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add a first set of tests for timestepping fixes

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This commit is contained in:
Axel Kohlmeyer
2020-08-08 22:54:58 -04:00
parent faac18ffd2
commit 511944d9bd
8 changed files with 611 additions and 0 deletions
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76
unittest/force-styles/tests/fix-timestep-nph.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:49:00 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix npt
pre_commands: ! ""
post_commands: ! |
fix move solute nph aniso 1.0 1.0 100.0 ptemp 100.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -3.3823788788964571e-01 2.5923184268725246e+00 -1.3326165453435834e-01
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run_vel: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-npt_aniso.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:45:33 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix npt
pre_commands: ! ""
post_commands: ! |
fix move solute npt temp 100.0 100.0 1.0 aniso 1.0 1.0 100.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-npt_iso.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:43:00 202
epsilon: 2e-13
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix npt
pre_commands: ! ""
post_commands: ! |
fix move solute npt temp 100.0 100.0 1.0 iso 1.0 1.0 100.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -3.7094593720432023e-01 2.6302283909719417e+00 -1.4694442439367705e-01
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run_vel: ! |2
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
...

77
unittest/force-styles/tests/fix-timestep-npt_tri.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:47:04 202
epsilon: 5e-12
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix npt
pre_commands: ! ""
post_commands: ! |
change_box all triclinic
fix move solute npt temp 100.0 100.0 1.0 tri 1.0 1.0 100.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -6.0733507575023804e-01 2.6998452647745372e+00 -1.3462682443607576e-01
2 -1.2623036068472260e-02 3.1821199819816561e+00 -8.7638543956682113e-01
3 -1.0194781413018150e+00 1.3992686459259529e+00 -6.2838144293555231e-01
4 -1.9353673151282171e+00 1.6493568343041032e+00 -1.3077253460074338e+00
5 -1.2275613781460679e+00 1.0957956716624286e+00 4.8272577671981587e-01
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...

76
unittest/force-styles/tests/fix-timestep-nve.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:25:04 202
epsilon: 1e-14
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix nve
pre_commands: ! ""
post_commands: ! |
fix move solute nve
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-nvt.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:24:46 202
epsilon: 5e-14
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix nvt
pre_commands: ! ""
post_commands: ! |
fix move solute nvt temp 100.0 100.0 1.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-setforce-const.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:51:03 202
epsilon: 1e-14
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix setforce
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix foce solute setforce 0.0 NULL 0.1
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml Normal file
View File

@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Sat Aug 8 22:26:58 202
epsilon: 1e-14
prerequisites: ! |
atom full
pair lj/cut
bond harmonic
angle harmonic
fix temp/berendsen
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix temp solute temp/berendsen 100 100 1.0
input_file: in.fourmol
natoms: 29
run_pos: ! |2
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run_vel: ! |2
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...