Merge pull request #3582 from athomps/sllod_variants
Implement sllod variants
This commit is contained in:
Axel Kohlmeyer
82
unittest/force-styles/tests/fix-timestep-nvt-psllod.yaml
Normal file
82
unittest/force-styles/tests/fix-timestep-nvt-psllod.yaml
Normal file
@ -0,0 +1,82 @@
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---
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lammps_version: 22 Dec 2022
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date_generated: Tue Jan 3 17:19:09 2023
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epsilon: 5e-12
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skip_tests:
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prerequisites: ! |
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atom full
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fix nvt/sllod
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pre_commands: ! ""
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post_commands: ! |
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change_box all triclinic
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variable gamma index 0.05
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variable vx atom y*${gamma}
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if $(step)==0 then "velocity all set v_vx NULL NULL sum yes"
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fix all all deform 2 xy erate ${gamma} remap v
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fix test all nvt/sllod temp 50.0 ${t_target} 1.0 psllod yes
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input_file: in.fourmol
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natoms: 29
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global_scalar: 2854867.1697558644
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global_vector: ! |-
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12 1167.0668964303359 582.8541838571305 19481.306509850383 2835385.863246014 0 0 0 0 0 0 0 0
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run_pos: ! |2
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1 7.3766923105571358e-01 2.4745425115631381e+00 -1.7150321559212145e-01
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2 1.3664612528682669e+00 2.9513079914030929e+00 -8.5728427260886253e-01
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29 -9.0154250196648267e-01 -3.5993683848967324e+00 2.2680257402204091e+00
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run_vel: ! |2
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1 5.0836177409811223e-01 3.1370612048802763e-35 5.6842516004313395e-36
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8 3.6044445720876200e-01 7.4601232742643210e-36 1.8489721871948319e-34
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26 5.8525406175525085e-01 -9.9308682506483793e-36 -1.8201170311975618e-36
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28 1.8362680298442527e-01 1.5809202035279489e-35 -2.2926494732590911e-35
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29 2.0467857431672881e-01 -1.3393001700153206e-35 -3.6636010064204463e-36
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...
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82
unittest/force-styles/tests/fix-timestep-nvt-sllod.yaml
Normal file
82
unittest/force-styles/tests/fix-timestep-nvt-sllod.yaml
Normal file
@ -0,0 +1,82 @@
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---
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lammps_version: 22 Dec 2022
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date_generated: Tue Jan 3 17:19:09 2023
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epsilon: 5e-12
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skip_tests:
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prerequisites: ! |
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atom full
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fix nvt/sllod
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pre_commands: ! ""
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post_commands: ! |
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change_box all triclinic
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variable gamma index 0.05
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variable vx atom y*${gamma}
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if $(step)==0 then "velocity all set v_vx NULL NULL sum yes"
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fix all all deform 2 xy erate ${gamma} remap v
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fix test all nvt/sllod temp 50.0 ${t_target} 1.0 psllod no
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input_file: in.fourmol
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natoms: 29
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global_scalar: 2854867.1697558644
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global_vector: ! |-
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12 1167.0668964303359 582.8541838571305 19481.306509850383 2835385.863246014 0 0 0 0 0 0 0 0
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run_pos: ! |2
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1 7.3766923105571358e-01 2.4745425115631381e+00 -1.7150321559212145e-01
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2 1.3664612528682669e+00 2.9513079914030929e+00 -8.5728427260886253e-01
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29 -9.0154250196648267e-01 -3.5993683848967324e+00 2.2680257402204091e+00
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run_vel: ! |2
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1 5.0836177409811223e-01 3.1370612048802763e-35 5.6842516004313395e-36
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28 1.8362680298442527e-01 1.5809202035279489e-35 -2.2926494732590911e-35
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29 2.0467857431672881e-01 -1.3393001700153206e-35 -3.6636010064204463e-36
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...
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