Files
lammps/unittest/force-styles/tests/atomic-pair-eim.yaml
2021-11-03 10:54:40 -04:00

91 lines
5.6 KiB
YAML

---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
epsilon: 2e-11
prerequisites: ! |
pair eim
pre_commands: ! ""
post_commands: ! |
change_box all x final 0 12 y final 0 12 z final 0 12
input_file: in.metal
pair_style: eim
pair_coeff: ! |
* * Na Li ffield.eim Li Na
extract: ! ""
natoms: 32
init_vdwl: 156.973813987572
init_coul: 0
init_stress: ! |2-
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
init_forces: ! |2
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2 -4.6058350759501634e+00 -1.7696222429563585e-01 1.2835247737947871e+01
3 -1.1101970578199474e+01 1.6991567119823866e+01 -4.2931181929953039e+00
4 9.3349085217471437e+00 -1.2787267197039046e+01 -7.6473646661322343e+00
5 -8.8100786145124399e+00 6.8938393850433055e+00 5.7845676003837783e+00
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28 -8.6900542631052939e+00 4.9817111409224157e+00 2.1532978415328961e+00
29 -9.2375710858498161e-01 9.8618185495357658e+00 -1.1746348549053547e-01
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31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
run_vdwl: 156.543907523153
run_coul: 0
run_stress: ! |2-
3.9785327522503184e+02 3.9895469050745766e+02 4.2324893277634811e+02 1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01
run_forces: ! |2
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2 -4.5981402288021949e+00 -1.8240547079225344e-01 1.2821780779427138e+01
3 -1.1058455694457628e+01 1.6920750764628039e+01 -4.2883307666893185e+00
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5 -8.7717517521930546e+00 6.8708334356754959e+00 5.7661388984023052e+00
6 -1.9723436585046707e+00 -1.4676891696652483e+00 8.3745768534950926e+00
7 -2.1751047816181259e+00 1.0686284055133276e+01 -8.9602611062623279e+00
8 -2.8721942770681776e+00 -1.6737458721292807e+01 -8.1480386494636541e+00
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10 -4.8319622283505490e+00 -1.3639853492797738e+00 -1.3124330569508336e+01
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13 1.5760002345996491e+00 1.9116697062578412e+00 -1.1867001788972432e+01
14 3.3641133388952702e+00 -9.1937759675270669e+00 1.7004771700949902e+01
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32 -1.4949717034591869e+01 -1.0041805971853250e+00 1.4315165071629787e+00
...