91 lines
5.2 KiB
YAML
91 lines
5.2 KiB
YAML
---
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lammps_version: 17 Feb 2022
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tags: unstable
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date_generated: Fri Mar 18 22:18:02 2022
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epsilon: 1e-12
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral quadratic
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: quadratic
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dihedral_coeff: ! |
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1 75 80
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2 45 90
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3 25 100
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4 35 110
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5 85 120
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extract: ! |
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k 1
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phi0 1
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natoms: 29
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init_energy: 6216.314347066598
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init_stress: ! |2-
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6.9779660668723466e+01 -3.5532909094858701e+02 2.8554943027986320e+02 -4.9195840209475091e+02 7.3625341259057109e+02 -5.7010808043243844e+02
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init_forces: ! |2
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1 4.2330351198219410e+02 -3.2157263606983582e+02 4.8778446156448956e+02
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2 -2.4731144590894337e+02 1.2770892536477226e+02 -1.2083288138468879e+02
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3 -7.8939273526109889e+02 7.0450732881259448e+00 -5.2024350705025233e+02
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4 1.1820902510544397e+02 -2.2739138675734630e+01 -1.7558731859455980e+02
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5 3.0369134495339995e+02 1.6621679527137749e+02 1.0950010087265598e+02
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6 5.3094552802676981e+02 4.1513822725059362e+02 1.6474930951841779e+02
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7 -2.2028979466774942e+02 -2.3907831487255675e+02 3.9312736084302557e+01
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8 7.8491627811935388e+01 1.9735852288549398e+02 -5.2192413944442262e+02
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9 -2.8367449741415754e+02 -2.8350394814708659e+02 1.3310271596792248e+02
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10 -4.8781250510817031e+01 -1.0212176931805116e+02 8.8424441377470021e+02
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11 2.0944884829071029e+01 2.1822885786540940e+02 -1.3815486499448144e+02
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12 3.8244902894578240e+02 -7.6125709989502195e+02 -5.1943097774583589e+02
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13 5.0397372105344857e+01 1.1584605289021295e+02 2.4314194994820485e+02
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14 -3.2177811487291126e+02 4.4776212748092655e+02 1.5921345393203961e+02
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15 -1.2952882986009081e+02 4.3852043998034915e+01 -1.3251324647326337e+02
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16 6.6046898428214291e+01 -6.3309698641791229e+01 -1.0303796344626588e+02
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17 6.6277446307612905e+01 5.4425979325130847e+01 1.0675757471036833e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 6196.720607358772
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run_stress: ! |2-
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7.0261972144691427e+01 -3.5373405634218659e+02 2.8347208419750029e+02 -4.8865483402926805e+02 7.2876073597774234e+02 -5.6606999011775088e+02
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run_forces: ! |2
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1 4.2048805036280135e+02 -3.2098883336228914e+02 4.8133144294258966e+02
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2 -2.4638508167332805e+02 1.2771427799183493e+02 -1.1845857169474056e+02
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3 -7.8090653128164217e+02 7.7347653120906923e+00 -5.1089110800733431e+02
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4 1.1828653714235912e+02 -2.3836151757910606e+01 -1.7502245420136003e+02
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5 3.0116800952549943e+02 1.6644824943256549e+02 1.0724428776328493e+02
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6 5.2331235440479884e+02 4.1190555250658440e+02 1.6106037061688073e+02
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7 -2.1738257230469571e+02 -2.3702803403246628e+02 3.9820689089564297e+01
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8 7.7945242814964388e+01 1.9436339870992802e+02 -5.1831375505772166e+02
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9 -2.8274735843011172e+02 -2.8181035502307088e+02 1.3037631882953369e+02
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10 -4.9156603181203891e+01 -9.9440732966891247e+01 8.8031773533285389e+02
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11 2.1802748924420044e+01 2.1742855576365230e+02 -1.3687149147206901e+02
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12 3.7798592499807688e+02 -7.6110435443270001e+02 -5.1897593040591187e+02
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13 4.9125595068401822e+01 1.1632903508964128e+02 2.4001894504147648e+02
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14 -3.1754978564411869e+02 4.4690923754437381e+02 1.6101841542472408e+02
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15 -1.2826093316555171e+02 4.3110002165735139e+01 -1.3123185051917795e+02
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16 6.5989015641509909e+01 -6.2103984719981298e+01 -1.0207004280125696e+02
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17 6.6285386797820053e+01 5.4369371778903684e+01 1.0646999118664509e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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