78 lines
4.9 KiB
YAML
78 lines
4.9 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:42 202
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epsilon: 2e-12
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prerequisites: ! |
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atom full
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fix shake
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solvent shake 1.0e-5 20 4 b 5 a 1
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |-
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-6.7489461181454146e+01 -3.6466852749734755e+01 -4.1453635345326461e+01 -3.0881721833345594e+01 -2.8271651455044346e+01 1.8512237607314627e-01
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run_pos: ! |2
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1 -2.7045559935221097e-01 2.4912159904412490e+00 -1.6695851634760922e-01
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2 3.1004029578877490e-01 2.9612354630874571e+00 -8.5466363025011627e-01
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3 -7.0398551512563190e-01 1.2305509950678348e+00 -6.2777526850896104e-01
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4 -1.5818159336526965e+00 1.4837407818978032e+00 -1.2538710835933191e+00
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5 -9.0719763671886688e-01 9.2652103888784798e-01 3.9954210492830977e-01
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6 2.4831720377219527e-01 2.8313021315702191e-01 -1.2314233326160173e+00
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7 3.4143527702622728e-01 -2.2646549532188483e-02 -2.5292291427264142e+00
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8 1.1743552220275317e+00 -4.8863228684188353e-01 -6.3783432829693443e-01
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9 1.3800524229360562e+00 -2.5274721027441394e-01 2.8353985886396749e-01
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10 2.0510765212518995e+00 -1.4604063737408786e+00 -9.8323745028431875e-01
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11 1.7878031941850188e+00 -1.9921863270751916e+00 -1.8890602447198563e+00
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12 3.0063007040149974e+00 -4.9013350636226771e-01 -1.6231898103008302e+00
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13 4.0515402958586257e+00 -8.9202011560301075e-01 -1.6400005529400123e+00
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14 2.6066963345427290e+00 -4.1789253956770167e-01 -2.6634003609341543e+00
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15 2.9695287185432337e+00 5.5422613169503154e-01 -1.2342022022205887e+00
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16 2.6747029683763714e+00 -2.4124119045309693e+00 -2.3435744689915879e-02
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17 2.2153577782070029e+00 -2.0897985186673269e+00 1.1963150798970605e+00
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18 2.1373900776598025e+00 3.0170538458090777e+00 -3.5215797395691513e+00
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19 1.5430025676356878e+00 2.6303296449526830e+00 -4.2266668834026815e+00
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20 2.7636622208184249e+00 3.6827879501121257e+00 -3.9272659546065309e+00
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21 4.9052192222610893e+00 -4.0732760101838785e+00 -3.6279255237118848e+00
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22 4.3519818207211687e+00 -4.2184829355408970e+00 -4.4481958001387492e+00
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23 5.7453761098528204e+00 -3.5841442260386134e+00 -3.8622042081775270e+00
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24 2.0680414913305336e+00 3.1533722552494279e+00 3.1535500327659949e+00
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25 1.3065720083048245e+00 3.2620808683257665e+00 2.5145299517926252e+00
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26 2.5824112033663726e+00 4.0080581544129315e+00 3.2238053751606111e+00
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27 -1.9611343130357310e+00 -4.3563411931359832e+00 2.1098293115523683e+00
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28 -2.7473562684513424e+00 -4.0200819932379339e+00 1.5830052163433954e+00
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29 -1.3126000191366676e+00 -3.5962518039489830e+00 2.2746342468733833e+00
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run_vel: ! |2
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1 8.1705729507146694e-03 1.6516406093744648e-02 4.7902279090199758e-03
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2 5.4501493276694424e-03 5.1791698760542673e-03 -1.4372929651720338e-03
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3 -8.2298303446991464e-03 -1.2926552110646276e-02 -4.0984171815350275e-03
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4 -3.7699042793691569e-03 -6.5722892086671888e-03 -1.1184640147877201e-03
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5 -1.1021961023179821e-02 -9.8906780808723557e-03 -2.8410737186752395e-03
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6 -3.9676664596302008e-02 4.6817059618450937e-02 3.7148492579484528e-02
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7 9.1034031301506118e-04 -1.0128522664904683e-02 -5.1568252954671344e-02
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8 7.9064703413713640e-03 -3.3507265483952125e-03 3.4557099321061942e-02
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9 1.5644176069499448e-03 3.7365546445246702e-03 1.5047408832397751e-02
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10 2.9201446099433169e-02 -2.9249578511256962e-02 -1.5018076911020577e-02
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11 -4.7835964007472464e-03 -3.7481383012996786e-03 -2.3464103653896310e-03
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12 2.2696453008391230e-03 -3.4774279616438269e-04 -3.0640765817961284e-03
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13 2.7531739986205606e-03 5.8171065863360308e-03 -7.9467449090663456e-04
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14 3.5246182341718778e-03 -5.7939994947008274e-03 -3.9478431580931327e-03
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15 -1.8547943904014333e-03 -5.8554729842982909e-03 6.2938484741557809e-03
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16 1.8681498891538875e-02 -1.3262465322856009e-02 -4.5638650127800932e-02
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17 -1.2896270312366209e-02 9.7527665732632315e-03 3.7296535866542121e-02
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18 3.6201702653131140e-04 -3.1019808758173800e-04 8.1201764037217537e-04
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19 8.5112357208489992e-04 -1.4603354100514621e-03 1.0305255073350999e-03
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20 -6.5417980186682713e-04 4.4256252972757129e-04 4.7856452381576193e-04
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21 -1.3982466143572327e-03 -3.2420186877161783e-04 1.1419969006099733e-03
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22 -1.5884121227847409e-03 -1.5258103137919276e-03 1.4829684065368715e-03
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23 2.8156656234650006e-04 -3.9296160890725804e-03 -3.6141001623026133e-04
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24 8.5788312813832768e-04 -9.4446247923316430e-04 5.5288134920163914e-04
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25 1.6004032839658105e-03 -2.2093787045529070e-03 -5.4710568918423246e-04
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26 -1.5640453157606073e-03 3.5755072465497545e-04 2.4453237299123754e-03
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27 4.5604120291777391e-04 -1.0305523027099432e-03 2.1188058380935704e-04
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28 -6.2544520861865490e-03 1.4127711176129324e-03 -1.8429821884795277e-03
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29 6.4110631474916110e-04 3.1273432713407900e-03 3.7253671102111473e-03
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...
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