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add tests for a bunch of rigid fixes

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This commit is contained in:
Axel Kohlmeyer
2020-08-20 10:10:25 -04:00
parent 0f11532162
commit e72ea35c40
12 changed files with 933 additions and 0 deletions
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79
unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:36:31 202
epsilon: 5e-12
prerequisites: ! |
atom full
fix rigid
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
variable t_target delete
fix test solvent rigid molecule
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200116134791799e+01 -2.6907707565986644e+01 -6.0080860422294684e+00 -2.5620423972101577e+01 -1.3450224059984462e+01 -1.4947288487000847e+00
global_scalar: 18.3405601674143
run_pos: ! |2
1 -2.7993683669226854e-01 2.4726588069312836e+00 -1.7200860244148508e-01
2 3.0197083955402171e-01 2.9515239068888608e+00 -8.5689735572907555e-01
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run_vel: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_nph.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 10:02:05 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nph
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/nph molecule iso 1.0 1.0 100.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
4.3578059170174832e+01 1.7275105168494740e+01 6.7372361278298868e+01 5.1985075051780690e+01 -2.0990677390560389e+01 -7.5321398094463152e+00
global_scalar: 29.0236364415722
run_pos: ! |2
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2 6.4798884173359994e-02 3.5870486860061543e+00 -9.1146271255437306e-01
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19 1.6572750518209620e+00 3.2770314238218798e+00 -4.8886441786647481e+00
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29 -1.8739632618342412e+00 -4.2877858778717988e+00 2.8450749793922530e+00
run_vel: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 10:08:29 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nph/small
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/nph/small molecule aniso 1.0 1.0 100.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
2.7340318969496678e+01 4.7963870140135469e+00 6.8884396850629400e+01 2.9853310008504316e+01 -1.0857139901179401e+01 -5.1889756547613537e+00
global_scalar: 9.77678786322453
run_pos: ! |2
1 -5.1121862036607624e-01 2.8134872171085981e+00 -4.8993015395440764e-02
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3 -9.8023793775382462e-01 1.4277788160413873e+00 -6.3283768722999412e-01
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29 -1.6779316575994772e+00 -4.0348635219032660e+00 3.1144975929061580e+00
run_vel: ! |2
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24 7.5594375538132891e-04 -8.1321044009404451e-04 3.9340911288127442e-04
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26 -1.4806168648241629e-03 3.7766934332214119e-04 2.1280924227254782e-03
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

77
unittest/force-styles/tests/fix-timestep-rigid_npt.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:48:20 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/npt
pre_commands: ! ""
post_commands: ! |
fix test all rigid/npt group 2 solute solvent aniso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
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run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 10:08:15 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/npt/small
pre_commands: ! ""
post_commands: ! |
fix test solvent rigid/npt/small molecule iso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
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global_scalar: 77.7898343033466
run_pos: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:29:53 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nve
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test all rigid/nve group 2 solute solvent
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.4245356938010630e+03 -1.4496493316651863e+03 -3.6144360982531375e+03 8.4840626794791422e+02 2.0318336802435149e+02 -6.0622397695991776e+02
global_scalar: 15.7115214231781
run_pos: ! |2
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run_vel: ! |2
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

78
unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:29:53 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nve
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/nve molecule
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200114783104425e+01 -2.6907707681632978e+01 -6.0080872466970643e+00 -2.5620425754068116e+01 -1.3450222537284642e+01 -1.4947348675137455e+00
global_scalar: 18.3405601681427
run_pos: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:29:53 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nve
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solute rigid/nve single
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.3754817467882001e+03 -1.4228425246443051e+03 -3.6087196200592211e+03 8.7407043142561224e+02 2.1665316510417915e+02 -6.0480791467760923e+02
global_scalar: 4.53142303857025
run_pos: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml Normal file
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@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:37:07 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nve/small
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/nve/small molecule
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-4.9200114783104425e+01 -2.6907707681632978e+01 -6.0080872466970643e+00 -2.5620425754068116e+01 -1.3450222537284642e+01 -1.4947348675137455e+00
global_scalar: 0.500731871980239
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:48:20 202
epsilon: 5e-13
prerequisites: ! |
atom full
fix rigid/nvt
pre_commands: ! ""
post_commands: ! |
fix test solute rigid/nvt single temp 50.0 ${t_target} 1.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.3123962047751329e+03 -1.3675423591737690e+03 -3.5468492999580276e+03 7.8271738572462300e+02 2.6480486115425720e+02 -7.6950536863901277e+02
global_scalar: 68.0865964742217
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 10:08:25 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/nvt/small
pre_commands: ! ""
post_commands: ! |
fix test solvent rigid/nvt/small molecule temp 50.0 ${t_target} 1.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
-1.4827261120559041e+02 -1.8411194247813761e+01 -1.0752762861073667e+02 -2.1814511473385389e+02 1.7027764309482512e+02 2.1058942295369583e+01
global_scalar: 0.953260955609303
run_pos: ! |2
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...

78
unittest/force-styles/tests/fix-timestep-rigid_small.yaml Normal file
View File

@ -0,0 +1,78 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 09:37:07 202
epsilon: 2.5e-13
prerequisites: ! |
atom full
fix rigid/small
pre_commands: ! ""
post_commands: ! |
variable t_target delete
fix test solvent rigid/small molecule
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |-
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global_scalar: 18.3405601674144
run_pos: ! |2
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...