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add more tests for fixes

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This commit is contained in:
Axel Kohlmeyer
2020-08-20 15:32:47 -04:00
parent 92622d9079
commit 56d00e115d
11 changed files with 834 additions and 0 deletions
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75
unittest/force-styles/tests/fix-timestep-heat.yaml Normal file
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---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 11:33:32 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix heat
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute heat 1 1.0
input_file: in.fourmol
natoms: 29
global_scalar: 1.00047909696244
run_pos: ! |2
1 -2.7039206272739091e-01 2.4913335723666430e+00 -1.6693130167273956e-01
2 3.1013122348985955e-01 2.9613751388101677e+00 -8.5458433717516069e-01
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4 -1.5818653515172245e+00 1.4836722558052056e+00 -1.2539731099220819e+00
5 -9.0729659290218656e-01 9.2648050250326452e-01 3.9952878672981496e-01
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7 3.4143399505176802e-01 -2.2736869207935453e-02 -2.5296136041918276e+00
8 1.1744122456722497e+00 -4.8867344020507308e-01 -6.3760786971274219e-01
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11 1.7877609794397626e+00 -1.9922437677571538e+00 -1.8891394482979471e+00
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...

76
unittest/force-styles/tests/fix-timestep-heat_region.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 11:33:32 202
epsilon: 2e-13
prerequisites: ! |
atom full
fix heat
pre_commands: ! ""
post_commands: ! |
region half block 0 EDGE EDGE EDGE EDGE EDGE
fix move all nve
fix test solute heat 1 1.0 region half
input_file: in.fourmol
natoms: 29
global_scalar: 1.00050043255327
run_pos: ! |2
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run_vel: ! |2
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...

75
unittest/force-styles/tests/fix-timestep-oneway.yaml Normal file
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@ -0,0 +1,75 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 11:37:30 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix oneway
pre_commands: ! ""
post_commands: ! |
region half block 0 EDGE EDGE EDGE EDGE EDGE
fix move all nve
fix test solute oneway 2 half -y
input_file: in.fourmol
natoms: 29
run_pos: ! |2
1 -2.7047618095392179e-01 2.4911469189358306e+00 -1.6692401228425208e-01
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run_vel: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-smd_couple.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:09:24 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix smd
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute smd cvel 10.0 0.1 couple solvent 10.0 1.0 1.0 1.0 2.0
input_file: in.fourmol
natoms: 29
global_vector: ! |-
7 -72.83531855892923 -0.196791262041319 -14.912414089985008 -73.61374596861104 10.22450493836208 2.1932886239044738 -20.095737519339888
run_pos: ! |2
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...

76
unittest/force-styles/tests/fix-timestep-smd_tether.yaml Normal file
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@ -0,0 +1,76 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:09:24 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix smd
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute smd cfor 5.0 tether 2.0 -1.0 -1.0 0.1
input_file: in.fourmol
natoms: 29
global_vector: ! |-
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...

77
unittest/force-styles/tests/fix-timestep-spring_chunk.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 14:12:59 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix spring/chunk
pre_commands: ! ""
post_commands: ! |
compute mol all chunk/atom molecule
compute com all com/chunk mol
fix move all nve
fix test solute spring/chunk 10.0 mol com
input_file: in.fourmol
natoms: 29
global_scalar: 0.00150643062337391
run_pos: ! |2
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...

77
unittest/force-styles/tests/fix-timestep-spring_couple.yaml Normal file
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@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 12:11:24 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix spring
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute spring couple solvent 10.0 1.0 1.0 1.0 2.0
input_file: in.fourmol
natoms: 29
global_scalar: 0.0745600021880662
global_vector: ! |-
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...

75
unittest/force-styles/tests/fix-timestep-spring_rg.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 15:28:29 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix spring/rg
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute spring/rg 10.0 NULL
input_file: in.fourmol
natoms: 29
global_scalar: 2.28284405113276
run_pos: ! |2
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...

75
unittest/force-styles/tests/fix-timestep-spring_self.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 13:49:05 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix spring/self
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute spring/self 10.0 xyz
input_file: in.fourmol
natoms: 29
global_scalar: 0.126237053707504
run_pos: ! |2
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...

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

@ -0,0 +1,77 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 12:11:25 202
epsilon: 2e-14
prerequisites: ! |
atom full
fix spring
pre_commands: ! ""
post_commands: ! |
fix move all nve
fix test solute spring tether 10.0 2.4 -1.0 -1.0 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 9.11717430556703
global_vector: ! |-
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...

75
unittest/force-styles/tests/fix-timestep-temp_rescale.yaml Normal file
View File

@ -0,0 +1,75 @@
---
lammps_version: 21 Jul 2020
date_generated: Thu Aug 20 12:17:59 202
epsilon: 1e-14
prerequisites: ! |
atom full
fix temp/rescale
pre_commands: ! ""
post_commands: ! |
fix all solute nve
fix test solute temp/rescale 1 50.0 ${t_target} 20.0 1.0
input_file: in.fourmol
natoms: 29
global_scalar: 111.985962801373
run_pos: ! |2
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...