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Reduce test output

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This commit is contained in:
Matthias Krack 2023-05-05 12:21:04 +02:00
parent c863a3d272
commit ebc6796736
5 changed files with 107 additions and 109 deletions
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9
tests/HUGE_TESTS_SUPPRESSIONS
View file

@ -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

4
tests/NEB/regtest-4/UO2-2x2x2-CI-NEB-core-shell.inp
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@ -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

40
tests/QMMM/SE/regtest-force-mixing/Lysozyme_small_NVT.inp
View file

@ -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

161
tests/QMMM/SE/regtest/mol.inp
View file

@ -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

2
tests/QS/regtest-gpw-4/basis_none_1.inp
View file

@ -48,7 +48,7 @@
&GLOBAL
PROJECT H2O-NONE
RUN_TYPE MD
PRINT_LEVEL DEBUG
PRINT_LEVEL medium
&END GLOBAL
&MOTION
&MD