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virial bugfix

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alphataubio
2024-08-02 23:59:03 -04:00
parent 2ef1e9936f
commit 62a2486d95
3 changed files with 152 additions and 113 deletions
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135
unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
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@ -1,82 +1,83 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
lammps_version: 27 Jun 2024
tags: generated
date_generated: Fri Aug 2 23:56:34 2024
epsilon: 2e-14
skip_tests:
prerequisites: ! |
atom full
fix wall/lj93
pre_commands: ! |
boundary p f p
boundary f f f
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
fix test solute wall/lj93 xlo EDGE 10 1 9 xhi EDGE 20 2 8 ylo EDGE 30 3 7 yhi EDGE 40 4 6 zlo EDGE 50 9 1 zhi EDGE 60 8 2
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: -4.108987997282236
run_stress: ! |-
-2.0397146716028331e+01 -2.2856621254611628e+02 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
global_scalar: -40.30685365068726
global_vector: ! |-
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...