91 lines
5.3 KiB
YAML
91 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:45 2021
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj96/cut
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: lj96/cut 8.0
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pair_coeff: ! |
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1 1 0.03375 2.5
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2 2 0.0084375 1
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2 4 0.0084375 0.5
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3 3 0.03375 3.2
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4 4 0.0253125 3.1
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5 5 0.0253125 3.1
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extract: ! ""
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natoms: 29
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init_vdwl: 112.146791176334
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init_coul: 0
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init_stress: ! |2-
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2.7158278777258107e+02 2.7440178205574091e+02 5.0791544617614926e+02 -7.4064553668076726e+01 1.5914543736637080e+01 6.4534029091470870e+01
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init_forces: ! |2
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1 -3.3777973593212809e+00 3.5545635438901954e+01 4.4314877326597234e+01
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2 2.1246234898362292e+01 1.7476299423941875e+01 -2.5004215116563586e+01
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3 -1.7927412817149385e+01 -4.9190396814315186e+01 -1.8896792785801519e+01
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4 -2.2072043093017770e+00 5.6842818236266046e-01 -1.5742728020277861e+00
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5 -7.0744981952807140e-01 -1.1922469268168869e+00 3.2437916035884831e+00
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6 -8.6998267867026087e+01 9.7764473706343594e+01 1.0202986522306712e+02
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7 3.9192203160616295e+00 -3.1196459404458086e+01 -1.6755500605471892e+02
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8 1.0139684351085185e+01 -9.5490259386372500e+00 4.1301764730680418e+01
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9 9.9859714866559290e+00 1.0771120636870165e+01 4.4213809582690985e+01
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10 5.7818139733358116e+01 -6.9212661516922012e+01 -2.0461125385983994e+01
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11 -6.2546377610776427e-01 -1.6067042936894926e+00 -2.6099632289340895e+00
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12 4.7897264025969228e+00 2.3727904946045775e+00 -2.0472597104356356e+00
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13 2.2916772472287570e+00 -9.1302577057923795e-01 -3.9825164685891618e-02
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14 -9.5096714582282216e-01 1.9180313565563914e-01 -2.4414141103510900e+00
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15 -4.9279341465817569e-02 2.3995669963138120e+00 8.4564728773676301e-01
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16 4.8376700948044835e+01 -3.5754311268858402e+01 -1.1815109107161469e+02
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17 -4.5689033351786698e+01 3.1549948855298439e+01 1.2281501700916789e+02
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18 -1.7514642520770635e-02 -3.3311189388567079e-02 3.2078054477722696e-02
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19 3.2652628216664009e-04 -5.1136464273309173e-04 2.5633332577917165e-03
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20 -1.3444915196834763e-03 -1.4148545154393395e-03 6.1115167010809552e-04
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21 -9.6598953585397211e+00 -1.1184810497697173e+01 3.1489525753831362e+01
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22 -1.5114902822373411e+01 -3.6623747925443664e+00 -2.3714004395622915e+01
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23 2.4761710640921983e+01 1.4862303459806434e+01 -7.7614857580049508e+00
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24 5.5277946924940053e+00 -2.9228307700364422e+01 1.5836163373784084e+01
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25 -2.0934231598109697e+01 3.3680636165303528e+00 -1.7602286256960230e+01
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26 1.5393201782168342e+01 2.5846154974687341e+01 1.7391904339691853e+00
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27 6.4971923893309373e+00 -3.1514490531631594e+01 1.2213590546072449e+01
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28 -2.4531453852672385e+01 1.0543491079658937e+01 -1.6598700916460793e+01
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29 1.8044637138654299e+01 2.0979972864085106e+01 4.3789473475744867e+00
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run_vdwl: 111.831461661122
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run_coul: 0
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run_stress: ! |2-
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2.7182104129385465e+02 2.7435027767758265e+02 5.0483269558351475e+02 -7.3587953393135308e+01 1.6159137974645954e+01 6.4540935527934977e+01
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run_forces: ! |2
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1 -3.2765106954554541e+00 3.5508461938177319e+01 4.4109198495072327e+01
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2 2.1157682412246391e+01 1.7435625347626843e+01 -2.4815261318586018e+01
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3 -1.7961531321986183e+01 -4.9103383153934402e+01 -1.8873379317141161e+01
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4 -2.1954859251980454e+00 5.6341751039551513e-01 -1.5698132189445235e+00
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5 -7.0530647640844724e-01 -1.1896061013790642e+00 3.2351657392154434e+00
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6 -8.6423845257703178e+01 9.7108192154799625e+01 1.0043870721322519e+02
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7 3.8880004902810921e+00 -3.0917464096946087e+01 -1.6550061300724536e+02
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8 9.5978620456843444e+00 -9.0597936192973574e+00 4.1121172090638574e+01
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9 9.9414685202178639e+00 1.0673963090156525e+01 4.3964603634643446e+01
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10 5.7876198053260524e+01 -6.9260595597443839e+01 -2.0521096096065520e+01
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11 -6.1828067755042126e-01 -1.5868897788784542e+00 -2.5776822343297239e+00
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12 4.7874311004779901e+00 2.3619268747321511e+00 -2.0773078346580207e+00
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13 2.2821846764355924e+00 -9.0460279695460211e-01 -3.9141905733860463e-02
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14 -9.4159713818536617e-01 1.8644206521761386e-01 -2.4164798163962851e+00
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15 -5.3977666872053950e-02 2.4044127730456597e+00 8.5207983604492366e-01
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16 4.8198548579409525e+01 -3.5687554733888078e+01 -1.1776205347539367e+02
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17 -4.5518359227060614e+01 3.1492663005087032e+01 1.2241568789768577e+02
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18 -1.7513720943233505e-02 -3.3307121244521641e-02 3.2084080497343570e-02
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19 3.1601813587628093e-04 -5.2104575812172700e-04 2.5669463055814326e-03
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20 -1.3320856399782900e-03 -1.4040683462598817e-03 6.1086616776507814e-04
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21 -9.7470553513608049e+00 -1.1176069815280830e+01 3.1559878199458730e+01
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22 -1.5201625663979673e+01 -3.7106714060196335e+00 -2.3767932555466270e+01
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23 2.4935588581671482e+01 1.4901869193037058e+01 -7.7779044916380276e+00
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24 5.7602339264000664e+00 -2.9584984184035648e+01 1.6129794779922900e+01
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25 -2.1363275091573545e+01 3.3904593638534326e+00 -1.7968765677026294e+01
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26 1.5589806717955115e+01 2.6180442003629910e+01 1.8120422976664758e+00
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27 6.5942402669386126e+00 -3.1615145343769925e+01 1.2215448459139898e+01
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28 -2.4657976802752760e+01 1.0584520556606840e+01 -1.6651043402933762e+01
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29 1.8074111713555286e+01 2.1039596986811269e+01 4.4294338158741109e+00
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...
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