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add tests for addforce and aveforce fixes

This commit is contained in:
Axel Kohlmeyer 2020-08-11 21:00:16 -04:00
parent 99604a6155
commit 5050538d59
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GPG Key ID: D9B44E93BF0C375A
4 changed files with 316 additions and 0 deletions
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77
unittest/force-styles/tests/fix-timestep-addforce-const.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:56:35 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix addforce
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute addforce 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 1.48901835738129
global_vector: ! |-
3 0.030822392996626036 0.026014193882019754 -0.017708991389909556
run_pos: ! |2
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...

82
unittest/force-styles/tests/fix-timestep-addforce-variable.yaml Normal file
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@ -0,0 +1,82 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:56:35 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix addforce
pre_commands: ! ""
post_commands: ! |
fix init all store/state 0 x y z
variable xforce delete
variable xforce atom f_init[1]
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute addforce v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: -66.6128081721324
global_vector: ! |-
3 0.030822805860552194 0.026012717110660333 -0.017710664092739137
run_pos: ! |2
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run_vel: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-aveforce-const.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:59:48 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix aveforce
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute aveforce 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0.030693239277496787 0.026836713504508225 -0.017872771454378267
run_pos: ! |2
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run_vel: ! |2
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...

81
unittest/force-styles/tests/fix-timestep-aveforce-variable.yaml Normal file
View File

@ -0,0 +1,81 @@
---
lammps_version: 21 Jul 2020
date_generated: Tue Aug 11 20:59:48 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix aveforce
pre_commands: ! ""
post_commands: ! |
fix init all store/state 0 x y z
variable xforce delete
# variable xforce atom f_init[1]
variable zforce delete
variable zforce equal 0.1*step/10.0
fix move all nve
fix test solute aveforce 0.0 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0.030693295891580874 0.026836837377516076 -0.017872935896505737
run_pos: ! |2
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...