From ebc67967367c11f730ebba34389caa71a667b5a0 Mon Sep 17 00:00:00 2001 From: Matthias Krack Date: Fri, 5 May 2023 12:21:04 +0200 Subject: [PATCH] Reduce test output --- tests/HUGE_TESTS_SUPPRESSIONS | 9 - .../regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp | 4 +- .../Lysozyme_small_NVT.inp | 40 +++-- tests/QMMM/SE/regtest/mol.inp | 161 +++++++++--------- tests/QS/regtest-gpw-4/basis_none_1.inp | 2 +- 5 files changed, 107 insertions(+), 109 deletions(-) diff --git a/tests/HUGE_TESTS_SUPPRESSIONS b/tests/HUGE_TESTS_SUPPRESSIONS index 21ed30e7fa..0ee4409899 100644 --- a/tests/HUGE_TESTS_SUPPRESSIONS +++ b/tests/HUGE_TESTS_SUPPRESSIONS @@ -4,15 +4,6 @@ # Legacy entries. TODO: Please fix. -# Test produced 43.25 MiB of output. -QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp - -# Test produced 31.72 MiB of output. -QMMM/SE/regtest/mol.inp - -# Test produced 24.11 MiB of output. -QS/regtest-gpw-4/basis_none_1.inp - # Test produced 21.61 MiB of output. QS/regtest-kp-1/c_5.inp diff --git a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp index 527e419fd4..f251ab800d 100644 --- a/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp +++ b/tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp @@ -251,7 +251,7 @@ MD 1 &END EACH &END CELL - &RESTART + &RESTART OFF ADD_LAST NUMERIC BACKUP_COPIES 0 &EACH @@ -265,7 +265,7 @@ MD 1 &END EACH &END STRESS - &TRAJECTORY + &TRAJECTORY OFF &EACH MD 1 &END EACH diff --git a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp index 54233beb1d..e6bbbd9a5d 100644 --- a/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp +++ b/tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp @@ -22,8 +22,12 @@ SCF_GUESS ATOMIC EPS_SCF 1.0E-7 &MIXING - ALPHA 0.1 + ALPHA 0.1 &END MIXING + &PRINT + &RESTART off + &END RESTART + &END PRINT &END SCF @ENDIF @@ -359,7 +363,7 @@ COORD_FILE_NAME ../sample_rst/Lysozyme_small.rst CONNECTIVITY AMBER CONN_FILE_NAME ../sample_top/Lysozyme_small.top - &DUMP_PDB + &DUMP_PDB off &END DUMP_PDB &END TOPOLOGY #USER: BASIS_SET - double zeta in valence + polarization (DZVP) @@ -409,27 +413,29 @@ &MOTION &PRINT - &TRAJECTORY - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 - &END TRAJECTORY - &FORCES - FORMAT XYZ - &EACH - MD 1 - &END EACH - COMMON_ITERATION_LEVELS 0 - &END FORCES - &FORCE_MIXING_LABELS + &FORCES off + COMMON_ITERATION_LEVELS 0 FORMAT XYZ &EACH MD 1 &END EACH + &END FORCES + &FORCE_MIXING_LABELS off COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH &END FORCE_MIXING_LABELS + &RESTART off + &END RESTART + &TRAJECTORY off + COMMON_ITERATION_LEVELS 0 + FORMAT XYZ + &EACH + MD 1 + &END EACH + &END TRAJECTORY &END PRINT &MD diff --git a/tests/QMMM/SE/regtest/mol.inp b/tests/QMMM/SE/regtest/mol.inp index 02b3d30c39..a5a0472042 100644 --- a/tests/QMMM/SE/regtest/mol.inp +++ b/tests/QMMM/SE/regtest/mol.inp @@ -1,87 +1,88 @@ &FORCE_EVAL - METHOD QMMM - &DFT - &QS - METHOD AM1 - &SE - &END SE - &END QS - &SCF - SCF_GUESS ATOMIC - &END SCF - &END DFT - &MM - &FORCEFIELD - parm_file_name ../sample_pot/mol.pot - parmtype CHM - &SPLINE - EMAX_SPLINE 100.0 - &END - &END FORCEFIELD - &POISSON - &EWALD - EWALD_TYPE spme - GMAX 25 25 25 - ALPHA .44 - NS_MAX 50 - &END EWALD - &END POISSON - &END MM - &QMMM - &CELL - ABC 10.0 10.0 10.0 - &END CELL - ECOUPL NONE - &QM_KIND C - MM_INDEX 33 31 29 27 25 24 - &END QM_KIND - &QM_KIND H - MM_INDEX 34 32 30 28 26 - &END QM_KIND - &LINK - ALPHA 1.50 - FIST_SCALE_FACTOR 0.0 - LINK_TYPE IMOMM - MM_INDEX 21 - QM_INDEX 24 - &END LINK - &END - &SUBSYS - &CELL - ABC 44.6753930 50.3729150 41.3744810 - &END CELL - &TOPOLOGY - COORD_FILE_NAME ../sample_pdb/mol.pdb - COORDINATE pdb - CONNECTIVITY PSF - CONN_FILE_NAME ../sample_psf/mol.psf - &END TOPOLOGY - &END SUBSYS + METHOD QMMM + &DFT + &QS + METHOD AM1 + &SE + &END SE + &END QS + &SCF + SCF_GUESS ATOMIC + &END SCF + &END DFT + &MM + &FORCEFIELD + parm_file_name ../sample_pot/mol.pot + parmtype CHM + &SPLINE + EMAX_SPLINE 100.0 + &END + &END FORCEFIELD + &POISSON + &EWALD + EWALD_TYPE spme + GMAX 25 25 25 + ALPHA .44 + NS_MAX 50 + &END EWALD + &END POISSON + &END MM + &QMMM + &CELL + ABC 10.0 10.0 10.0 + &END CELL + ECOUPL NONE + &QM_KIND C + MM_INDEX 33 31 29 27 25 24 + &END QM_KIND + &QM_KIND H + MM_INDEX 34 32 30 28 26 + &END QM_KIND + &LINK + ALPHA 1.50 + FIST_SCALE_FACTOR 0.0 + LINK_TYPE IMOMM + MM_INDEX 21 + QM_INDEX 24 + &END LINK + &END + &SUBSYS + &CELL + ABC 44.6753930 50.3729150 41.3744810 + &END CELL + &TOPOLOGY + COORD_FILE_NAME ../sample_pdb/mol.pdb + COORDINATE pdb + CONNECTIVITY PSF + CONN_FILE_NAME ../sample_psf/mol.psf + &END TOPOLOGY + &END SUBSYS &END FORCE_EVAL &GLOBAL - PROJECT mol - RUN_TYPE MD + PROJECT mol + RUN_TYPE MD + PRINT_LEVEL low &END GLOBAL &MOTION - &CONSTRAINT - &G3X3 - DISTANCES 1.8897268 1.8897268 3.0859239 - MOLNAME WAT - ATOMS 1 2 3 - &END G3X3 - &END CONSTRAINT - &MD - ENSEMBLE NVE - STEPS 30 - TIMESTEP 1.0 - TEMPERATURE 300.0 - &END MD - &PRINT - &RESTART OFF - &END - &TRAJECTORY - &END - &VELOCITIES OFF - &END + &CONSTRAINT + &G3X3 + DISTANCES 1.8897268 1.8897268 3.0859239 + MOLNAME WAT + ATOMS 1 2 3 + &END G3X3 + &END CONSTRAINT + &MD + ENSEMBLE NVE + STEPS 30 + TIMESTEP 1.0 + TEMPERATURE 300.0 + &END MD + &PRINT + &RESTART off &END + &TRAJECTORY off + &END + &VELOCITIES off + &END + &END &END MOTION diff --git a/tests/QS/regtest-gpw-4/basis_none_1.inp b/tests/QS/regtest-gpw-4/basis_none_1.inp index 6c51896a40..6129bab50e 100644 --- a/tests/QS/regtest-gpw-4/basis_none_1.inp +++ b/tests/QS/regtest-gpw-4/basis_none_1.inp @@ -48,7 +48,7 @@ &GLOBAL PROJECT H2O-NONE RUN_TYPE MD - PRINT_LEVEL DEBUG + PRINT_LEVEL medium &END GLOBAL &MOTION &MD