_f) - gamma: 0.001 - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: posvel start type (pos,posvel) - constraints: off - HMC & - LD_STEPS 2 & - QS_ACCEPT FALSE & - QS_START FALSE & - RESTORE_HISTORY TRUE -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 120 - EPS_DEFAULT 1.0E-12 - EXTRAPOLATION USE_PREV_P -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-6 - MAX_SCF 1 - OT -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE - &END - &END - &END -&END + &DFT + &MGRID + CUTOFF 120 + &END MGRID + &QS + EPS_DEFAULT 1.0E-12 + EXTRAPOLATION USE_PREV_P + &HARRIS + ACTIVATE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 1 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE LDMC + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + GAMMA 0.001 + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART POSVEL + &HMC + LD_STEPS 2 + QS_ACCEPT FALSE + QS_START FALSE + RESTORE_HISTORY TRUE + &END HMC + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-debug-1.inp b/tests/QS/regtest/H2O-debug-1.inp index e7d3690e68..40bea504d7 100644 --- a/tests/QS/regtest/H2O-debug-1.inp +++ b/tests/QS/regtest/H2O-debug-1.inp @@ -1,60 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE DEBUG -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 30 - EXTRAPOLATION USE_PREV_WF -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 30 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE DEBUG + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-debug-2.inp b/tests/QS/regtest/H2O-debug-2.inp index 47a80e168f..ca67e3e019 100644 --- a/tests/QS/regtest/H2O-debug-2.inp +++ b/tests/QS/regtest/H2O-debug-2.inp @@ -1,63 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE md -&END -&PRINT DEBUG -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 1 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 50 - EXTRAPOLATION USE_PREV_WF -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 50 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE md + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-debug-3.inp b/tests/QS/regtest/H2O-debug-3.inp index f8ed86460f..1a4c849d55 100644 --- a/tests/QS/regtest/H2O-debug-3.inp +++ b/tests/QS/regtest/H2O-debug-3.inp @@ -1,63 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE md -&END -&PRINT DEBUG -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 1 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 50 - EXTRAPOLATION USE_PREV_WF -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET SZV-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 50 + &END MGRID + &QS + EXTRAPOLATION USE_PREV_WF + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET SZV-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE md + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 1 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-gapw-all.inp b/tests/QS/regtest/H2O-gapw-all.inp index 25110d42d6..67ff6882ab 100644 --- a/tests/QS/regtest/H2O-gapw-all.inp +++ b/tests/QS/regtest/H2O-gapw-all.inp @@ -1,60 +1,58 @@ -&CP2K - PROGRAM Quickstep - PROJECT gapw_all_pade - IOLEVEL 10 - FFTLIB FFTSG -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - METHOD GAPW - CUTOFF 150 - NGRID 1 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 -&END - ALPHA0_S - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&KIND O - BASIS_SET TZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 150 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_H 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 50 + &END KIND + &KIND O + BASIS_SET TZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 50 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_all_pade + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-gapw-all_new.inp b/tests/QS/regtest/H2O-gapw-all_new.inp index cf0abf12a8..64284cf042 100644 --- a/tests/QS/regtest/H2O-gapw-all_new.inp +++ b/tests/QS/regtest/H2O-gapw-all_new.inp @@ -1,74 +1,63 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT gapw_all_pade - IOLEVEL HIGH - FFTLIB FFTSG - RUN_TYPE ENERGY -&END - - ALPHA0_S - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_HARD 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END - &END SECTION XC - &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_HARD 10 - &END SECTION QS - &MGRID - NGRIDS 1 - CUTOFF 150 - &END SECTION MGRID - &END SECTION DFT + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 + UNIT ANGSTROM &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 50 + &END KIND + &KIND O + BASIS_SET TZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 50 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&KIND O - BASIS_SET TZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_all_pade + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-gapw-gth.inp b/tests/QS/regtest/H2O-gapw-gth.inp index 7767f672df..6cd2c68d6f 100644 --- a/tests/QS/regtest/H2O-gapw-gth.inp +++ b/tests/QS/regtest/H2O-gapw-gth.inp @@ -1,59 +1,58 @@ -&CP2K - PROGRAM Quickstep - PROJECT gapw_gth_pade - IOLEVEL 10 - FFTLIB FFTSG -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - METHOD GAPW - CUTOFF 150 - NGRID 1 - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 150 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_H 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q1 + RADIAL_GRID 50 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q6 + RADIAL_GRID 50 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_gth_pade + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-gapwxc-gth.inp b/tests/QS/regtest/H2O-gapwxc-gth.inp index 4d9ebc4c96..6f9f4cf294 100644 --- a/tests/QS/regtest/H2O-gapwxc-gth.inp +++ b/tests/QS/regtest/H2O-gapwxc-gth.inp @@ -1,72 +1,63 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT gapwXC_gth_pade - IOLEVEL LOW - FFTLIB FFTSG - RUN_TYPE ENERGY -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 250 + NGRIDS 1 + &END MGRID + &QS + ALPHA0_HARD 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW_XC + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END - &END SECTION XC - &QS - METHOD GAPW_XC - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_HARD 10 - &END SECTION QS - &MGRID - NGRIDS 1 - CUTOFF 250 - &END SECTION MGRID - &END SECTION DFT + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 + UNIT ANGSTROM &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q1 + RADIAL_GRID 50 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + LEBEDEV_GRID 50 + POTENTIAL GTH-PADE-q6 + RADIAL_GRID 50 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 - LEBEDEV_GRID 50 - RADIAL_GRID 50 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapwXC_gth_pade + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-geoopt.inp b/tests/QS/regtest/H2O-geoopt.inp index eb2327d88e..30a88cba94 100644 --- a/tests/QS/regtest/H2O-geoopt.inp +++ b/tests/QS/regtest/H2O-geoopt.inp @@ -1,50 +1,51 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 3 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-4 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-4 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 3 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2O-harris.inp b/tests/QS/regtest/H2O-harris.inp index 00243f5b1a..bda463cdf1 100644 --- a/tests/QS/regtest/H2O-harris.inp +++ b/tests/QS/regtest/H2O-harris.inp @@ -1,68 +1,55 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE GEO_OPT -&END - -&GEOOPT - OPTIMIZER BFGS - MAX_ITER 1 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 2 - EPS_DIIS 0 -&END - -&PRINT - FORCES - PRECISION 12 -&END - -&ENERGIES - PRINT MEDIUM -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE TRUE - &END - &END - &END -&END \ No newline at end of file + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &HARRIS + ACTIVATE TRUE + &END HARRIS + &END QS + &SCF + EPS_DIIS 0 + EPS_SCF 1.0E-6 + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 1 + OPTIMIZER BFGS + &END GEOOPT +&END MOTION diff --git a/tests/QS/regtest/H2O-langevin-1.inp b/tests/QS/regtest/H2O-langevin-1.inp index 1dd99ad4e4..059872c1b9 100644 --- a/tests/QS/regtest/H2O-langevin-1.inp +++ b/tests/QS/regtest/H2O-langevin-1.inp @@ -1,56 +1,55 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: langevin (nve,nvt,npt_i,npt_f) - gamma: 0.001 (1/fs) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + GAMMA 0.001 + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-langevin-2.inp b/tests/QS/regtest/H2O-langevin-2.inp index 5470020666..7887b877a0 100644 --- a/tests/QS/regtest/H2O-langevin-2.inp +++ b/tests/QS/regtest/H2O-langevin-2.inp @@ -1,56 +1,55 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: langevin (nve,nvt,npt_i,npt_f) - gamma: 0.001 (1/fs) - steps: 3 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: all start type (pos,posvel) - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS RESTART - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 100 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS RESTART + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE LANGEVIN + GAMMA 0.001 + STEPS 3 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART ALL + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O-meta.inp b/tests/QS/regtest/H2O-meta.inp index 78f36a565d..dc8f5bfca8 100644 --- a/tests/QS/regtest/H2O-meta.inp +++ b/tests/QS/regtest/H2O-meta.inp @@ -1,85 +1,84 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 3 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 9 - timestep: 0.5 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&METADYNAMICS - WW 1.0e-3 - ncolvar 2 - nt_hills 3 - do_hills - LAGRANGE -&END - -&COLVAR COORD - lambda 0.1 - scale 0.02 - mass 10.0 - atoms_from 1 1 - atoms_to 2 2 3 - r_0 2.3 -&END - -&COLVAR COORD - lambda 0.1 - scale 0.02 - mass 10.0 - atoms_from 1 2 - atoms_to 1 3 - r_0 2.3 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC -&END - -&PRINT low -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 9 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD + &METADYN + DO_HILLS + LAGRANGE + NCOLVAR 2 + NT_HILLS 3 + WW 1.0e-3 + &COLVAR COORD + ATOMS_FROM 1 1 + ATOMS_TO 2 2 3 + LAMBDA 0.1 + MASS 10.0 + R_0 2.3 + SCALE 0.02 + &END COLVAR + &COLVAR COORD + ATOMS_FROM 1 2 + ATOMS_TO 1 3 + LAMBDA 0.1 + MASS 10.0 + R_0 2.3 + SCALE 0.02 + &END COLVAR + &END METADYN +&END MOTION diff --git a/tests/QS/regtest/H2O-sic-ad-1.inp b/tests/QS/regtest/H2O-sic-ad-1.inp index eebfc08100..71f93042fb 100644 --- a/tests/QS/regtest/H2O-sic-ad-1.inp +++ b/tests/QS/regtest/H2O-sic-ad-1.inp @@ -1,48 +1,50 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE - LSD - SIC AD -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 2 -&END - -&OTSCF -&END - -&PRINT MEDIUM -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS ATOMIC + &OT OFF + &END OT + &END SCF + &SIC + sic_method AD + &END SIC + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-sic-ad-2.inp b/tests/QS/regtest/H2O-sic-ad-2.inp index cb7c7fd9e1..5f30b25e3c 100644 --- a/tests/QS/regtest/H2O-sic-ad-2.inp +++ b/tests/QS/regtest/H2O-sic-ad-2.inp @@ -1,49 +1,50 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL PADE - LSD - SIC AD -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF -&END - -&PRINT MEDIUM -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &SIC + sic_method AD + &END SIC + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-tddfpt-saop.inp b/tests/QS/regtest/H2O-tddfpt-saop.inp index ea291f40e5..8eedde4116 100644 --- a/tests/QS/regtest/H2O-tddfpt-saop.inp +++ b/tests/QS/regtest/H2O-tddfpt-saop.inp @@ -1,81 +1,73 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE SPECTRA -&END - -&IO - BASIS_SET_FILE GTH_BASIS_SETS -&END - -&DFT - FUNCTIONAL PBE - EXCITATIONS tddfpt - XC_DERIV NN10_SMOOTH -&END - -&QS - CUTOFF 100 -&END - -&SCF - GUESS atomic - MIXING 0.4 - EPS_SCF 1.0E-5 -&END - -&PRINT LOW - LUMOS 2 - NO_CUBE -&END - -&KIND H - BASIS_SET aug-DZVP-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET aug-DZVP-GTH - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 8.0 8.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END &FORCE_EVAL &DFT + EXCITATIONS tddfpt + BASIS_SET_FILE_NAME GTH_BASIS_SETS + &MGRID + CUTOFF 100 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS atomic + &END SCF &TDDFPT - RES_ETYPE TRIPLETS - METHOD DAVIDSON - NEV 2 - REORTHO 2 - KERNEL Y - INVERT_S Y - PRECOND N - MAX_KV 60 - RESTARTS 2 - OE_CORR SAOP + INVERT_S Y + KERNEL Y + MAX_KV 60 + METHOD DAVIDSON + NEV 2 + OE_CORR SAOP + PRECOND N + REORTHO 2 + RES_ETYPE TRIPLETS + RESTARTS 2 &XC - DENSITY_CUTOFF 1.0E-10 + DENSITY_CUTOFF 1.0E-10 GRADIENT_CUTOFF 1.0E-10 - &XC_GRID - XC_DERIV NN10_SMOOTH - &END &XC_FUNCTIONAL &PADE - &END - &END - &END + &END PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC &END TDDFPT + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET aug-DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET aug-DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE SPECTRA + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2O-tpss.inp b/tests/QS/regtest/H2O-tpss.inp index 4237937af9..349a244980 100644 --- a/tests/QS/regtest/H2O-tpss.inp +++ b/tests/QS/regtest/H2O-tpss.inp @@ -1,58 +1,54 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 3 - FFTLIB FFTSG -&END -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL MY_TPSS - FUNCTIONAL_ROUTINE NEW - XC_DERIV NN50_SMOOTH - XC_SMOOTH_RHO NONE - DENSITY_SMOOTH_CUTOFF_RANGE 0 - DENSITY_CUTOFF 1.e-9 -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS atomic -&END - -&PRINT MEDIUM - FORCES - DISTANCES - PRECISION 10 -&END - -&KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + SCF_GUESS atomic + &END SCF + &XC + DENSITY_CUTOFF 1.e-9 + DENSITY_SMOOTH_CUTOFF_RANGE 0 + FUNCTIONAL_ROUTINE NEW + &XC_FUNCTIONAL tpss + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN50_SMOOTH + XC_SMOOTH_RHO NONE + &END XC_GRID + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O-tpss_new.inp b/tests/QS/regtest/H2O-tpss_new.inp index d52dca6f4b..aad2a40439 100644 --- a/tests/QS/regtest/H2O-tpss_new.inp +++ b/tests/QS/regtest/H2O-tpss_new.inp @@ -1,68 +1,56 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT H2O - IOLEVEL MEDIUM - FFTLIB FFTSG - RUN_TYPE ENERGY -&END - - -&SCF - GUESS atomic -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &SCF + SCF_GUESS atomic + &END SCF &XC - density_cutoff 1.0e-9 + DENSITY_CUTOFF 1.0e-9 DENSITY_SMOOTH_CUTOFF_RANGE 0 FUNCTIONAL_ROUTINE NEW &XC_FUNCTIONAL &TPSS - &END - &END + &END TPSS + &END XC_FUNCTIONAL &XC_GRID - XC_DERIV NN50_SMOOTH + XC_DERIV NN50_SMOOTH XC_SMOOTH_RHO NONE - &END - &END - &MGRID - CUTOFF 200 - NGRIDS 4 - &END - &END SECTION DFT + &END XC_GRID + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 + UNIT ANGSTROM &END CELL + &COORD + O 0.000000 2.000000 1.934413 + H 0.000000 1.242864 2.520545 + H 0.000000 2.757136 2.520545 + O 2.500000 2.000000 1.934413 + H 2.500000 1.242864 2.520545 + H 2.500000 2.757136 2.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH + POTENTIAL GTH-PADE-q6 + &END KIND &END SUBSYS - &END FORCE_EVAL - -&PRINT MEDIUM - FORCES - DISTANCES - PRECISION 10 -&END - -&KIND H - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH - POTENTIAL GTH-PADE-q6 -&END - -&COORD - O 0.000000 2.000000 1.934413 - H 0.000000 1.242864 2.520545 - H 0.000000 2.757136 2.520545 - O 2.500000 2.000000 1.934413 - H 2.500000 1.242864 2.520545 - H 2.500000 2.757136 2.520545 -&END +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE ENERGY + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/H2O.inp b/tests/QS/regtest/H2O.inp index ceaf126fc4..d272dfe29b 100644 --- a/tests/QS/regtest/H2O.inp +++ b/tests/QS/regtest/H2O.inp @@ -1,61 +1,63 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 5 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 -&END - -&PRINT LOW -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 5 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/H2O_tddfpt.inp b/tests/QS/regtest/H2O_tddfpt.inp index e056334e5f..a0fb4f06a7 100644 --- a/tests/QS/regtest/H2O_tddfpt.inp +++ b/tests/QS/regtest/H2O_tddfpt.inp @@ -1,81 +1,70 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 0 - FFTLIB FFTSG - RUN_TYPE ELECTRONIC_SPECTRA -&END - -&IO - BASIS_SET_FILE BASIS_SET -&END - -&DFT - FUNCTIONAL PADE - EXCITATIONS tddfpt -&END - -&QS - CUTOFF 160 -&END - -&SCF - GUESS atomic - MIXING 0.4 - EPS_SCF 1.0E-5 -&END - -&PRINT LOW - LUMOS 2 - HOMOS - NO_CUBE -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 H2O - H 0.000000 -0.757136 0.520545 H2O - H 0.000000 0.757136 0.520545 H2O -&END &FORCE_EVAL &DFT + EXCITATIONS tddfpt + BASIS_SET_FILE_NAME BASIS_SET + &MGRID + CUTOFF 160 + &END MGRID + &QS + &END QS + &SCF + EPS_SCF 1.0E-5 + MIXING 0.4 + SCF_GUESS atomic + &END SCF &TDDFPT - RES_ETYPE SINGLETS - METHOD DAVIDSON - NEV 2 - REORTHO 2 - KERNEL Y - INVERT_S Y - PRECOND N - MAX_KV 60 - RESTARTS 2 - OE_CORR NONE + INVERT_S Y + KERNEL Y + MAX_KV 60 + METHOD DAVIDSON + NEV 2 + OE_CORR NONE + PRECOND N + REORTHO 2 + RES_ETYPE SINGLETS + RESTARTS 2 &XC - DENSITY_CUTOFF 1.0E-10 + DENSITY_CUTOFF 1.0E-10 GRADIENT_CUTOFF 1.0E-10 - &XC_GRID - XC_DERIV NN10_SMOOTH - &END &XC_FUNCTIONAL &PADE - &END - &END - &END + &END PADE + &END XC_FUNCTIONAL + &XC_GRID + XC_DERIV NN10_SMOOTH + &END XC_GRID + &END XC &END TDDFPT + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 H2O + H 0.000000 -0.757136 0.520545 H2O + H 0.000000 0.757136 0.520545 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &END SUBSYS &END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE ELECTRONIC_SPECTRA + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/H2S-gapw.inp b/tests/QS/regtest/H2S-gapw.inp index 8020c6e97c..e36d2b334f 100644 --- a/tests/QS/regtest/H2S-gapw.inp +++ b/tests/QS/regtest/H2S-gapw.inp @@ -1,52 +1,49 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2S - IOLEVEL 10 - FFTLIB FFTSG -&END -&IO - BASIS_SET_FILE GTH_BASIS_SETS - POTENTIAL_FILE POTENTIAL -&END - -&DFT - FUNCTIONAL BLYP -&END - -&QS - METHOD GAPW - CUTOFF 240 - EXTRAPOLATION PS 3 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 2 - EPS_SCF 1.0E-5 -&END - -&PRINT MEDIUM -&END - -&KIND H - BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q1 -&END - -&KIND S - BASIS_SET TZV2P-GTH - POTENTIAL GTH-BLYP-q6 -&END - -&CELL - UNIT ANGSTROM - ABC 4.0 4.0 4.0 -&END - -&COORDS -S 0.0 0.0 0.104467 -H 0.0 0.975586 -0.835734 -H 0.0 -0.975586 -0.835734 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 240 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + EXTRAPOLATION PS 3 + METHOD GAPW + &END QS + &SCF + EPS_SCF 1.0E-5 + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 4.0 4.0 4.0 + UNIT ANGSTROM + &END CELL + &COORD + S 0.0 0.0 0.104467 + H 0.0 0.975586 -0.835734 + H 0.0 -0.975586 -0.835734 + &END COORD + &KIND H + BASIS_SET TZV2P-GTH + POTENTIAL GTH-BLYP-q1 + &END KIND + &KIND S + BASIS_SET TZV2P-GTH + POTENTIAL GTH-BLYP-q6 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2S + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/HF_gapw_all_LB.inp b/tests/QS/regtest/HF_gapw_all_LB.inp index 0db149ee24..37b2f30932 100644 --- a/tests/QS/regtest/HF_gapw_all_LB.inp +++ b/tests/QS/regtest/HF_gapw_all_LB.inp @@ -1,71 +1,64 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END -&IO - BASIS_SET_FILE ./ALL_BASIS_SETS - POTENTIAL_FILE ./POTENTIAL -&END - -&DFT - FUNCTIONAL Blyp - density_cutoff 1.0e-11 -&END - -&QS - METHOD GAPW - CUTOFF 80 - REL_CUTOFF 30 - NGRID 1 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-8 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_H 10 -&END - - ALPHA0_S -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 3.0E-6 - MAX_SCF 1 -&END - -&PRINT MEDIUM - COORD - DISTANCES - CELL -&END - -&KIND F -BASIS_SET 6-311ppG3f2d -POTENTIAL ALL -LEBEDEV_GRID 70 -RADIAL_GRID 100 -&END - -&KIND H -BASIS_SET 6-311ppG3f2d -POTENTIAL ALL -LEBEDEV_GRID 60 -RADIAL_GRID 100 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 8.0 8.0 -&END - -&COORD -F 0.0 0.0 0.0 -H 0.0 0.0 0.917 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME ./ALL_BASIS_SETS + POTENTIAL_FILE_NAME ./POTENTIAL + &MGRID + CUTOFF 80 + NGRIDS 1 + REL_CUTOFF 30 + &END MGRID + &QS + ALPHA0_H 10 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-8 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 3.0E-6 + MAX_SCF 1 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + DENSITY_CUTOFF 1.0e-11 + &XC_FUNCTIONAL Blyp + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 8.0 + UNIT ANGSTROM + &END CELL + &COORD + F 0.0 0.0 0.0 + H 0.0 0.0 0.917 + &END COORD + &KIND F + BASIS_SET 6-311ppG3f2d + LEBEDEV_GRID 70 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &KIND H + BASIS_SET 6-311ppG3f2d + LEBEDEV_GRID 60 + POTENTIAL ALL + RADIAL_GRID 100 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE WFN_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/He2-all-md.inp b/tests/QS/regtest/He2-all-md.inp index 192edfcb25..3dfefa0fc1 100644 --- a/tests/QS/regtest/He2-all-md.inp +++ b/tests/QS/regtest/He2-all-md.inp @@ -1,82 +1,73 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT gapw_all_pade - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nvt (nve,nvt,npt_i,npt_f) - steps: 3 - timestep: 0.2 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) -&END - - -&SCF - GUESS RESTART - EPS_SCF 1.0E-6 - OT - MAX_SCF 10 -&END - -&OTSCF - PRECONDITIONER FULL_ALL -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + &END MGRID + &QS + ALPHA0_HARD 10 + ALPHA0_SOFT 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + EXTRAPOLATION PS + EXTRAPOLATION_ORDER 3 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 10 + SCF_GUESS RESTART + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END - &END SECTION XC - &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_HARD 10 - ALPHA0_SOFT 10 - EXTRAPOLATION PS - EXTRAPOLATION_ORDER 3 - &END SECTION QS - &MGRID - CUTOFF 150 - &END SECTION MGRID - &END SECTION DFT + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 + ABC 5.0 5.0 5.0 + UNIT ANGSTROM &END CELL + &COORD + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 + &END COORD + &KIND He + BASIS_SET DZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 150 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&PRINT LOW -&END - -&KIND He - BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 150 -&END - -&COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 -&END - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_all_pade + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVT + STEPS 3 + TIMESTEP 0.2 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/He2-all.inp b/tests/QS/regtest/He2-all.inp index 9b1397c893..ed20cc0e0f 100644 --- a/tests/QS/regtest/He2-all.inp +++ b/tests/QS/regtest/He2-all.inp @@ -1,73 +1,62 @@ -&GLOBAL - PROGRAM Quickstep - PROJECT gapw_all_pade - FFTLIB FFTSG - RUN_TYPE ENERGY -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - OT - MAX_SCF 5 -&END - -&OTSCF - PRECONDITIONER FULL_ALL -&END &FORCE_EVAL &DFT BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME POTENTIAL - LSD CHARGE +1 + LSD + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 150 + &END MGRID + &QS + ALPHA0_HARD 10 + ALPHA0_SOFT 10 + EPS_GVG 1.0E-6 + EPS_PGF_ORB 1.0E-6 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 2 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 5 + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER FULL_ALL + &END OT + &END SCF &XC &XC_FUNCTIONAL &PADE - &END - &END - &END SECTION XC - &QS - METHOD GAPW - EPS_GVG 1.0E-6 - EPS_PGF_ORB 1.0E-6 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 2 - LMAXN1 6 - ALPHA0_HARD 10 - ALPHA0_SOFT 10 - &END SECTION QS - &MGRID - CUTOFF 150 - &END SECTION MGRID - &END SECTION DFT + &END PADE + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 6.0 6.0 6.0 + ABC 6.0 6.0 6.0 + UNIT ANGSTROM &END CELL + &COORD + He 0.0 0.0 0.0 + He 2.0 0.0 0.0 + &END COORD + &KIND He + BASIS_SET DZVP-ALL-PADE + LEBEDEV_GRID 50 + POTENTIAL ALL + RADIAL_GRID 150 + &END KIND &END SUBSYS &END FORCE_EVAL - - -&PRINT LOW - HOMOS - LUMOS 1 -&END - -&KIND He - BASIS_SET DZVP-ALL-PADE - POTENTIAL ALL - LEBEDEV_GRID 50 - RADIAL_GRID 150 -&END - -&COORD - He 0.0 0.0 0.0 - He 2.0 0.0 0.0 -&END - +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT gapw_all_pade + RUN_TYPE ENERGY + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/He2H-.inp b/tests/QS/regtest/He2H-.inp index 1284e2a348..82913bae2e 100644 --- a/tests/QS/regtest/He2H-.inp +++ b/tests/QS/regtest/He2H-.inp @@ -1,81 +1,73 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE 0 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 300 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&IO -POTENTIAL_FILE FAKE_POTENTIAL -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-ANTYMATTER-q1 -&END - -&KIND He - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q2 -&END &FORCE_EVAL &DFT + CHARGE 0 + POTENTIAL_FILE_NAME FAKE_POTENTIAL + &MGRID + CUTOFF 300 + &END MGRID &POISSON_DFT - POISSON_SOLVER MT - &MT - ALPHA 7.0 - REL_CUTOFF 1.2 - &END - PERIODIC XY + PERIODIC XY + POISSON_SOLVER MT + &MT + ALPHA 7.0 + REL_CUTOFF 1.2 + &END MT &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 4.0 4.0 9.0 + ABC 4.0 4.0 9.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 0.0000 0.0000 0.0000 + H 0.0000 0.0000 4.0000 + He 2.0000 2.0000 2.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-ANTYMATTER-q1 + &END KIND + &KIND He + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q2 + &END KIND &END SUBSYS -&END - -&COORD - H 0.0000 0.0000 0.0000 - H 0.0000 0.0000 4.0000 - He 2.0000 2.0000 2.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/He2H-bloechl-md.inp b/tests/QS/regtest/He2H-bloechl-md.inp index 319ddadcc5..f52919e97f 100644 --- a/tests/QS/regtest/He2H-bloechl-md.inp +++ b/tests/QS/regtest/He2H-bloechl-md.inp @@ -1,81 +1,73 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE 0 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&IO -POTENTIAL_FILE FAKE_POTENTIAL -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-ANTYMATTER-q1 -&END - -&KIND He - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q2 -&END &FORCE_EVAL &DFT + CHARGE 0 + POTENTIAL_FILE_NAME FAKE_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON_DFT - POISSON_SOLVER MULTIPOLE - &MULTIPOLE - RCUT 20.0 - &END - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MULTIPOLE + &MULTIPOLE + RCUT 20.0 + &END MULTIPOLE &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 3.0000 3.0000 3.2000 + He 3.0000 3.0000 6.8000 + H 5.0000 5.0000 7.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-ANTYMATTER-q1 + &END KIND + &KIND He + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q2 + &END KIND &END SUBSYS -&END - -&COORD - H 3.0000 3.0000 3.2000 - He 3.0000 3.0000 6.8000 - H 5.0000 5.0000 7.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/He2H-bloechl.inp b/tests/QS/regtest/He2H-bloechl.inp index 1914770857..df9fa402d3 100644 --- a/tests/QS/regtest/He2H-bloechl.inp +++ b/tests/QS/regtest/He2H-bloechl.inp @@ -1,77 +1,69 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END - -&PRINT MEDIUM -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.1 fs time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off - shake: 1.0E-10 - nose_parameter & - length: 3 & - Yoshida: 3 & - timecon: 100.0 fs & - mts: 2 -&END - -&DFT - CHARGE 0 - FUNCTIONAL Pade -&END - -&QS - CUTOFF 100 - EPS_DEFAULT 1.0E-12 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-6 - MAX_SCF 100 -&END - -&IO -POTENTIAL_FILE FAKE_POTENTIAL -&END - -&KIND H - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-ANTYMATTER-q1 -&END - -&KIND He - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q2 -&END &FORCE_EVAL &DFT + CHARGE 0 + POTENTIAL_FILE_NAME FAKE_POTENTIAL + &MGRID + CUTOFF 100 + &END MGRID &POISSON_DFT - POISSON_SOLVER MULTIPOLE - PERIODIC NONE + PERIODIC NONE + POISSON_SOLVER MULTIPOLE &END POISSON_DFT - &END - + &QS + EPS_DEFAULT 1.0E-12 + &END QS + &SCF + EPS_SCF 1.0E-6 + MAX_SCF 100 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT &SUBSYS &CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 + ABC 10.0 10.0 10.0 + UNIT ANGSTROM &END CELL + &CONSTRAINT + SHAKE 1.0E-10 + &END CONSTRAINT + &COORD + H 3.0000 3.0000 3.0000 + He 3.0000 3.0000 7.0000 + H 7.0000 7.0000 7.0000 + &END COORD + &KIND H + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-ANTYMATTER-q1 + &END KIND + &KIND He + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q2 + &END KIND &END SUBSYS -&END - -&COORD - H 3.0000 3.0000 3.0000 - He 3.0000 3.0000 7.0000 - H 7.0000 7.0000 7.0000 -&END - +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.1 + TEMPERATURE 300.0 + RESTART INIT + &NOSE + LENGTH 3 + YOSHIDA 3 + TIMECON 100.0 + MTS 2 + &END NOSE + &END MD +&END MOTION diff --git a/tests/QS/regtest/K2.inp b/tests/QS/regtest/K2.inp index 4464ff0030..70f1ce4e4c 100644 --- a/tests/QS/regtest/K2.inp +++ b/tests/QS/regtest/K2.inp @@ -1,42 +1,43 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 140 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND K - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 6.0 6.0 -&END - -&COORD - K 0.000000 0.000000 0.000000 - K 3.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 140 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 6.0 6.0 + UNIT ANGSTROM + &END CELL + &COORD + K 0.000000 0.000000 0.000000 + K 3.000000 0.000000 0.000000 + &END COORD + &KIND K + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/N3-1.inp b/tests/QS/regtest/N3-1.inp index f203c97a40..344fceafe5 100644 --- a/tests/QS/regtest/N3-1.inp +++ b/tests/QS/regtest/N3-1.inp @@ -1,39 +1,40 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 150 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 1 -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 150 + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 1 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/N3-10.inp b/tests/QS/regtest/N3-10.inp index 028ee9fd36..3eb77f686c 100644 --- a/tests/QS/regtest/N3-10.inp +++ b/tests/QS/regtest/N3-10.inp @@ -1,50 +1,51 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP - LSD - RESTRICTED - SIC MAURI_SPZ - SIC_SCALING_A 0.2 - SIC_SCALING_B 0.0 -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 2 - OT -&END - -&OTSCF - ROTATION - MINIMIZER DIIS -&END - -&PRINT LOW -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS RESTART + &OT ON + MINIMIZER DIIS + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_SPZ + SIC_SCALING_A 0.2 + SIC_SCALING_B 0.0 + &END SIC + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/N3-2.inp b/tests/QS/regtest/N3-2.inp index 3182c2953a..45ef8c3c64 100644 --- a/tests/QS/regtest/N3-2.inp +++ b/tests/QS/regtest/N3-2.inp @@ -1,58 +1,55 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL Pade - LSD - RESTRICTED -&END - -&QS - CUTOFF 150 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 150 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-3.inp b/tests/QS/regtest/N3-3.inp index 5d8aa29cf0..b805850bee 100644 --- a/tests/QS/regtest/N3-3.inp +++ b/tests/QS/regtest/N3-3.inp @@ -1,59 +1,58 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL Pade - LSD - RESTRICTED - SIC MAURI_SPZ -&END - -&QS - CUTOFF 150 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 150 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_SPZ + &END SIC + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-4.inp b/tests/QS/regtest/N3-4.inp index d3980457df..d2e38ac7bc 100644 --- a/tests/QS/regtest/N3-4.inp +++ b/tests/QS/regtest/N3-4.inp @@ -1,59 +1,58 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL Pade - LSD - RESTRICTED - SIC MAURI_US -&END - -&QS - CUTOFF 150 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 150 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_US + &END SIC + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-5.inp b/tests/QS/regtest/N3-5.inp index 384b5f62bd..63373f512b 100644 --- a/tests/QS/regtest/N3-5.inp +++ b/tests/QS/regtest/N3-5.inp @@ -1,61 +1,60 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL PBE - LSD - RESTRICTED - SIC MAURI_US - SIC_SCALING_A 0.3 - SIC_SCALING_B 0.6 -&END - -&QS - CUTOFF 150 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 150 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_US + SIC_SCALING_A 0.3 + SIC_SCALING_B 0.6 + &END SIC + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-6.inp b/tests/QS/regtest/N3-6.inp index ade487e97a..ee0c353007 100644 --- a/tests/QS/regtest/N3-6.inp +++ b/tests/QS/regtest/N3-6.inp @@ -1,61 +1,60 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL Pade - LSD - RESTRICTED - SIC MAURI_SPZ - SIC_SCALING_A 0.3 - SIC_SCALING_B 0.8 -&END - -&QS - CUTOFF 150 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 3 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 150 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 3 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_SPZ + SIC_SCALING_A 0.3 + SIC_SCALING_B 0.8 + &END SIC + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-7.inp b/tests/QS/regtest/N3-7.inp index 1a11e2ddc5..95a3449192 100644 --- a/tests/QS/regtest/N3-7.inp +++ b/tests/QS/regtest/N3-7.inp @@ -1,60 +1,59 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 2 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - print files 1 - print screen 1 -&END - - -&DFT - FUNCTIONAL BLYP - LSD - RESTRICTED - SIC MAURI_US - SIC_SCALING_A 0.3 - SIC_SCALING_B 0.8 -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 5 - OT -&END - -&OTSCF - ROTATION -&END - -&PRINT MEDIUM -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 5 + SCF_GUESS RESTART + &OT ON + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_US + SIC_SCALING_A 0.3 + SIC_SCALING_B 0.8 + &END SIC + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 2 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/N3-8.inp b/tests/QS/regtest/N3-8.inp index 185147ffb2..f6c3d8fef3 100644 --- a/tests/QS/regtest/N3-8.inp +++ b/tests/QS/regtest/N3-8.inp @@ -1,47 +1,46 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP - LSD - SIC AD -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 2 - OT -&END - -&OTSCF -&END - -&PRINT MEDIUM - HOMOS 4 - LUMOS 4 -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS RESTART + &OT ON + &END OT + &END SCF + &SIC + sic_method AD + &END SIC + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/N3-9.inp b/tests/QS/regtest/N3-9.inp index 945ecd7456..08d005a4d3 100644 --- a/tests/QS/regtest/N3-9.inp +++ b/tests/QS/regtest/N3-9.inp @@ -1,48 +1,49 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL BLYP - LSD - RESTRICTED - SIC MAURI_SPZ -&END - -&QS - CUTOFF 200 - EXTRAPOLATION PS 1 -&END - -&SCF - GUESS RESTART - MAX_SCF 2 - OT -&END - -&OTSCF - ROTATION - MINIMIZER DIIS -&END - -&PRINT LOW -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 5.0 5.0 -&END - -&COORD - N 0.0 0.0 0.0 - N -1.19 0.0 0.0 - N +1.19 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + RESTRICTED + &MGRID + CUTOFF 200 + &END MGRID + &QS + EXTRAPOLATION PS 1 + &END QS + &SCF + MAX_SCF 2 + SCF_GUESS RESTART + &OT ON + MINIMIZER DIIS + ROTATION + &END OT + &END SCF + &SIC + sic_method MAURI_SPZ + &END SIC + &XC + &XC_FUNCTIONAL BLYP + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.0 0.0 0.0 + N -1.19 0.0 0.0 + N +1.19 0.0 0.0 + &END COORD + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/NO2_lsd.inp b/tests/QS/regtest/NO2_lsd.inp index 34445fc193..0f28143d76 100644 --- a/tests/QS/regtest/NO2_lsd.inp +++ b/tests/QS/regtest/NO2_lsd.inp @@ -1,47 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 3.0E-6 - MAX_SCF 150 -&END - -&PRINT MEDIUM - HOMOS 1 - LUMOS 1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD -O 3.71590 2.5 2.5 -O 1.65536 3.37465 2.5 -N 2.5 2.5 2.5 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 3.0E-6 + MAX_SCF 150 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 3.71590 2.5 2.5 + O 1.65536 3.37465 2.5 + N 2.5 2.5 2.5 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/OF_gapw_all_lsd_LB.inp b/tests/QS/regtest/OF_gapw_all_lsd_LB.inp index ac55ca29c5..d66872219e 100644 --- a/tests/QS/regtest/OF_gapw_all_lsd_LB.inp +++ b/tests/QS/regtest/OF_gapw_all_lsd_LB.inp @@ -1,73 +1,65 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE WFN_OPT -&END -&IO - BASIS_SET_FILE ./ALL_BASIS_SETS - POTENTIAL_FILE ./POTENTIAL -&END - -&DFT - FUNCTIONAL Blyp - density_cutoff 1.0e-11 - LSD -&END - -&QS - METHOD GAPW - CUTOFF 80 - REL_CUTOFF 30 - NGRID 1 - EPS_GVG 1.0E-8 - EPS_PGF_ORB 1.0E-4 - QUADRATURE GC_LOG - EPSFIT 1.E-4 - EPSISO 1.0E-12 - EPSRHO0 1.E-8 - LMAXN0 4 - LMAXN1 6 - ALPHA0_H 10 -&END - - ALPHA0_S -&SCF - GUESS ATOMIC - MIXING 0.4 - EPS_DIIS 0.4 - EPS_SCF 3.0E-6 - MAX_SCF 2 -&END - -&PRINT MEDIUM - COORD - DISTANCES - CELL -&END - - -&KIND O -BASIS_SET 6-311ppG3f2d -POTENTIAL ALL -LEBEDEV_GRID 30 -RADIAL_GRID 30 -&END - -&KIND F -BASIS_SET 6-311ppG3f2d -POTENTIAL ALL -LEBEDEV_GRID 30 -RADIAL_GRID 30 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 12.0 12.0 -&END - -&COORD -O 0.0 0.0 0.0 -F 1.35427 0.0 0.0 -&END +&FORCE_EVAL + &DFT + LSD + BASIS_SET_FILE_NAME ./ALL_BASIS_SETS + POTENTIAL_FILE_NAME ./POTENTIAL + &MGRID + CUTOFF 80 + NGRIDS 1 + REL_CUTOFF 30 + &END MGRID + &QS + ALPHA0_H 10 + EPS_GVG 1.0E-8 + EPS_PGF_ORB 1.0E-4 + EPSFIT 1.E-4 + EPSISO 1.0E-12 + EPSRHO0 1.E-8 + LMAXN0 4 + LMAXN1 6 + METHOD GAPW + QUADRATURE GC_LOG + &END QS + &SCF + EPS_DIIS 0.4 + EPS_SCF 3.0E-6 + MAX_SCF 2 + MIXING 0.4 + SCF_GUESS ATOMIC + &END SCF + &XC + DENSITY_CUTOFF 1.0e-11 + &XC_FUNCTIONAL Blyp + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 12.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.0 0.0 0.0 + F 1.35427 0.0 0.0 + &END COORD + &KIND O + BASIS_SET 6-311ppG3f2d + LEBEDEV_GRID 30 + POTENTIAL ALL + RADIAL_GRID 30 + &END KIND + &KIND F + BASIS_SET 6-311ppG3f2d + LEBEDEV_GRID 30 + POTENTIAL ALL + RADIAL_GRID 30 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE WFN_OPT + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/SiO2-Harris-CC.inp b/tests/QS/regtest/SiO2-Harris-CC.inp index e884005fbb..30ab783eff 100644 --- a/tests/QS/regtest/SiO2-Harris-CC.inp +++ b/tests/QS/regtest/SiO2-Harris-CC.inp @@ -1,90 +1,77 @@ -&CP2K - PROGRAM QS - PROJECT 6SiO2-MD - IOLEVEL 1 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&PRINT LOW - POTENTIAL - FORCES - PRECISION 10 -&END - -&MD - ensemble: nve (nve,nvt,npt_i,npt_f) - steps: 0 - timestep: 0.5 time step [fs] - temperature: 300.0 temperature [K] - restart: init start type (pos,posvel) - constraints: off -&END - -&CELL - UNIT ANGSTROM - ABC 8.509565617585894 4.913000000000000 5.405200000000000 -&END - -&COORD -O 1.760000 0.299000 1.157000 -SI 0.000000 2.310000 3.603000 -SI 2.255000 1.302000 0.000000 -O 3.634000 0.783000 4.761000 -O 1.139000 1.375000 4.248000 -O 0.621000 3.240000 2.446000 -O 2.495000 2.755000 0.644000 -SI 2.000000 3.758000 1.802000 -O 3.116000 3.831000 2.959000 -O 4.875783 0.783500 2.446000 -O 6.749783 0.298500 0.644000 -SI 6.254783 1.301500 1.802000 -O 6.014783 2.755500 1.157000 -SI 4.254783 4.766500 3.603000 -O 7.370783 1.374500 2.959000 -SI 6.509783 3.758500 0.000000 -O 7.888783 3.239500 4.761000 -O 5.393783 3.831500 4.248000 -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0e-6 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 2 - EPS_SCF 1.0e-3 -&END - -&KIND Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4+2 - CORE_CORRECTION +2 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6-1 - CORE_CORRECTION -1 -&END - -&IO - BASIS_SET_FILE BASIS_SET - POTENTIAL_FILE fitPOTENTIAL -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE TRUE - &END - &END - &END -&END \ No newline at end of file + &DFT + BASIS_SET_FILE_NAME BASIS_SET + POTENTIAL_FILE_NAME fitPOTENTIAL + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0e-6 + &HARRIS + ACTIVATE TRUE + &END HARRIS + &END QS + &SCF + EPS_SCF 1.0e-3 + MAX_SCF 2 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.509565617585894 4.913000000000000 5.405200000000000 + UNIT ANGSTROM + &END CELL + &COORD + O 1.760000 0.299000 1.157000 + SI 0.000000 2.310000 3.603000 + SI 2.255000 1.302000 0.000000 + O 3.634000 0.783000 4.761000 + O 1.139000 1.375000 4.248000 + O 0.621000 3.240000 2.446000 + O 2.495000 2.755000 0.644000 + SI 2.000000 3.758000 1.802000 + O 3.116000 3.831000 2.959000 + O 4.875783 0.783500 2.446000 + O 6.749783 0.298500 0.644000 + SI 6.254783 1.301500 1.802000 + O 6.014783 2.755500 1.157000 + SI 4.254783 4.766500 3.603000 + O 7.370783 1.374500 2.959000 + SI 6.509783 3.758500 0.000000 + O 7.888783 3.239500 4.761000 + O 5.393783 3.831500 4.248000 + &END COORD + &KIND Si + BASIS_SET DZVP-GTH-PADE + CORE_CORRECTION +2 + POTENTIAL GTH-PADE-q4+2 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + CORE_CORRECTION -1 + POTENTIAL GTH-PADE-q6-1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM QS + PROJECT 6SiO2-MD + RUN_TYPE MD + PRINT_LEVEL LOW +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/SiO2_aux_basis_set.inp b/tests/QS/regtest/SiO2_aux_basis_set.inp index 9b339f2bcf..bf47dc2701 100644 --- a/tests/QS/regtest/SiO2_aux_basis_set.inp +++ b/tests/QS/regtest/SiO2_aux_basis_set.inp @@ -1,81 +1,65 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG - RUN_TYPE MD -&END - -&MD - ensemble: nve - steps: 0 - timestep: 0.5 - temperature: 300.0 - restart: init - constraints: off -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - NGRID 4 - CUTOFF 200 -&END - -&SCF -# GUESS ATOMIC - GUESS DENSITIES - MAX_SCF 1 -&END - -&CELL - UNIT ANGSTROM - ABC 8.0 8.0 12.0 -&END - -&PRINT MEDIUM - POTENTIAL - BASIS_SET - FORCES - PRECISION 10 -&END - -&KIND Si - BASIS_SET DZVP-GTH - AUX_BASIS_SET FIT-4s -# POTENTIAL GTH-PADE-q4+4 - POTENTIAL GTH-PADE-q4 -# CORE_CORRECTION +4 -&END - -&KIND O - BASIS_SET DZVP-GTH - AUX_BASIS_SET FIT-4s -# POTENTIAL GTH-PADE-q6-2 - POTENTIAL GTH-PADE-q6 -# CORE_CORRECTION -2 -&END - -&COORD - SI 4.000000 4.000000 6.000000 - O 4.000000 4.000000 4.500000 - O 4.000000 4.000000 7.500000 -&END - -&IO -# BASIS_SET_FILE GTH_BASIS_SETS - BASIS_SET_FILE fitGTH_BASIS_SET -# POTENTIAL_FILE fitPOTENTIAL - POTENTIAL_FILE POTENTIAL -&END &FORCE_EVAL - &DFT - &QS - &HARRIS - ACTIVATE TRUE - &END - &END - &END -&END \ No newline at end of file + &DFT + BASIS_SET_FILE_NAME fitGTH_BASIS_SET + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 200 + NGRIDS 4 + &END MGRID + &QS + &HARRIS + ACTIVATE TRUE + &END HARRIS + &END QS + &SCF + MAX_SCF 1 + # GUESS ATOMIC + SCF_GUESS DENSITIES + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 8.0 8.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + SI 4.000000 4.000000 6.000000 + O 4.000000 4.000000 4.500000 + O 4.000000 4.000000 7.500000 + &END COORD + &KIND Si + AUX_BASIS_SET FIT-4s + BASIS_SET DZVP-GTH + # POTENTIAL GTH-PADE-q4+4 + POTENTIAL GTH-PADE-q4 + # CORE_CORRECTION +4 + &END KIND + &KIND O + AUX_BASIS_SET FIT-4s + BASIS_SET DZVP-GTH + # POTENTIAL GTH-PADE-q6-2 + POTENTIAL GTH-PADE-q6 + # CORE_CORRECTION -2 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + RUN_TYPE MD + PRINT_LEVEL MEDIUM +&END GLOBAL +&MOTION + &MD + ENSEMBLE NVE + STEPS 0 + TIMESTEP 0.5 + TEMPERATURE 300.0 + RESTART INIT + &END MD +&END MOTION diff --git a/tests/QS/regtest/ZrO.inp b/tests/QS/regtest/ZrO.inp index 3256742584..515fda3b7c 100644 --- a/tests/QS/regtest/ZrO.inp +++ b/tests/QS/regtest/ZrO.inp @@ -1,42 +1,42 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 -&END - -&SCF - GUESS atomic - MIXING 0.2 - MAX_SCF 1 -&END - -&PRINT medium -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&KIND Zr - BASIS_SET DZV-GTH-PADE - POTENTIAL GTH-PADE-q12 -&END - -&CELL - UNIT ANGSTROM - ABC 5.0 5.0 5.0 -&END - -&COORD - O 0.000000 0.000000 1.720000 - Zr 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + &END QS + &SCF + MAX_SCF 1 + MIXING 0.2 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 5.0 5.0 5.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 1.720000 + Zr 0.000000 0.000000 0.000000 + &END COORD + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND Zr + BASIS_SET DZV-GTH-PADE + POTENTIAL GTH-PADE-q12 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/dir1/C.inp b/tests/QS/regtest/dir1/C.inp index f9dc29dda0..5c76c377cb 100644 --- a/tests/QS/regtest/dir1/C.inp +++ b/tests/QS/regtest/dir1/C.inp @@ -1,52 +1,46 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 3 - FFTLIB FFTW -&END -&IO - BASIS_SET_FILE ../BASIS_SET - POTENTIAL_FILE ../POTENTIAL -&END - -&DFT - FUNCTIONAL Pade -&END - -&QS - NGRID 1 - CUTOFF 240 - REL_CUTOFF 30 - EPS_RHO 1.0E-10 - EPS_GVG 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-5 - MAX_SCF 30 - MIXING 0.4 - SMEAR 0.02 - ADDED_MOS 4 0 -&END - -&CELL - UNIT ANGSTROM - ABC 12.0 12.0 12.0 -&END - -&PRINT LOW - BASIS_SET - POTENTIAL - MO_OCCUPATION_NUMBERS - LOCALIZATION -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&COORD - C 0.000000 0.000000 0.000000 -&END +&FORCE_EVAL + &DFT + BASIS_SET_FILE_NAME ../BASIS_SET + POTENTIAL_FILE_NAME ../POTENTIAL + &MGRID + CUTOFF 240 + NGRIDS 1 + REL_CUTOFF 30 + &END MGRID + &QS + EPS_GVG 1.0E-8 + EPS_RHO 1.0E-10 + &END QS + &SCF + ADDED_MOS 4 0 + EPS_SCF 1.0E-5 + MAX_SCF 30 + MIXING 0.4 + SCF_GUESS ATOMIC + SMEAR 0.02 + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 12.0 12.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + C 0.000000 0.000000 0.000000 + &END COORD + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTW + PROGRAM Quickstep + PRINT_LEVEL LOW +&END GLOBAL diff --git a/tests/QS/regtest/farming.inp b/tests/QS/regtest/farming.inp index 066e95b218..ed3b74ab56 100644 --- a/tests/QS/regtest/farming.inp +++ b/tests/QS/regtest/farming.inp @@ -1,11 +1,11 @@ -&CP2K - PROGRAM farming -&END &FARMING - NGROUP 1 -&END - -&JOBS - dir1 C.inp -&END + NGROUP 1 + &JOB + DIRECTORY dir1 + INPUT_FILE_NAME C.inp + &END JOB +&END FARMING +&GLOBAL + PROGRAM farming +&END GLOBAL diff --git a/tests/QS/regtest/pyridine.inp b/tests/QS/regtest/pyridine.inp index 97a3f7a3a3..c83065ce2c 100644 --- a/tests/QS/regtest/pyridine.inp +++ b/tests/QS/regtest/pyridine.inp @@ -1,68 +1,64 @@ -&CP2K - PROGRAM Quickstep - PROJECT pyridine - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade -&END - -&QS - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - GUESS ATOMIC - EPS_SCF 1.0E-4 - MAX_SCF 1 -&END - -&PRINT MEDIUM - LOCALIZATION - MOLECULAR_STATES -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND O - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q6 -&END - -&KIND N - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q5 -&END - -&KIND C - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 13.0 9.0 -&END - -&COORD - N 0.000000 0.000000 1.412741 PYRI - C 0.000000 0.000000 -1.379003 PYRI - C 0.000000 1.138967 0.719513 PYRI - C 0.000000 -1.138967 0.719513 PYRI - C 0.000000 1.193378 -0.669793 PYRI - C 0.000000 -1.193378 -0.669793 PYRI - H 0.000000 0.000000 -2.461129 PYRI - H 0.000000 2.053434 1.302620 PYRI - H 0.000000 -2.053434 1.302620 PYRI - H 0.000000 2.148072 -1.177959 PYRI - H 0.000000 -2.148072 -1.177959 PYRI - O 4.000000 0.000000 -0.065587 H2O - H 4.000000 -0.757136 0.520545 H2O - H 4.000000 0.757136 0.520545 H2O -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + &END QS + &SCF + EPS_SCF 1.0E-4 + MAX_SCF 1 + SCF_GUESS ATOMIC + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 10.0 13.0 9.0 + UNIT ANGSTROM + &END CELL + &COORD + N 0.000000 0.000000 1.412741 PYRI + C 0.000000 0.000000 -1.379003 PYRI + C 0.000000 1.138967 0.719513 PYRI + C 0.000000 -1.138967 0.719513 PYRI + C 0.000000 1.193378 -0.669793 PYRI + C 0.000000 -1.193378 -0.669793 PYRI + H 0.000000 0.000000 -2.461129 PYRI + H 0.000000 2.053434 1.302620 PYRI + H 0.000000 -2.053434 1.302620 PYRI + H 0.000000 2.148072 -1.177959 PYRI + H 0.000000 -2.148072 -1.177959 PYRI + O 4.000000 0.000000 -0.065587 H2O + H 4.000000 -0.757136 0.520545 H2O + H 4.000000 0.757136 0.520545 H2O + &END COORD + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND O + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q6 + &END KIND + &KIND N + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q5 + &END KIND + &KIND C + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT pyridine + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/QS/regtest/rsgrid-dist-1.inp b/tests/QS/regtest/rsgrid-dist-1.inp index f4632a723a..cbf9f8736a 100644 --- a/tests/QS/regtest/rsgrid-dist-1.inp +++ b/tests/QS/regtest/rsgrid-dist-1.inp @@ -1,52 +1,52 @@ -&CP2K - PROGRAM Quickstep - IOLEVEL 10 - FFTLIB FFTSG -&END -&DFT - FUNCTIONAL Pade - LSD -&END - -&QS - CUTOFF 140 - EPS_DEFAULT 1.0E-8 - RS_GRID DISTRIBUTED -&END - -&SCF - GUESS atomic - EPS_DIIS 0.1 - MAX_DIIS 4 - EPS_SCF 1.0E-4 - MAX_SCF 3 - MIXING 0.4 -&END - -&PRINT medium -&END - -&KIND K - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&KIND H - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q1 -&END - -&CELL - UNIT ANGSTROM - ABC 6.0 6.0 12.0 -&END - -&COORD - K 0.000000 0.000000 0.000000 - K 1.000000 0.000000 3.000000 - K 2.000000 2.000000 5.000000 - K 3.000000 2.000000 8.000000 - H 4.000000 0.000000 11.000000 - H 4.000000 1.000000 11.000000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + CUTOFF 140 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + RS_GRID DISTRIBUTED + &END QS + &SCF + EPS_DIIS 0.1 + EPS_SCF 1.0E-4 + MAX_DIIS 4 + MAX_SCF 3 + MIXING 0.4 + SCF_GUESS atomic + &END SCF + &XC + &XC_FUNCTIONAL Pade + &END XC_FUNCTIONAL + &END XC + &END DFT + &SUBSYS + &CELL + ABC 6.0 6.0 12.0 + UNIT ANGSTROM + &END CELL + &COORD + K 0.000000 0.000000 0.000000 + K 1.000000 0.000000 3.000000 + K 2.000000 2.000000 5.000000 + K 3.000000 2.000000 8.000000 + H 4.000000 0.000000 11.000000 + H 4.000000 1.000000 11.000000 + &END COORD + &KIND K + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &KIND H + BASIS_SET DZVP-GTH-PADE + POTENTIAL GTH-PADE-q1 + &END KIND + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PRINT_LEVEL MEDIUM +&END GLOBAL diff --git a/tests/SE/regtest/H2O-MNDO.inp b/tests/SE/regtest/H2O-MNDO.inp index ab468d5713..7405592f26 100644 --- a/tests/SE/regtest/H2O-MNDO.inp +++ b/tests/SE/regtest/H2O-MNDO.inp @@ -1,28 +1,32 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - IOLEVEL 10 - FFTLIB FFTSG -&END -&QS - METHOD MNDO - CUTOFF 200 - EPS_DEFAULT 1.0E-8 -&END - -&SCF - EPS_SCF 1.0E-5 - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 10.0 10.0 10.0 -&END - -&COORD - O 0.000000 0.000000 -0.065587 - H 0.000000 -0.757136 0.520545 - H 0.000000 0.757136 0.520545 -&END +&FORCE_EVAL + &DFT + &MGRID + CUTOFF 200 + &END MGRID + &QS + EPS_DEFAULT 1.0E-8 + METHOD MNDO + &END QS + &SCF + EPS_SCF 1.0E-5 + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 10.0 10.0 10.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.000000 0.000000 -0.065587 + H 0.000000 -0.757136 0.520545 + H 0.000000 0.757136 0.520545 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + FFTLIB FFTSG + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/SE/regtest/c2h4.inp b/tests/SE/regtest/c2h4.inp index 83222140ea..9f46710fc2 100644 --- a/tests/SE/regtest/c2h4.inp +++ b/tests/SE/regtest/c2h4.inp @@ -1,27 +1,32 @@ -&CP2K - PROGRAM Quickstep - PROJECT C2H4 -&END -&QS - METHOD MNDO -&END - -&SCF - GUESS ATOMIC - MAX_SCF 20 -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - C .00000000 .00000000 .00000000 - C 1.32976650 .00000000 .00000000 - H 1.96696719 .89702095 .00000000 - H 1.96696719 -.89702095 .00000000 - H -.63720069 .89702095 .00000000 - H -.63720069 -.89702095 .00000000 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD MNDO + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + C .00000000 .00000000 .00000000 + C 1.32976650 .00000000 .00000000 + H 1.96696719 .89702095 .00000000 + H 1.96696719 -.89702095 .00000000 + H -.63720069 .89702095 .00000000 + H -.63720069 -.89702095 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT C2H4 +&END GLOBAL diff --git a/tests/SE/regtest/ch2o.inp b/tests/SE/regtest/ch2o.inp index 4cc2a663ef..468074b4d6 100644 --- a/tests/SE/regtest/ch2o.inp +++ b/tests/SE/regtest/ch2o.inp @@ -1,25 +1,30 @@ -&CP2K - PROGRAM Quickstep - PROJECT CH2O - RUN_TYPE GEO_OPT -&END -&QS - METHOD AM1 -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - O 0.051368 0.000000 0.000000 - C 1.278612 0.000000 0.000000 - H 1.870460 0.939607 0.000000 - H 1.870460 -0.939607 0.000000 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + O 0.051368 0.000000 0.000000 + C 1.278612 0.000000 0.000000 + H 1.870460 0.939607 0.000000 + H 1.870460 -0.939607 0.000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT CH2O + RUN_TYPE GEO_OPT +&END GLOBAL diff --git a/tests/SE/regtest/ch4-ot.inp b/tests/SE/regtest/ch4-ot.inp index bb95ba9815..87700c85d2 100644 --- a/tests/SE/regtest/ch4-ot.inp +++ b/tests/SE/regtest/ch4-ot.inp @@ -1,31 +1,34 @@ -&CP2K - PROGRAM Quickstep - PROJECT ch4 -&END -&QS - METHOD PM3 -&END - -&SCF - MAX_SCF 20 - EPS_SCF 1.0E-7 - OT -&END - -&OTSCF - PRECONDITIONER NONE -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD PM3 + &END QS + &SCF + EPS_SCF 1.0E-7 + MAX_SCF 20 + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT ch4 +&END GLOBAL diff --git a/tests/SE/regtest/ch4-restart.inp b/tests/SE/regtest/ch4-restart.inp index a30deb9600..f0beb943e0 100644 --- a/tests/SE/regtest/ch4-restart.inp +++ b/tests/SE/regtest/ch4-restart.inp @@ -1,26 +1,31 @@ -&CP2K - PROGRAM Quickstep - PROJECT ch4 -&END -&QS - METHOD PM3 -&END - -&SCF - GUESS RESTART - MAX_SCF 20 -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD PM3 + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS RESTART + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT ch4 +&END GLOBAL diff --git a/tests/SE/regtest/ch4.inp b/tests/SE/regtest/ch4.inp index fe19ff491f..16c384436e 100644 --- a/tests/SE/regtest/ch4.inp +++ b/tests/SE/regtest/ch4.inp @@ -1,26 +1,31 @@ -&CP2K - PROGRAM Quickstep - PROJECT ch4 -&END -&QS - METHOD PM3 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 20 -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - C .00000000 .00000000 .00000000 - H 1.01578458 .00000000 .00000000 - H -.33859486 .95769088 .00000000 - H -.33859486 -.47884544 .82938463 - H -.33859486 -.47884544 -.82938463 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD PM3 + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + C .00000000 .00000000 .00000000 + H 1.01578458 .00000000 .00000000 + H -.33859486 .95769088 .00000000 + H -.33859486 -.47884544 .82938463 + H -.33859486 -.47884544 -.82938463 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT ch4 +&END GLOBAL diff --git a/tests/SE/regtest/h2o.inp b/tests/SE/regtest/h2o.inp index aa318a17ef..88bf5a17e5 100644 --- a/tests/SE/regtest/h2o.inp +++ b/tests/SE/regtest/h2o.inp @@ -1,24 +1,29 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - RUN_TYPE GEO_OPT -&END -&QS - METHOD AM1 -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL diff --git a/tests/SE/regtest/h2o_lsd-ot.inp b/tests/SE/regtest/h2o_lsd-ot.inp index be22b767f5..6e23c61153 100644 --- a/tests/SE/regtest/h2o_lsd-ot.inp +++ b/tests/SE/regtest/h2o_lsd-ot.inp @@ -1,34 +1,34 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - RUN_TYPE GEO_OPT -&END -&QS - METHOD AM1 - EXTRAPOLATION use_guess -&END - -&DFT - LSD -&END - -&SCF - GUESS ATOMIC - OT -&END - -&OTSCF - PRECONDITIONER NONE -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + &END MGRID + &QS + EXTRAPOLATION use_guess + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &OT ON + PRECONDITIONER NONE + &END OT + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL diff --git a/tests/SE/regtest/h2o_lsd.inp b/tests/SE/regtest/h2o_lsd.inp index 608bb816d4..16a1d4dc1e 100644 --- a/tests/SE/regtest/h2o_lsd.inp +++ b/tests/SE/regtest/h2o_lsd.inp @@ -1,28 +1,30 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - RUN_TYPE GEO_OPT -&END -&QS - METHOD AM1 -&END - -&DFT - LSD -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - O .00000000 .00000000 .00000000 - H 1.05000000 .00000000 .00000000 - H -.26289900 1.01655502 .00000000 -&END +&FORCE_EVAL + &DFT + LSD + &MGRID + &END MGRID + &QS + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + O .00000000 .00000000 .00000000 + H 1.05000000 .00000000 .00000000 + H -.26289900 1.01655502 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL diff --git a/tests/SE/regtest/h2op.inp b/tests/SE/regtest/h2op.inp index ee3d85b900..7cfba3e8ba 100644 --- a/tests/SE/regtest/h2op.inp +++ b/tests/SE/regtest/h2op.inp @@ -1,28 +1,30 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O -&END -&QS - METHOD AM1 -&END - -&DFT - LSD - CHARGE 1 -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - O -.13219527 .00026095 .00000000 - H .91780473 .00026095 .00000000 - H 1.18066235 -.00440322 .00000000 -&END +&FORCE_EVAL + &DFT + CHARGE 1 + LSD + &MGRID + &END MGRID + &QS + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + O -.13219527 .00026095 .00000000 + H .91780473 .00026095 .00000000 + H 1.18066235 -.00440322 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT H2O +&END GLOBAL diff --git a/tests/SE/regtest/hcn.inp b/tests/SE/regtest/hcn.inp index 7eafdf2096..84c4b93914 100644 --- a/tests/SE/regtest/hcn.inp +++ b/tests/SE/regtest/hcn.inp @@ -1,24 +1,29 @@ -&CP2K - PROGRAM Quickstep - PROJECT HCN -&END -&QS - METHOD MNDO -&END - -&SCF - GUESS ATOMIC - MAX_SCF 20 -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - C -1.14407800 .00000000 .00000000 - N .08275600 .00000000 .00000000 - H 1.06132200 .00000000 .00000000 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD MNDO + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + C -1.14407800 .00000000 .00000000 + N .08275600 .00000000 .00000000 + H 1.06132200 .00000000 .00000000 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT HCN +&END GLOBAL diff --git a/tests/SE/regtest/hf.inp b/tests/SE/regtest/hf.inp index 55d420a0cf..12140991ea 100644 --- a/tests/SE/regtest/hf.inp +++ b/tests/SE/regtest/hf.inp @@ -1,27 +1,33 @@ -&CP2K - PROGRAM Quickstep - PROJECT H2O - RUN_TYPE GEO_OPT -&END -&GEOOPT - MAX_ITER 20 -&END - -&QS - METHOD AM1 -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - F .00000000 .00000000 .00000000 - H .40673664 -.11133319 -.90673603 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + METHOD AM1 + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + F .00000000 .00000000 .00000000 + H .40673664 -.11133319 -.90673603 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT H2O + RUN_TYPE GEO_OPT +&END GLOBAL +&MOTION + &GEOOPT + MAX_ITER 20 + &END GEOOPT +&END MOTION diff --git a/tests/SE/regtest/nh4.inp b/tests/SE/regtest/nh4.inp index 7ff0dced2e..2d2cefbe0f 100644 --- a/tests/SE/regtest/nh4.inp +++ b/tests/SE/regtest/nh4.inp @@ -1,31 +1,33 @@ -&CP2K - PROGRAM Quickstep - PROJECT nh4 - RUN_TYPE GEO_OPT -&END -&QS - METHOD MNDO -&END - -&DFT - CHARGE 1 -&END - -&SCF - GUESS ATOMIC - MAX_SCF 20 -&END - -&CELL - UNIT ANGSTROM - ABC 20.0 20.0 20.0 -&END - -&COORD - H -1.01578458 .00000000 .00000000 - N .00000000 .00000000 .00000000 - H .33859487 .95769088 .00000000 - H .33859487 -.47884544 -.82938463 - H .33859487 -.47884544 .82938463 -&END +&FORCE_EVAL + &DFT + CHARGE 1 + &MGRID + &END MGRID + &QS + METHOD MNDO + &END QS + &SCF + MAX_SCF 20 + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 20.0 20.0 20.0 + UNIT ANGSTROM + &END CELL + &COORD + H -1.01578458 .00000000 .00000000 + N .00000000 .00000000 .00000000 + H .33859487 .95769088 .00000000 + H .33859487 -.47884544 -.82938463 + H .33859487 -.47884544 .82938463 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT nh4 + RUN_TYPE GEO_OPT +&END GLOBAL diff --git a/tests/SE/regtest/st.inp b/tests/SE/regtest/st.inp index e5d0507b7a..9b57d7201e 100644 --- a/tests/SE/regtest/st.inp +++ b/tests/SE/regtest/st.inp @@ -1,38 +1,43 @@ -&CP2K - PROGRAM Quickstep - PROJECT ST - RUN_TYPE GEO_OPT -&END -&QS - METHOD MNDO - EPS_DEFAULT 1.E-20 -&END - -&SCF - GUESS ATOMIC -&END - -&CELL - UNIT ANGSTROM - ABC 30.0 30.0 30.0 -&END - -&COORD - C .00000000 .00000000 .00000000 - N 1.37642000 .00000000 .00000000 - N 1.98737272 1.13162901 .00000000 - C 1.23348027 2.28696635 .00006707 - N -.14276973 2.28704585 .00009163 - N -.75370186 1.15523527 .00004764 - O -.51471948 -1.25226324 -.00009551 - O 1.74818974 3.53921208 .00007025 - C -1.92304628 -1.38167327 -.00006141 - H -2.37921736 -.94831519 -.89666631 - H -2.37897217 -.94903653 .89700422 - H -2.04217722 -2.46893609 -.00049319 - C 3.15650139 3.66867773 .00019783 - H 3.61260692 3.23581116 -.89667781 - H 3.61245200 3.23561092 .89705557 - H 3.27563851 4.75595001 .00035950 -&END +&FORCE_EVAL + &DFT + &MGRID + &END MGRID + &QS + EPS_DEFAULT 1.E-20 + METHOD MNDO + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &SUBSYS + &CELL + ABC 30.0 30.0 30.0 + UNIT ANGSTROM + &END CELL + &COORD + C .00000000 .00000000 .00000000 + N 1.37642000 .00000000 .00000000 + N 1.98737272 1.13162901 .00000000 + C 1.23348027 2.28696635 .00006707 + N -.14276973 2.28704585 .00009163 + N -.75370186 1.15523527 .00004764 + O -.51471948 -1.25226324 -.00009551 + O 1.74818974 3.53921208 .00007025 + C -1.92304628 -1.38167327 -.00006141 + H -2.37921736 -.94831519 -.89666631 + H -2.37897217 -.94903653 .89700422 + H -2.04217722 -2.46893609 -.00049319 + C 3.15650139 3.66867773 .00019783 + H 3.61260692 3.23581116 -.89667781 + H 3.61245200 3.23561092 .89705557 + H 3.27563851 4.75595001 .00035950 + &END COORD + &END SUBSYS +&END FORCE_EVAL +&GLOBAL + PROGRAM Quickstep + PROJECT ST + RUN_TYPE GEO_OPT +&END GLOBAL