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add tests for a few more wall fixes

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This commit is contained in:
Axel Kohlmeyer
2020-08-20 15:42:00 -04:00
parent 56d00e115d
commit 5306b39251
4 changed files with 324 additions and 0 deletions
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81
unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:39:07 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix wall/lj1043
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/lj1043 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -2.6193298572154652e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -21.0862098649006
global_vector: ! |-
2 0.0 -57.92496787419014
run_pos: ! |2
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run_vel: ! |2
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29 6.4110631505239705e-04 3.1273432706974765e-03 3.7253671111164882e-03
...

81
unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml Normal file
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@ -0,0 +1,81 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:37:32 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix wall/lj126
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/lj126 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -3.4585143439781433e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -2.5475438051924
global_vector: ! |-
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run_pos: ! |2
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run_vel: ! |2
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...

81
unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml Normal file
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@ -0,0 +1,81 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:36:00 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix wall/lj93
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/lj93 ylo EDGE 100.0 2.0 5.0 yhi EDGE 100.0 2.0 5.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -5.0602303343219951e+01 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -4.10898799728224
global_vector: ! |-
2 0.0 -11.164431050504302
run_pos: ! |2
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run_vel: ! |2
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29 6.4110631528576235e-04 3.1273432717073631e-03 3.7253671106756703e-03
...

81
unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml Normal file
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@ -0,0 +1,81 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:41:18 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix wall/morse
pre_commands: ! |
boundary p f p
post_commands: ! |
fix move all nve
fix test solute wall/morse ylo EDGE 6000.0 0.3 1.1 5.0 yhi EDGE 6000.0 0.3 1.1 5.0
fix_modify test virial yes
input_file: in.fourmol
natoms: 29
run_stress: ! |2-
0.0000000000000000e+00 -1.6447328969000660e+03 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -715.415406257395
global_vector: ! |-
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...