forked from lijiext/lammps
add test for fix restrain
This commit is contained in:
Axel Kohlmeyer
parent
8f5e8300ea
commit
47a44732e7
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@ -0,0 +1,77 @@
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---
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lammps_version: 21 Aug 2020
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date_generated: Sun Aug 23 15:29:32 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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fix restrain
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute restrain bond 2 4 100 150 2.4 2.4 angle 17 16 9 50.0 50.0 90.0 dihedral 3 8 16 17 50.0 40.0 -20.0 mult 2 lbound 11 14 100 100 2.0 2.5
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input_file: in.fourmol
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natoms: 29
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global_scalar: 114.558406487374
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global_vector: ! |-
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3 0.15090319643872077 29.7021302625337 0.0
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run_pos: ! |2
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2 3.0937052624736794e-01 2.9607167765013171e+00 -8.5481885843536709e-01
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3 -7.0586490472806618e-01 1.2286167123595255e+00 -6.2924142051419196e-01
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4 -1.5811834363453343e+00 1.4842649682955054e+00 -1.2537517111646233e+00
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29 -1.3126000191312155e+00 -3.5962518039512497e+00 2.2746342468749279e+00
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run_vel: ! |2
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29 6.4110632411710838e-04 3.1273432646939294e-03 3.7253671132179739e-03
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...
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