91 lines
5.6 KiB
YAML
91 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:21 202
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epsilon: 7.5e-12
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prerequisites: ! |
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pair eam/fs
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pre_commands: ! |
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variable units index real
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post_commands: ! ""
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input_file: in.metal
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pair_style: eam/fs
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pair_coeff: ! |
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* * AlFe_mm.eam.fs Al Fe
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extract: ! ""
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natoms: 32
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init_vdwl: -2496.58372622189
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init_coul: 0
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init_stress: ! |2-
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2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00
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init_forces: ! |2
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1 3.2793593861936280e+01 6.4571740367786191e+01 -2.1289279778636163e+00
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2 -1.2829292312061501e+01 -5.4533055036424464e+01 1.8187434445667130e+01
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3 -2.4856613953427402e+01 1.0514866674084669e+02 -2.3296287600436642e+01
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4 5.3912586948203929e+00 -1.9207748493940047e+00 -3.0737420829608666e+01
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5 2.2876420006743409e+01 1.3823836581860061e+02 2.7754672239209391e+01
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6 3.2990987866655523e+01 4.7389376657316596e+01 4.1925550027908387e-01
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7 -5.3127337737191212e+01 7.9068725922509202e+01 3.3313480295298135e+00
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8 -3.3776815354712845e+01 -3.1883796291468244e+01 3.1197870995950865e+01
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9 -1.6142958936642923e+01 -5.6081173595533613e+01 -3.9752773026104350e+01
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10 -2.3444945461172352e+01 -8.6264628791039939e+01 -9.7382848626468672e+01
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11 -3.7845977091329949e+01 -8.9150810223205866e+01 5.7663720237687556e+01
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12 3.0195173959076653e+00 -8.0980830765500230e+01 1.3208578723696517e+01
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13 1.4074145069243595e+00 1.6274921833658944e+01 -3.2622589971917748e+01
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14 3.4107233289226450e+01 -9.9470010392147152e+00 3.5127602437571689e+01
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15 -2.5283377148310002e+01 1.4403149632707610e+01 -4.5870071592035568e+00
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16 1.1347792324200839e+02 -8.2148516354959909e+01 3.6846638005263920e+01
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17 3.9601805292341801e+01 1.0338789002649888e+02 1.9982264609006680e+01
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18 -7.0147350906377682e+01 -1.9416536628861550e+01 -3.1061364649270551e+01
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19 -8.0113796208824979e+01 -3.6203470152182334e+01 1.7073669110416827e+01
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20 1.9118534843396901e+01 1.8040139592040173e+01 -2.5670655740915695e+01
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21 1.0678029830912494e+02 8.4131852942166489e+01 2.5233622309511937e+01
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22 -6.1256398451892737e+00 -4.5897733307809744e+01 -7.6777005140674586e+00
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23 3.5851086965819654e+01 7.2727642790344731e+01 -8.3728640107858183e+01
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24 5.7040471090949907e+01 5.0540340852014353e+01 3.9578738566142633e+01
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25 3.4502137563456010e+01 1.0646154765038302e+01 -2.2629894541124461e+01
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26 -4.8073017653732350e+01 -1.0752340517338101e+02 1.1113490074292018e+02
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27 1.1423747645117349e+01 -2.4217562070853752e+01 -1.6319043178770411e+01
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28 -8.1060220093071713e+00 2.0590140270635004e+01 3.1642408010462333e+01
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29 2.6452264513652580e+01 5.1030856603561311e+01 -4.1657860341504698e+00
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30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
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31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
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32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
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run_vdwl: 40769.6664263018
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run_coul: 0
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run_stress: ! |2-
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4.7822449917559134e+04 3.8552602066321786e+04 1.0546475946402676e+05 -4.7097209744559623e+03 -1.9235871974749352e+04 2.4588761490847905e+03
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run_forces: ! |2
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1 -1.9097605102340876e+04 2.7546194107359679e+03 8.3909985474393779e+03
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2 -3.5418672604851145e+03 1.1917117809026861e+03 2.9638609715427833e+03
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3 1.4645939207616050e+03 1.8470227268076071e+03 9.0546066503789025e+03
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4 1.5171875398835630e+02 2.3348543217680691e+00 8.5754083947283647e+01
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5 1.5255670556575809e+04 -9.9590105126576509e+03 -1.0489498857223583e+04
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6 2.7818209314372571e+03 -8.6014157651658352e+03 -1.2889694687248734e+03
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7 -8.8128660207679713e+03 1.1138472916663044e+04 -2.0399367408221206e+04
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8 3.5529460324478478e+03 5.5566000158231727e+03 -1.8769853546434602e+04
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9 4.8136177248634124e+02 -1.1761544007856508e+03 -2.7017533689434504e+02
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10 1.6535310540000421e+02 1.3432168572002630e+02 1.1963005448873372e+02
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11 -1.5594213178911821e+02 1.2778619884218517e+02 1.4189480288863157e+01
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12 7.3411513010215776e+02 1.4480425185203373e+02 -4.6079278035525209e+02
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13 -6.0663163395445554e+02 -4.8726527419798191e+02 7.3735693469165005e+02
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14 -4.5176376406929248e+03 6.1391055620710958e+03 -4.1085739464471732e+02
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15 1.1925775244418553e+03 1.1292242217643995e+03 -1.5125109545593780e+03
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16 -7.2703161457282818e+01 8.3339390002660116e+02 1.9248938430088270e+02
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17 -1.7348561999524920e+03 -7.2757358517490627e+02 -3.8426231743638226e+02
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18 4.1035400691422149e+02 6.4564583234883332e+02 -1.4428957831119492e+03
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19 1.9940148697028285e+03 -1.7448505231999184e+03 1.0608439981184874e+03
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20 -1.2838394344544719e+02 -8.5097194257359575e+01 -4.9610165903646248e+01
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21 3.8616135702957799e+01 1.0718282306569954e+01 -1.3278179744237363e+02
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22 -2.4718543372784740e+01 -6.0165634334582258e+01 -7.0468964014221868e+01
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23 9.0747440529575016e+01 8.5311078702804366e+02 -6.4721686266288384e+02
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24 -7.7063686156537779e+03 -9.4345142528368035e+02 1.9053020187898852e+04
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25 1.1857089833982548e+03 -1.5931029976787677e+03 6.4196001788861088e+02
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26 1.2336392110886525e+03 -5.8839681071745563e+03 -1.3144430058576259e+04
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27 -1.5957637891150082e+03 3.9143843166375348e+02 1.1708001522772015e+03
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28 8.2009942698864488e+03 -4.3380266610719063e+03 3.2623123387196545e+04
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29 3.1967940813545983e+03 2.8352472875148283e+03 1.8573222150564936e+04
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30 5.4696070166385871e+03 4.6916524743136716e+02 -2.5807628896134262e+04
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31 5.3597116724412365e+02 -5.7446986383631292e+02 7.3443567691357464e+02
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32 -1.4126086707422229e+02 -3.0171449004869864e+01 -1.3497108559673748e+02
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...
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