92 lines
5.7 KiB
YAML
92 lines
5.7 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:22 202
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epsilon: 5e-13
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prerequisites: ! |
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pair table
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.metal
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pair_style: table spline 10000
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pair_coeff: ! |
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1 1 ${input_dir}/pair_table_beck.txt beck_1_1
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1 2 ${input_dir}/pair_table_beck.txt beck_1_1
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2 2 ${input_dir}/pair_table_beck.txt beck_2_2
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extract: ! ""
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natoms: 32
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init_vdwl: 1.66849237317226
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init_coul: 0
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init_stress: ! |2-
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6.1946491697735437e+00 6.0610401365658024e+00 5.8874025724620429e+00 2.0726580316940962e-01 -2.1210361695457737e-02 -8.9415208770840096e-02
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init_forces: ! |2
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1 1.3461900166603218e-02 6.5533756921056424e-02 1.4237872357245411e-02
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2 -2.2001295274018444e-02 -7.7577892895343906e-02 4.8895379860549121e-02
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3 -3.8355321598214184e-02 1.8998901399717005e-01 -4.8534413942792565e-02
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4 2.0908396793481509e-02 -9.9066117521727070e-03 -5.2618403012712124e-02
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5 5.6008413316644114e-02 1.4266663667152152e-01 3.5487859843299545e-02
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6 4.1552391358114872e-02 2.9642295673519448e-02 -6.9640527234652461e-03
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7 -6.4155546133542837e-02 8.9301753561023003e-02 -1.0225594515349757e-02
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8 -6.8587453028246703e-02 -6.0829070542048190e-02 4.4680193619080481e-02
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9 1.4366068063822880e-02 -5.5192738935146854e-02 -2.8199665411938767e-02
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10 -3.2697019980711756e-02 -1.4472840813665638e-01 -1.1516072254520793e-01
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11 -4.0401272804121854e-02 -5.0402863668631913e-02 4.2969197904076183e-02
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12 3.0908680631425673e-02 -8.8120244487072494e-02 -3.9791730686956463e-03
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13 -1.8590573588915013e-02 2.4570208722629043e-02 -4.7073683697064536e-02
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14 5.6668374919472228e-02 -1.8707913260279440e-02 7.0129358194749039e-02
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15 -3.1927219149443416e-02 3.1638287874549260e-02 -2.8162304610562044e-02
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16 1.1004228625210850e-01 -9.1784876878925489e-02 3.7455203664712555e-02
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17 4.3874110434413707e-02 1.3058123184332987e-01 -1.6078470938548138e-03
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18 -1.4775126775856298e-01 -3.5651201719208082e-02 -7.0713629953624360e-02
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19 -1.5579381073821677e-01 -8.1556836647145553e-02 3.7492096227633373e-02
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20 2.4262149455103726e-02 1.9762082500828778e-02 -3.4093995317030654e-02
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21 1.6276229493138114e-01 5.0791551859706734e-02 4.3245301958938116e-03
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22 2.9902891288209246e-03 -8.1966958449035843e-02 -1.1772410092696793e-02
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23 4.6987757268038249e-02 1.2308546657800162e-01 -8.0566592682958557e-02
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24 1.2795842291296708e-01 9.4726040785926641e-02 8.3748524809472952e-02
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25 6.9925310941154381e-02 4.2197730528178625e-03 -4.6744097166442150e-02
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26 -5.1856965388326640e-02 -1.5105237092347160e-01 1.2862892445018109e-01
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27 4.6163842732722504e-02 -4.7145326827103505e-03 -2.0770802868259192e-04
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28 1.1137379858917107e-02 5.7570783215990615e-02 7.3702487792676769e-02
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29 4.8892657028303636e-02 1.0734409425986763e-01 -3.2134995127967849e-03
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30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02
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31 -2.0646215207926085e-02 -1.1590108886476506e-01 7.4785520470549566e-02
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32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02
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run_vdwl: 1.667273130413
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run_coul: 0
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run_stress: ! |2-
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6.1925535687585693e+00 6.0572952105271769e+00 5.8826298841000604e+00 2.0544338949977917e-01 -2.2313078114848450e-02 -9.0766976514897041e-02
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run_forces: ! |2
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1 1.0239633061502058e-02 6.5143827221595174e-02 1.3356826587515483e-02
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2 -2.2314719792140746e-02 -7.7524048417887792e-02 4.8999119168703323e-02
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3 -3.9043356307568236e-02 1.8727112901323323e-01 -5.0358319574288206e-02
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4 2.1555031522153656e-02 -9.6560578347078038e-03 -5.2219714561247452e-02
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5 5.5684799810960112e-02 1.4098076857747269e-01 3.6430385068854737e-02
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6 4.2103921190025241e-02 2.9054969033758940e-02 -8.0777612807259296e-03
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7 -6.4964007703587665e-02 9.0824767825338215e-02 -1.1492723720965943e-02
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8 -6.9887912879430303e-02 -6.1361831723537673e-02 4.5061147281770325e-02
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9 1.5493100733112084e-02 -5.6306897360260899e-02 -2.9234346339233039e-02
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10 -3.0007119234870205e-02 -1.4355108819988596e-01 -1.1246502096182201e-01
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11 -4.0156584042997157e-02 -5.1238608709860869e-02 4.2111943089822509e-02
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12 3.2215137999640264e-02 -8.8013573068877235e-02 -4.0049314316609446e-03
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13 -1.9322692643690253e-02 2.3710729865779583e-02 -4.6453771618837091e-02
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14 5.7508119522746703e-02 -1.5717550954823703e-02 6.8891636524075137e-02
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15 -3.1551853579254628e-02 3.2002270904692251e-02 -2.7508263221790400e-02
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16 1.0688913506500985e-01 -9.0842063672437995e-02 3.6419114766505958e-02
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17 4.4576981599750799e-02 1.3022472720372444e-01 -7.5802573483000615e-04
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18 -1.4789239369554841e-01 -3.4554795916705260e-02 -7.1472573328781749e-02
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19 -1.5516657008010420e-01 -8.1733453599869749e-02 3.6527707427395764e-02
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20 2.3565108550513952e-02 2.0131835710028016e-02 -3.4090223278000355e-02
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21 1.6266310434046480e-01 4.8905845083266029e-02 4.9357148091662226e-03
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22 3.9108125555495730e-03 -8.1159764595007206e-02 -1.0833146565530810e-02
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23 4.9862133358188218e-02 1.2418637371342198e-01 -7.7818397024808514e-02
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24 1.2773306535829987e-01 9.4426378198700950e-02 8.4499926668801975e-02
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25 7.0365780658878857e-02 4.4772437288752168e-03 -4.6793953502009267e-02
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26 -5.0367468278612715e-02 -1.4927976307827082e-01 1.2849283634143213e-01
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27 4.6468158385616867e-02 -4.1893770730035470e-03 -1.3381218640924168e-03
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28 1.1447647509745237e-02 5.8175457185785213e-02 7.3359279966104529e-02
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29 4.7807504512594315e-02 1.0732100993527130e-01 -1.9887010850049803e-03
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30 -4.2515398596597830e-02 -2.9914524234883048e-02 -8.4055979568242525e-02
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31 -2.1955840630845491e-02 -1.1661294434426502e-01 7.4709133379083956e-02
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32 -1.9494325826950429e-01 -6.5180990416658327e-02 -2.2830796417360581e-02
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...
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