From c863a3d272144aa8052283c25e873fe2d571ce8a Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 5 May 2023 10:45:41 +0200 Subject: [PATCH] Reduce test output and update suppression file (#2773) --- tests/HUGE_TESTS_SUPPRESSIONS | 423 ++++++++------------- tests/Pimd/regtest-2/w512_pint_gle.inp | 14 +- tests/Pimd/regtest-2/w512_pint_nose.inp | 14 +- tests/Pimd/regtest-2/w512_pint_pile.inp | 14 +- tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp | 14 +- tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp | 14 +- tests/QS/regtest-kp-3/bn1.inp | 118 +++--- tests/QS/regtest-kp-3/cc1.inp | 135 +++---- tests/QS/regtest-kp-3/cc2.inp | 135 +++---- tests/QS/regtest-kp-3/cc3.inp | 135 +++---- tests/QS/regtest-kp-3/cc4.inp | 135 +++---- 11 files changed, 570 insertions(+), 581 deletions(-) diff --git a/tests/HUGE_TESTS_SUPPRESSIONS b/tests/HUGE_TESTS_SUPPRESSIONS index 5b0f34d627..21ed30e7fa 100644 --- a/tests/HUGE_TESTS_SUPPRESSIONS +++ b/tests/HUGE_TESTS_SUPPRESSIONS @@ -2,272 +2,52 @@ # New entries are highly discouraged because slow tests make all developers wait. -# # Legacy entries. TODO: Please fix. -# -# Test produced 204.05 MiB of output. -Pimd/regtest-1/he32_only.inp - -# Test produced 204.00 MiB of output. -Pimd/regtest-1/water-in-helium-restart.inp - -# Test produced 203.99 MiB of output. -Pimd/regtest-1/water-in-helium.inp - -# Test produced 203.99 MiB of output. -Pimd/regtest-1/water-in-helium-lastforce.inp - -# Test produced 203.83 MiB of output. -Pimd/regtest-2/water-micro-helium.inp - -# Test produced 149.73 MiB of output. -Pimd/regtest-2/water-in-helium-striding.inp - -# Test produced 149.61 MiB of output. -Pimd/regtest-2/he32_only_worm.inp - -# Test produced 149.55 MiB of output. -Pimd/regtest-2/water-in-helium-worm.inp - -# Test produced 136.11 MiB of output. -Pimd/regtest-1/he32_only_restart.inp - -# Test produced 117.66 MiB of output. -QS/regtest-kp-2/cc1.inp - -# Test produced 117.66 MiB of output. -QS/regtest-kp-2/cc2.inp - -# Test produced 113.49 MiB of output. -Pimd/regtest-2/w512_pint_piglet.inp - -# Test produced 99.41 MiB of output. -QS/regtest-kp-2/ccn2.inp - -# Test produced 67.95 MiB of output. -Pimd/regtest-2/he32_only_worm_restart.inp - -# Test produced 25.08 MiB of output. -Pimd/regtest-2/w512_pint_gle.inp - -# Test produced 24.69 MiB of output. -QS/regtest-kp-1/cn_1.inp - -# Test produced 23.90 MiB of output. -QS/regtest-gpw-4/basis_none_1.inp - -# Test produced 21.58 MiB of output. -QS/regtest-kp-1/c_1.inp - -# Test produced 21.58 MiB of output. -QS/regtest-kp-1/c_2.inp - -# Test produced 21.58 MiB of output. -QS/regtest-kp-1/c_5.inp - -# Test produced 21.58 MiB of output. -QS/regtest-kp-1/c_6.inp - -# Test produced 19.69 MiB of output. -Fist/regtest-1-2/deca_ala.inp - -# Test produced 19.54 MiB of output. -Fist/regtest-1-3/deca_ala_include.inp - -# Test produced 18.01 MiB of output. +# Test produced 43.25 MiB of output. QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp -# Test produced 17.95 MiB of output. -QS/regtest-gpw-4/basis_none_2.inp - -# Test produced 15.72 MiB of output. -QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp - -# Test produced 15.52 MiB of output. -xTB/regtest-1/si_kp.inp - -# Test produced 13.62 MiB of output. -Fist/regtest-12/argon_opt_cell.inp - -# Test produced 13.29 MiB of output. +# Test produced 31.72 MiB of output. QMMM/SE/regtest/mol.inp -# Test produced 13.13 MiB of output. -Fist/regtest-3/argon.inp +# Test produced 24.11 MiB of output. +QS/regtest-gpw-4/basis_none_1.inp -# Test produced 12.96 MiB of output. -Fist/regtest-3/cu_eam_3.inp +# Test produced 21.61 MiB of output. +QS/regtest-kp-1/c_5.inp -# Test produced 11.58 MiB of output. -QS/regtest-kp-2/ccn4.inp +# Test produced 19.81 MiB of output. +Fist/regtest-1-2/deca_ala.inp -# Test produced 11.05 MiB of output. -Pimd/regtest-2/w512_pint_pile.inp +# Test produced 19.66 MiB of output. +Fist/regtest-1-3/deca_ala_include.inp -# Test produced 11.05 MiB of output. -Pimd/regtest-2/w512_pint_qtb_fp0.inp +# Test produced 18.13 MiB of output. +QS/regtest-gpw-4/basis_none_2.inp -# Test produced 11.05 MiB of output. -Pimd/regtest-2/w512_pint_qtb_fp1.inp +# Test produced 15.82 MiB of output. +QS/regtest-dm-ls-scf-3/H2O-ewindow-01.inp -# Less than 10 MiB (unsorted) -------------------------------------------------- +# Test produced 15.56 MiB of output. +xTB/regtest-1/si_kp.inp -# Test produced 6.90 MiB of output. -xTB/regtest-3/si_kp.inp +# Test produced 13.79 MiB of output. +Fist/regtest-12/argon_opt_cell.inp -# Test produced 2.83 MiB of output. -xTB/regtest-3/ch2o_dens.inp - -# Test produced 6.90 MiB of output. -xTB/regtest-3/si_print.inp - -# Test produced 5.53 MiB of output. -xTB/regtest-5/ice2.inp - -# Test produced 2.94 MiB of output. -xTB/regtest-5/Ru_geo.inp - -# Test produced 2.15 MiB of output. -Fist/regtest-12/water_massive.inp - -# Test produced 7.48 MiB of output. -Fist/regtest-12/acn-3.inp - -# Test produced 4.08 MiB of output. -Fist/regtest-12/argon_opt_cell_ks.inp - -# Test produced 7.18 MiB of output. -QS/regtest-embed/H2O_H2_pbe_mp2.inp - -# Test produced 7.16 MiB of output. -QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp - -# Test produced 2.55 MiB of output. -QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp - -# Test produced 2.60 MiB of output. -QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp - -# Test produced 2.70 MiB of output. -QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp - -# Test produced 6.07 MiB of output. +# Test produced 13.28 MiB of output. QMMM/SE/regtest-force-mixing/tyrosine_NVT.inp -# Test produced 3.04 MiB of output. -QS/regtest-rtp-3/wfn_mix_loc-1.inp +# Test produced 13.21 MiB of output. +Fist/regtest-3/argon.inp -# Test produced 3.31 MiB of output. -QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp +# Test produced 12.99 MiB of output. +Fist/regtest-3/cu_eam_3.inp -# Test produced 9.92 MiB of output. -QS/regtest-ot/H2O-geo-ot-lumo-all.inp - -# Test produced 4.72 MiB of output. +# Test produced 12.35 MiB of output. QMMM/SE/regtest/mol_sph_cut.inp -# Test produced 3.33 MiB of output. -QS/regtest-ls-rtp/H2O-ls-emd.inp - -# Test produced 4.87 MiB of output. -QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp - -# Test produced 3.08 MiB of output. -QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp - -# Test produced 6.52 MiB of output. -QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp - -# Test produced 2.38 MiB of output. -Fist/regtest-7-1/UO2-4x4x4-autofit.inp - -# Test produced 5.94 MiB of output. -QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp - -# Test produced 9.55 MiB of output. -Pimd/regtest-2/w512_pint_nose.inp - -# Test produced 8.35 MiB of output. -Pimd/regtest-2/w512_pint_qtb_fp1-1.restart - -# Test produced 4.79 MiB of output. -QS/regtest-ot-1/H2O-print.inp - -# Test produced 4.71 MiB of output. -Fist/regtest-5/JAC_gen.inp - -# Test produced 7.48 MiB of output. -Fist/regtest-5/acn-2.inp - -# Test produced 2.03 MiB of output. -QS/regtest-rtp-2/H2-emd_EM.inp - -# Test produced 4.11 MiB of output. -QS/regtest-kp-1/c_dos.inp - -# Test produced 6.98 MiB of output. -QS/regtest-gpw-1/Ne_debug.inp - -# Test produced 3.22 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp - -# Test produced 4.04 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp - -# Test produced 2.25 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp - -# Test produced 2.64 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp - -# Test produced 3.03 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp - -# Test produced 2.60 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp - -# Test produced 2.77 MiB of output. -QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp - -# Test produced 2.83 MiB of output. -Fist/regtest-1-2/multi_frag.inp - -# Test produced 2.83 MiB of output. -Fist/regtest-1-2/multi_frag_check.inp - -# Test produced 3.34 MiB of output. -NEB/regtest-4/NEB-MIXED.inp - -# Test produced 7.84 MiB of output. -Fist/regtest-4/acn.inp - -# Test produced 4.21 MiB of output. -Fist/regtest-2/H2O-32_NPT_res_2.inp - -# Test produced 4.09 MiB of output. -Fist/regtest-2/H2O-ST_debug.inp - -# Test produced 3.59 MiB of output. -QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp - -# Test produced 6.41 MiB of output. -QS/C.inp - -# Test produced 4.83 MiB of output. -QS/regtest-kp-3/cc1.inp - -# Test produced 5.09 MiB of output. -QS/regtest-kp-2/Al_1_4.inp - -# Test produced 2.15 MiB of output. -QS/regtest-pao-2/H2O_pao_rotinv.inp - -# Test produced 2.06 MiB of output. -QS/regtest-gpw-4/H2O-analytic_vee.inp - -# Test produced 8.74 MiB of output. -QMMM/SE/regtest/mol_CSVR_gen1.inp +# Test produced 9.98 MiB of output. +QS/regtest-ot/H2O-geo-ot-lumo-all.inp # Test produced 8.80 MiB of output. QMMM/SE/regtest/mol_CSVR_gen2.inp @@ -275,28 +55,163 @@ QMMM/SE/regtest/mol_CSVR_gen2.inp # Test produced 8.74 MiB of output. QMMM/SE/regtest/mol_CSVR_gen3.inp +# Test produced 8.74 MiB of output. +QMMM/SE/regtest/mol_CSVR_gen1.inp + +# Test produced 7.93 MiB of output. +Fist/regtest-4/acn.inp + +# Test produced 7.61 MiB of output. +Fist/regtest-12/acn-3.inp + +# Test produced 7.60 MiB of output. +Fist/regtest-5/acn-2.inp + +# Test produced 7.24 MiB of output. +QS/regtest-embed/H2O_H2_pbe_mp2.inp + +# Test produced 7.22 MiB of output. +QS/regtest-embed/H2O_H2_pbe_rpa_restart.inp + +# Test produced 7.15 MiB of output. +xTB/regtest-3/si_print.inp + +# Test produced 7.09 MiB of output. +QS/regtest-gpw-1/Ne_debug.inp + +# Test produced 6.93 MiB of output. +xTB/regtest-3/si_kp.inp + +# Test produced 6.61 MiB of output. +QS/regtest-ls-rtp/Ar_mixed_aa_planar-rtp-osc-field.inp + +# Test produced 6.01 MiB of output. +QS/regtest-ps-implicit-1-3/Ar_mixed_aa_planar-osc-field.inp + +# Test produced 5.87 MiB of output. +SE/regtest-2-1/hcl_ot.inp + +# Test produced 5.62 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-8.inp + +# Test produced 5.59 MiB of output. +xTB/regtest-5/ice2.inp + +# Test produced 5.03 MiB of output. +QS/regtest-ot-1/H2O-print.inp + +# Test produced 4.95 MiB of output. +QS/regtest-ls-rtp/H2O-ls-emd-ewindow.inp + +# Test produced 4.91 MiB of output. +Fist/regtest-2/H2O-ST_debug.inp + +# Test produced 4.81 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-cs-7.inp + +# Test produced 4.74 MiB of output. +Fist/regtest-5/JAC_gen.inp + # Test produced 4.55 MiB of output. Fist/regtest-1-4/argon_atprop.inp # Test produced 4.47 MiB of output. SE/regtest-2-1/hcl.inp -# Test produced 5.87 MiB of output. -SE/regtest-2-1/hcl_ot.inp +# Test produced 4.44 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-cs-2.inp + +# Test produced 4.41 MiB of output. +Fist/regtest-2/H2O-32_NPT_res_2.inp # Test produced 4.32 MiB of output. SE/regtest-2-1/hcl_z.inp -# Test produced 2.16 MiB of output. -Fist/regtest-6/JAC_distr.inp +# Test produced 4.16 MiB of output. +Fist/regtest-12/argon_opt_cell_ks.inp -# Test produced 2.05 MiB of output. -Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp +# Test produced 3.79 MiB of output. +Fist/regtest-1-2/multi_frag.inp + +# Test produced 3.73 MiB of output. +QS/C.inp + +# Test produced 3.69 MiB of output. +QS/regtest-dm-ls-scf-3/H2O-dft-ecube.inp + +# Test produced 3.53 MiB of output. +QS/regtest-ls-rtp/H2O-ls-emd-mixing.inp + +# Test produced 3.52 MiB of output. +QS/regtest-tddfpt-lri/h2o_lri02_es_and_gs.inp + +# Test produced 3.44 MiB of output. +Fist/regtest-7-1/UO2-4x4x4-autofit.inp + +# Test produced 3.42 MiB of output. +QS/regtest-ls-rtp/H2O-ls-emd.inp + +# Test produced 3.36 MiB of output. +NEB/regtest-4/NEB-MIXED.inp + +# Test produced 3.31 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-nve-npt-2.inp + +# Test produced 3.36 MiB of output. +NEB/regtest-4/NEB-MIXED.inp + +# Test produced 3.14 MiB of output. +Fist/regtest-1-2/multi_frag_check.inp + +# Test produced 3.10 MiB of output. +QS/regtest-rtp-3/wfn_mix_loc-1.inp + +# Test produced 2.99 MiB of output. +xTB/regtest-5/Ru_geo.inp + +# Test produced 2.91 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-2.inp + +# Test produced 2.86 MiB of output. +xTB/regtest-3/ch2o_dens.inp + +# Test produced 2.85 MiB of output. +QS/regtest-sccs-3/H2O_sccs_td_cd5_geo_opt.inp + +# Test produced 2.75 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-cs-geo_opt-bfgs.inp + +# Test produced 2.74 MiB of output. +QS/regtest-embed/H_H_pbe_pbe0_triplet_grid.inp + +# Test produced 2.64 MiB of output. +QS/regtest-embed/H_H_pbe_pbe0_triplet_restart.inp + +# Test produced 2.60 MiB of output. +QS/regtest-embed/H2_H4_pbe_pbe0_const_pot.inp # Test produced 2.60 MiB of output. Fist/regtest-7-2/UO2-4x4x4-cs-fixd-nvt.inp -# Test produced 2.04 MiB of output. -NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp +# Test produced 2.31 MiB of output. +Fist/regtest-12/water_massive.inp + +# Test produced 2.18 MiB of output. +Pimd/regtest-2/w512_pint_qtb_fp1.inp + +# Test produced 2.16 MiB of output. +Fist/regtest-6/JAC_distr.inp + +# Test produced 2.15 MiB of output. +QS/regtest-pao-2/H2O_pao_rotinv.inp + +# Test produced 2.07 MiB of output. +QS/regtest-rtp-2/H2-emd_EM.inp + +# Test produced 2.06 MiB of output. +QS/regtest-gpw-4/H2O-analytic_vee.inp + +# Test produced 2.05 MiB of output. +Fist/regtest-7-2/UO2-2x2x2-binary_restart-npt-nve-cs-2.inp #EOF diff --git a/tests/Pimd/regtest-2/w512_pint_gle.inp b/tests/Pimd/regtest-2/w512_pint_gle.inp index f0495a46ee..db7991bd6c 100644 --- a/tests/Pimd/regtest-2/w512_pint_gle.inp +++ b/tests/Pimd/regtest-2/w512_pint_gle.inp @@ -32,10 +32,22 @@ CENTROID_SPEED F &END INIT &PRINT - &CENTROID_GYR OFF + &CENTROID_GYR off &END CENTROID_GYR + &CENTROID_POS off + &END CENTROID_POS + &CENTROID_VEL off + &END CENTROID_VEL &END PRINT &END PINT + &PRINT + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD FIST diff --git a/tests/Pimd/regtest-2/w512_pint_nose.inp b/tests/Pimd/regtest-2/w512_pint_nose.inp index 86948d17f7..161e1c211c 100644 --- a/tests/Pimd/regtest-2/w512_pint_nose.inp +++ b/tests/Pimd/regtest-2/w512_pint_nose.inp @@ -26,10 +26,22 @@ CENTROID_SPEED F &END INIT &PRINT - &CENTROID_GYR OFF + &CENTROID_GYR off &END CENTROID_GYR + &CENTROID_POS off + &END CENTROID_POS + &CENTROID_VEL off + &END CENTROID_VEL &END PRINT &END PINT + &PRINT + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD FIST diff --git a/tests/Pimd/regtest-2/w512_pint_pile.inp b/tests/Pimd/regtest-2/w512_pint_pile.inp index b6447ff12b..b3fc4c4436 100644 --- a/tests/Pimd/regtest-2/w512_pint_pile.inp +++ b/tests/Pimd/regtest-2/w512_pint_pile.inp @@ -29,10 +29,22 @@ THERMOSTAT_SEED 12 &END INIT &PRINT - &CENTROID_GYR OFF + &CENTROID_GYR off &END CENTROID_GYR + &CENTROID_POS off + &END CENTROID_POS + &CENTROID_VEL off + &END CENTROID_VEL &END PRINT &END PINT + &PRINT + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD FIST diff --git a/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp b/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp index 4d7963d84a..38ee21b09a 100644 --- a/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp +++ b/tests/Pimd/regtest-2/w512_pint_qtb_fp0.inp @@ -33,10 +33,22 @@ THERMOSTAT_SEED 12 &END INIT &PRINT - &CENTROID_GYR OFF + &CENTROID_GYR off &END CENTROID_GYR + &CENTROID_POS off + &END CENTROID_POS + &CENTROID_VEL off + &END CENTROID_VEL &END PRINT &END PINT + &PRINT + &RESTART off + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD FIST diff --git a/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp b/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp index 386545538d..052d1f743d 100644 --- a/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp +++ b/tests/Pimd/regtest-2/w512_pint_qtb_fp1.inp @@ -33,10 +33,22 @@ THERMOSTAT_SEED 12 &END INIT &PRINT - &CENTROID_GYR OFF + &CENTROID_GYR off &END CENTROID_GYR + &CENTROID_POS off + &END CENTROID_POS + &CENTROID_VEL off + &END CENTROID_VEL &END PRINT &END PINT + &PRINT + &RESTART on + &END RESTART + &RESTART_HISTORY off + &END RESTART_HISTORY + &TRAJECTORY off + &END TRAJECTORY + &END PRINT &END MOTION &FORCE_EVAL METHOD FIST diff --git a/tests/QS/regtest-kp-3/bn1.inp b/tests/QS/regtest-kp-3/bn1.inp index 95271aa453..efa75a45a1 100644 --- a/tests/QS/regtest-kp-3/bn1.inp +++ b/tests/QS/regtest-kp-3/bn1.inp @@ -1,62 +1,64 @@ &FORCE_EVAL - &DFT - &QS - METHOD GPW - &END QS - &KPOINTS - SCHEME MONKHORST-PACK 2 2 1 - &END KPOINTS - &XC - &XC_FUNCTIONAL PBE - &END XC_FUNCTIONAL - &END XC - &SCF - SCF_GUESS ATOMIC - MAX_SCF 1 - &MIXING - METHOD DIRECT_P_MIXING - ALPHA 0.40 - &END - &END SCF - &PRINT - &KS_CSR_WRITE - BINARY .TRUE. - THRESHOLD 1.0E-4 - REAL_SPACE .TRUE. - &END - &END - BASIS_SET_FILE_NAME BASIS_MOLOPT - &END DFT - &SUBSYS - &KIND B - BASIS_SET SZV-MOLOPT-SR-GTH - POTENTIAL GTH-PBE - &END KIND - &KIND N - BASIS_SET SZV-MOLOPT-SR-GTH - POTENTIAL GTH-PBE - &END KIND - &TOPOLOGY - &END - &CELL - ABC 4.3483 5.0209 15.0 - &END CELL - &COORD - SCALED - N 0.0000 0 0 - B 0.3333 0 0 - N 0.5000 0.2500 0 - B 0.8333 0.2500 0 - N 0.0000 0.5000 0 - B 0.3333 0.5000 0 - N 0.5000 0.7500 0 - B 0.8333 0.7500 0 - &END COORD - &END SUBSYS - STRESS_TENSOR ANALYTICAL + &DFT + &QS + METHOD GPW + &END QS + &KPOINTS + SCHEME MONKHORST-PACK 2 2 1 + &END KPOINTS + &XC + &XC_FUNCTIONAL PBE + &END XC_FUNCTIONAL + &END XC + &SCF + MAX_SCF 1 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.40 + METHOD DIRECT_P_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &PRINT + &KS_CSR_WRITE + BINARY .TRUE. + THRESHOLD 1.0E-4 + REAL_SPACE .TRUE. + &END KS_CSR_WRITE + &END PRINT + BASIS_SET_FILE_NAME BASIS_MOLOPT + &END DFT + &SUBSYS + &KIND B + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &KIND N + BASIS_SET SZV-MOLOPT-SR-GTH + POTENTIAL GTH-PBE + &END KIND + &CELL + ABC 4.3483 5.0209 15.0 + &END CELL + &COORD + SCALED + N 0.0000 0 0 + B 0.3333 0 0 + N 0.5000 0.2500 0 + B 0.8333 0.2500 0 + N 0.0000 0.5000 0 + B 0.3333 0.5000 0 + N 0.5000 0.7500 0 + B 0.8333 0.7500 0 + &END COORD + &END SUBSYS + STRESS_TENSOR ANALYTICAL &END FORCE_EVAL &GLOBAL - PROJECT BN - RUN_TYPE energy - PRINT_LEVEL MEDIUM + PROJECT BN + RUN_TYPE energy + PRINT_LEVEL low &END GLOBAL diff --git a/tests/QS/regtest-kp-3/cc1.inp b/tests/QS/regtest-kp-3/cc1.inp index b4a6d317a8..398914e53a 100644 --- a/tests/QS/regtest-kp-3/cc1.inp +++ b/tests/QS/regtest-kp-3/cc1.inp @@ -1,71 +1,74 @@ &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_GUESS - &END QS - &SCF - EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC - MAX_SCF 20 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.50 - &END - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_GUESS + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.e-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + WAVEFUNCTIONS COMPLEX + EPS_GEO 1.e-8 + FULL_GRID ON + VERBOSE F + PARALLEL_GROUP_SIZE 0 + &END KPOINTS + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END - + &GEO_OPT + OPTIMIZER LBFGS + MAX_ITER 2 + &END GEO_OPT +&END MOTION diff --git a/tests/QS/regtest-kp-3/cc2.inp b/tests/QS/regtest-kp-3/cc2.inp index d3c84517f3..5603d89fd1 100644 --- a/tests/QS/regtest-kp-3/cc2.inp +++ b/tests/QS/regtest-kp-3/cc2.inp @@ -1,71 +1,74 @@ &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION LINEAR_P - &END QS - &SCF - EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC - MAX_SCF 20 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.50 - &END - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION LINEAR_P + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.e-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + WAVEFUNCTIONS COMPLEX + EPS_GEO 1.e-8 + FULL_GRID ON + VERBOSE F + PARALLEL_GROUP_SIZE 0 + &END KPOINTS + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END - + &GEO_OPT + OPTIMIZER LBFGS + MAX_ITER 2 + &END GEO_OPT +&END MOTION diff --git a/tests/QS/regtest-kp-3/cc3.inp b/tests/QS/regtest-kp-3/cc3.inp index b39c8878b7..162ac34f88 100644 --- a/tests/QS/regtest-kp-3/cc3.inp +++ b/tests/QS/regtest-kp-3/cc3.inp @@ -1,71 +1,74 @@ &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_P - &END QS - &SCF - EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC - MAX_SCF 20 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.50 - &END - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_P + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + ALPHA 0.50 + METHOD BROYDEN_MIXING + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + WAVEFUNCTIONS COMPLEX + EPS_GEO 1.e-8 + FULL_GRID ON + VERBOSE F + PARALLEL_GROUP_SIZE 0 + &END KPOINTS + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END - + &GEO_OPT + OPTIMIZER LBFGS + MAX_ITER 2 + &END GEO_OPT +&END MOTION diff --git a/tests/QS/regtest-kp-3/cc4.inp b/tests/QS/regtest-kp-3/cc4.inp index 259f7960d2..714edbcb8b 100644 --- a/tests/QS/regtest-kp-3/cc4.inp +++ b/tests/QS/regtest-kp-3/cc4.inp @@ -1,71 +1,74 @@ &FORCE_EVAL - &DFT - BASIS_SET_FILE_NAME GTH_BASIS_SETS - POTENTIAL_FILE_NAME POTENTIAL - &MGRID - CUTOFF 120 - REL_CUTOFF 30 - &END MGRID - &QS - METHOD GPW - EPS_DEFAULT 1.0E-14 - EXTRAPOLATION USE_PREV_RHO_R - &END QS - &SCF - EPS_SCF 1.0E-4 - SCF_GUESS ATOMIC - MAX_SCF 20 - &MIXING - METHOD BROYDEN_MIXING - ALPHA 0.50 - &END - CHOLESKY OFF - EPS_EIGVAL 1.e-5 - &END SCF - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &KPOINTS - SCHEME MONKHORST-PACK 2 2 2 - SYMMETRY ON - WAVEFUNCTIONS COMPLEX - EPS_GEO 1.e-8 - FULL_GRID ON - VERBOSE F - PARALLEL_GROUP_SIZE 0 - &END KPOINTS - &END DFT - &SUBSYS - &CELL - ABC 3.56683 3.56683 3.56683 - &END CELL - &COORD - SCALED - C 0.100000 0.000000 0.000000 - C 0.500000 0.500000 0.000000 - C 0.500000 0.000000 0.500000 - C 0.000000 0.500000 0.500000 - C 0.250000 0.250000 0.250000 - C 0.250000 0.750000 0.750000 - C 0.750000 0.250000 0.750000 - C 0.750000 0.750000 0.250000 - &END COORD - &KIND C - BASIS_SET SZV-GTH - POTENTIAL GTH-PADE-q4 - &END KIND - &END SUBSYS + &DFT + BASIS_SET_FILE_NAME GTH_BASIS_SETS + POTENTIAL_FILE_NAME POTENTIAL + &MGRID + CUTOFF 120 + REL_CUTOFF 30 + &END MGRID + &QS + METHOD GPW + EPS_DEFAULT 1.0E-14 + EXTRAPOLATION USE_PREV_RHO_R + &END QS + &SCF + CHOLESKY OFF + EPS_EIGVAL 1.0E-5 + EPS_SCF 1.0E-4 + MAX_SCF 20 + SCF_GUESS ATOMIC + &MIXING + METHOD BROYDEN_MIXING + ALPHA 0.50 + &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT + &END SCF + &XC + &XC_FUNCTIONAL PADE + &END XC_FUNCTIONAL + &END XC + &KPOINTS + SCHEME MONKHORST-PACK 2 2 2 + SYMMETRY ON + WAVEFUNCTIONS COMPLEX + EPS_GEO 1.e-8 + FULL_GRID ON + VERBOSE F + PARALLEL_GROUP_SIZE 0 + &END KPOINTS + &END DFT + &SUBSYS + &CELL + ABC 3.56683 3.56683 3.56683 + &END CELL + &COORD + SCALED + C 0.100000 0.000000 0.000000 + C 0.500000 0.500000 0.000000 + C 0.500000 0.000000 0.500000 + C 0.000000 0.500000 0.500000 + C 0.250000 0.250000 0.250000 + C 0.250000 0.750000 0.750000 + C 0.750000 0.250000 0.750000 + C 0.750000 0.750000 0.250000 + &END COORD + &KIND C + BASIS_SET SZV-GTH + POTENTIAL GTH-PADE-q4 + &END KIND + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT C - RUN_TYPE GEO_OPT - PRINT_LEVEL LOW + PROJECT C + RUN_TYPE GEO_OPT + PRINT_LEVEL LOW &END GLOBAL &MOTION - &GEO_OPT - OPTIMIZER LBFGS - MAX_ITER 2 - &END -&END - + &GEO_OPT + OPTIMIZER LBFGS + MAX_ITER 2 + &END GEO_OPT +&END MOTION