forked from lijiext/lammps
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 linear 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: 1.66849758741132
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init_coul: 0
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init_stress: ! |2-
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6.1946715433684973e+00 6.0610621944595691e+00 5.8874237884568794e+00 2.0726669272562587e-01 -2.1210093847498168e-02 -8.9416411707758034e-02
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init_forces: ! |2
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1 1.3461768519573423e-02 6.5534109919214642e-02 1.4238046153935983e-02
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2 -2.2001532385230976e-02 -7.7578110900587721e-02 4.8895494306522291e-02
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3 -3.8355274675308998e-02 1.8998944460354011e-01 -4.8534579158997129e-02
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4 2.0908450525723498e-02 -9.9065259851936448e-03 -5.2618638347233404e-02
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5 5.6008845819212463e-02 1.4266708026293753e-01 3.5487913450023841e-02
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6 4.1552575164020243e-02 2.9642511828555394e-02 -6.9641129743398126e-03
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7 -6.4155910069342403e-02 8.9302215279040434e-02 -1.0225629221330955e-02
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8 -6.8587774765165088e-02 -6.0829429175094735e-02 4.4680410492059397e-02
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9 1.4366115666253289e-02 -5.5193010436797592e-02 -2.8199868469874739e-02
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10 -3.2696772118295803e-02 -1.4472907530040827e-01 -1.1516096653547711e-01
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11 -4.0401292979786972e-02 -5.0403260261100417e-02 4.2969363549390502e-02
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12 3.0908963526062479e-02 -8.8120722839359025e-02 -3.9792237714215200e-03
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13 -1.8590586442952396e-02 2.4570524680954029e-02 -4.7073976129125013e-02
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14 5.6668681846789561e-02 -1.8708035295572849e-02 7.0129732306455847e-02
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15 -3.1927433330968973e-02 3.1638369787962112e-02 -2.8162497777685959e-02
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16 1.1004266778296544e-01 -9.1785066871052839e-02 3.7455063670217288e-02
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17 4.3874209968260171e-02 1.3058176120978526e-01 -1.6077990215935685e-03
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18 -1.4775183032052960e-01 -3.5651338364660598e-02 -7.0714213256030112e-02
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19 -1.5579450123857666e-01 -8.1557435871161682e-02 3.7491976413329374e-02
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20 2.4262106793077946e-02 1.9762251986969553e-02 -3.4094105051678786e-02
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21 1.6276246770534447e-01 5.0791644250007900e-02 4.3248360141969555e-03
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22 2.9904687035853137e-03 -8.1967139210456882e-02 -1.1772377300447360e-02
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23 4.6987794141318706e-02 1.2308604930197996e-01 -8.0566882858205235e-02
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24 1.2795930744437653e-01 9.4726737159825200e-02 8.3749152147737538e-02
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25 6.9925482162420033e-02 4.2199513301063160e-03 -4.6743912320864334e-02
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26 -5.1856917641538880e-02 -1.5105261662137287e-01 1.2862943385759271e-01
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27 4.6163997109484788e-02 -4.7144533487617334e-03 -2.0769859565411553e-04
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28 1.1137606033726113e-02 5.7570749823347561e-02 7.3702486316706894e-02
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29 4.8892603764312044e-02 1.0734444862695605e-01 -3.2133899506260749e-03
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30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02
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31 -2.0646231349659299e-02 -1.1590205379082782e-01 7.4785818423894770e-02
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32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02
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run_vdwl: 1.66727802356891
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run_coul: 0
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run_stress: ! |2-
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6.1925738027578641e+00 6.0573149352705613e+00 5.8826519662480035e+00 2.0544288354756310e-01 -2.2314569036134008e-02 -9.0767397150969681e-02
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run_forces: ! |2
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1 1.0239417972012135e-02 6.5143936411888370e-02 1.3356763777998637e-02
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2 -2.2314835701632570e-02 -7.7524477122967728e-02 4.8999346575662309e-02
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3 -3.9043638693828556e-02 1.8727196361074283e-01 -5.0358906369839446e-02
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4 2.1555046910191538e-02 -9.6562479880345862e-03 -5.2220025740068080e-02
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5 5.5684458879600447e-02 1.4098102798381096e-01 3.6430504994586173e-02
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6 4.2104147709418713e-02 2.9055058600247489e-02 -8.0778112152718948e-03
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7 -6.4963866924303920e-02 9.0824824870264262e-02 -1.1492621439859574e-02
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8 -6.9888106386663568e-02 -6.1362238801327997e-02 4.5061669154972568e-02
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9 1.5493057273285156e-02 -5.6307006366398599e-02 -2.9234755420043165e-02
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10 -3.0006706586658188e-02 -1.4355133290296190e-01 -1.1246538976169368e-01
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11 -4.0156699765253455e-02 -5.1238883202820718e-02 4.2112202625462891e-02
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12 3.2215165580774301e-02 -8.8013396380619557e-02 -4.0047290710007333e-03
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13 -1.9322767417550984e-02 2.3711197649086194e-02 -4.6454058795633212e-02
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14 5.7508424194302507e-02 -1.5717730349026085e-02 6.8892268883266869e-02
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15 -3.1552192265302363e-02 3.2002449140037137e-02 -2.7508481800674743e-02
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16 1.0688955089657577e-01 -9.0842508916126788e-02 3.6418887829925486e-02
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17 4.4577236329712736e-02 1.3022532646095397e-01 -7.5825494000398793e-04
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18 -1.4789247023417521e-01 -3.4554869410601124e-02 -7.1472651306375229e-02
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19 -1.5516659799350990e-01 -8.1733259734237992e-02 3.6528023380248152e-02
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20 2.3565292501585497e-02 2.0131963706666492e-02 -3.4090460756558867e-02
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21 1.6266349958385409e-01 4.8905943278807026e-02 4.9357951969207243e-03
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22 3.9108463662172284e-03 -8.1159914942901146e-02 -1.0833213112554453e-02
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23 4.9862761614696910e-02 1.2418695431753196e-01 -7.7818580582703634e-02
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24 1.2773299190190621e-01 9.4426552636226180e-02 8.4500013220674824e-02
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25 7.0366190135544543e-02 4.4772942266913711e-03 -4.6793931216364631e-02
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26 -5.0367407305875939e-02 -1.4928033291926532e-01 1.2849353197675831e-01
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27 4.6468146723438429e-02 -4.1892634838488693e-03 -1.3380548635599163e-03
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28 1.1447706368862415e-02 5.8175438626723523e-02 7.3359635688296038e-02
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29 4.7807434863290775e-02 1.0732112842460283e-01 -1.9886348252873588e-03
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30 -4.2515720470887731e-02 -2.9914625470396135e-02 -8.4056579797267661e-02
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31 -2.1956047762899965e-02 -1.1661348485300055e-01 7.4709459326432123e-02
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32 -1.9494431829672756e-01 -6.5181487099745139e-02 -2.2830961616444944e-02
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...
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