forked from lijiext/lammps
87 lines
5.2 KiB
YAML
87 lines
5.2 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:28 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle harmonic
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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: harmonic
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angle_coeff: ! |
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1 75.0 110.1
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 41.530817896491
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init_stress: ! |2-
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8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00
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init_forces: ! |2
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1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
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2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
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3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01
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4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01
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5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01
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6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01
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7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00
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8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01
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9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01
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10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01
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11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00
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12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00
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13 2.8847886813946415e+00 7.2973241014859491e+00 -1.0414233993845645e-01
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14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00
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15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01
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16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00
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17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
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18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
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19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
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20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
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21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
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22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00
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24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00
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25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
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26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
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27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
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28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
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run_energy: 29.2286477697792
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run_stress: ! |2-
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6.7161703985479804e+01 -7.4680138065367487e+01 7.5184340798876628e+00 5.7521437901240859e+01 -2.7304190748521741e+01 -1.4932945649428730e+01
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run_forces: ! |2
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1 3.6220193547187421e+01 1.1585587142479543e+01 -1.7238241972840832e+01
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2 -1.7637583558698005e+00 -1.3758538851839576e+01 -1.1469071109412811e+01
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3 -7.1131175159873123e+00 3.1523130842685575e+01 3.9133327910920059e+01
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4 -1.1598618479874565e+01 -1.4069946914275834e+01 1.1631964860700649e+01
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5 -3.5092143924598361e+01 -3.4761325046913356e+01 -2.1062123798094685e+01
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6 4.3880849952881221e+01 -6.1732167988806808e+00 -2.6034788339533922e+01
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7 -1.4366916728367741e+01 1.3135040103127027e+01 -3.0387136809768127e+00
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8 -8.5333281419768383e+00 -2.4737111100998256e+01 6.5176870591189868e+01
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9 -1.2996571868203590e+01 1.3674206710496604e+01 -6.7871105914534047e-01
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10 1.1736432849972278e+01 3.5147252452549246e+01 -4.9691358934493337e+01
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11 -1.9930599656448706e+01 -3.2836744898198571e+00 7.6150969595859577e+00
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12 -5.8293065548538978e+00 -1.3423749355667645e+01 -5.2738511429383701e+00
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13 7.7658418286980746e-01 2.0512357329017221e+00 1.8932242747136039e+00
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14 1.2984672111772401e+01 -7.2763363322049823e-01 -4.8588140465034959e+00
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15 7.4743142834562555e+00 -3.4640965582760748e+00 9.4855052919847029e+00
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16 3.6043562512330887e+00 8.0382102532623243e+00 4.0048096667552189e+00
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17 5.4695804680833793e-01 -7.5537048761027403e-01 4.0487452808954988e-01
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18 -1.1709942604030477e-01 -8.9468235295761567e-01 3.5008479949198765e+00
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19 9.8256914435044085e-01 1.2515894863018922e+00 -1.5372413162209382e+00
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20 -8.6546971831013608e-01 -3.5690713334427648e-01 -1.9636066786989381e+00
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21 6.0524643645662579e-01 7.0314728523699110e-01 -2.2349906198624576e+00
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22 -1.0299517357238845e+00 -6.7850914711871291e-01 8.1029011311054200e-01
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23 4.2470529926725875e-01 -2.4638138118278141e-02 1.4247005067519156e+00
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24 4.1516966455944304e-01 -1.5912776575035221e+00 9.3767616296745859e-01
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25 3.0070697634261156e-01 1.0957067953103508e+00 -1.8209981159009775e-01
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26 -7.1587664090205461e-01 4.9557086219317126e-01 -7.5557635137736079e-01
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27 -1.4554421797154906e-02 1.1056084388051551e-01 -3.5467198058544314e-02
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28 -2.8257906393508312e-02 -6.6089589395261994e-02 5.7412954785297787e-04
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29 4.2812328190663218e-02 -4.4471254485253520e-02 3.4893068510691336e-02
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...
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