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---
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Mar 18 22:17:47 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor
sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -473.56986462902603
init_coul: 0
init_stress: ! |2-
3.9989504688551500e+02 4.0778136516736993e+02 4.3596322435184845e+02 -2.5242497284339720e+01 1.2811620806363655e+02 2.8644673361821793e+00
init_forces: ! |2
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2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00
3 -2.9221261341045079e-01 -1.2984917885683813e+00 2.2320440844884399e+00
4 -4.7103509354198474e+00 9.2783458784125941e+00 4.3108702582741429e+00
5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00
6 1.8086748683348572e+00 4.6479727629048675e+00 3.0425695895915184e-01
7 -3.0573043543220644e+00 -4.0575899915120281e+00 1.5283788878527900e+00
8 2.7148403621334427e-01 1.3063473238306007e+00 -1.1268098385676173e+00
9 5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
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61 9.6892046530364073e-01 3.6493959386458350e+00 -8.3809793809505195e-01
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63 5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00
64 7.5837965251215369e+00 7.5954689486766096e+00 1.6804021764142011e+01
run_vdwl: -473.66656830602244
run_coul: 0
run_stress: ! |2-
3.9951053758431510e+02 4.0757094669497650e+02 4.3599209936956890e+02 -2.5012844114476398e+01 1.2751742945242590e+02 3.9821818278567118e+00
run_forces: ! |2
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2 -7.6693903913873163e+00 -4.4331479267505980e-01 -5.8319844453604492e+00
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6 1.9121936983089021e+00 4.6485144224151016e+00 3.8302570899366983e-01
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9 4.5475496885290934e-01 -3.0115904820513633e+00 -7.6802788934953448e+00
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64 7.6647749161376320e+00 7.7322248465188412e+00 1.6865884297614787e+01
...
|
