87 lines
5.3 KiB
YAML
87 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 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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angle charmm
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: charmm
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angle_coeff: ! |
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1 33.5 110.1 22.5 2.179
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2 46.1 111.3 0.0 0.000
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3 40.0 120.0 35.0 2.410
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4 33.0 108.5 30.0 2.163
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equilibrium: 4 1.9216075064457567 1.9425514574696887 2.0943951023931953 1.8936822384138476
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extract: ! ""
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natoms: 29
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init_energy: 85.42486388459771
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init_stress: ! |2-
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1.8143089201050884e+02 -4.4008327668528047e+00 1.1809359848490450e+02 1.3470039754098283e+02 9.3127587748087336e+01 2.3868960580224417e+01
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init_forces: ! |2
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1 3.8386618977092809e+01 9.2563644890222072e+00 -2.2416069655629496e+01
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2 4.8047222128896561e+00 5.8908874219218834e+00 -3.6078250436995782e+00
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3 2.6714408920784418e+00 -2.3742017076909150e-02 2.1100086635874433e+01
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4 -1.9280446193919854e+01 -1.0907565986617049e+01 -2.0121340659982323e+01
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5 -1.8343508172093753e+01 -4.1071023429215998e+01 1.6108594011594683e+01
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6 2.1238309901668035e+01 5.7121253219257753e+00 -1.6787970380345595e+01
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7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
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8 1.0452003565543388e+01 -2.3201291666991573e+01 9.0068263361646899e+01
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9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
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10 1.5262370040243503e+01 1.7209374979747970e+01 -5.0097168024346075e+01
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11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00
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12 -3.7942492100969689e+00 -1.8949256479033416e+01 7.2924357616797462e+00
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13 2.6829248438599905e+01 -1.8477615701199312e+01 7.6270643598239891e+00
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14 -9.1419604634794709e+00 -5.8258733174381589e+00 -3.5139934203515040e+01
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15 -3.9745927947694355e+00 2.5196516981363274e+01 3.2110867442129582e+01
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16 -2.9503839293713172e+00 2.5409363689785017e+01 -7.2255876751122869e+00
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17 9.3355659152699166e-02 5.7971422477959100e-01 -3.5350080967767656e+00
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18 7.0507994374434446e-02 7.3680637947827243e-01 -2.9901987340389060e+00
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19 -1.8729001948214929e+01 -1.6361947190261784e+01 -3.2134590021289191e+00
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20 1.8658493953840495e+01 1.5625140810783511e+01 6.2036577361678251e+00
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21 1.5269813353706887e+00 1.9115283296031436e+00 -5.7126680835892234e+00
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22 -2.4212822369319909e+01 -1.1732635537541313e+01 -7.1373318326447031e+00
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23 2.2685841033949220e+01 9.8211072079381694e+00 1.2849999916233926e+01
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24 -5.8307622758841759e-01 2.2664518498581856e+00 -1.3493584963979277e+00
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25 -1.9566415223447848e+01 -1.2547949048865167e+01 -1.0241193948074246e+01
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26 2.0149491451036265e+01 1.0281497199006981e+01 1.1590552444472173e+01
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27 -1.2828590583680111e-01 1.0531267905268855e+00 -3.5872993954368759e-01
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28 -2.1397316777571895e+01 -6.8536308873550649e+00 -1.0104593869135021e+01
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29 2.1525602683408696e+01 5.8005040968281794e+00 1.0463323808678709e+01
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run_energy: 85.04187735157775
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run_stress: ! |2-
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1.8012121267556856e+02 -4.6946144659715507e+00 1.1788231937577407e+02 1.3413231562226755e+02 9.2660175182735713e+01 2.3291837947470960e+01
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run_forces: ! |2
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1 3.8118215247385585e+01 9.3158891150979528e+00 -2.2235196779381909e+01
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2 4.7446383048075331e+00 5.6766508464957006e+00 -3.6982594464011900e+00
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3 3.1149110433173663e+00 -2.9235876910289882e-01 2.0771850131756295e+01
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4 -1.9213776668483387e+01 -1.0713679638456899e+01 -1.9827377096781134e+01
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5 -1.8462986210023505e+01 -4.0912757647333265e+01 1.6016557702839879e+01
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6 2.1320408843036891e+01 5.6489845377932895e+00 -1.6840267466256492e+01
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7 -2.5337148538378756e+01 1.9575167714362749e+01 -2.4211425008511085e+01
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8 1.0402500234579081e+01 -2.3124673095658380e+01 9.0001704276300842e+01
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9 -1.5935169154860102e+01 1.6504102172504812e+01 -4.0325180892868806e-01
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10 1.5361132526764687e+01 1.6972436102402433e+01 -5.0009834334305346e+01
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11 -2.1009023103269463e+01 -6.7853788579354752e+00 9.3150254065112641e+00
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12 -4.1242681396404004e+00 -1.8884325060764695e+01 7.5941409807811837e+00
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13 2.6716685384920318e+01 -1.8479210646320471e+01 7.6519504974846466e+00
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14 -8.9813963745394023e+00 -5.6081411585049210e+00 -3.4974606169627137e+01
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15 -3.9068665424157807e+00 2.5127983108798684e+01 3.1708967596018894e+01
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16 -2.8902838051275208e+00 2.5379491745385291e+01 -7.2873773066545056e+00
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17 8.2426951926860337e-02 5.9981953123608811e-01 -3.5726011748455102e+00
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18 6.2973687099255216e-02 6.3250354487009375e-01 -2.5567134127912157e+00
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19 -1.8456670000846632e+01 -1.6104493093882176e+01 -3.3376194263865395e+00
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20 1.8393696313747377e+01 1.5471989549012083e+01 5.8943328391777552e+00
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21 1.4361256154637942e+00 1.7851691643692877e+00 -5.3662421470650470e+00
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22 -2.4004457378745922e+01 -1.1572072140687002e+01 -7.2248711252066622e+00
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23 2.2568331763282128e+01 9.7869029763177142e+00 1.2591113272271709e+01
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24 -5.1634756740144638e-01 2.0044573777520309e+00 -1.1921659540752767e+00
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25 -1.9528421728171217e+01 -1.2408015443757712e+01 -1.0307901340145477e+01
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26 2.0044769295572664e+01 1.0403558066005681e+01 1.1500067294220754e+01
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27 -1.1702126880387453e-01 9.5304786947609621e-01 -3.2276094262572208e-01
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28 -2.1371463893292919e+01 -6.8023506048817461e+00 -1.0118342451922880e+01
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29 2.1488485162096794e+01 5.8493027354056499e+00 1.0441103394548602e+01
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...
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