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 19:14:21 202
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epsilon: 5e-12
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prerequisites: ! |
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pair eam/cd
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pre_commands: ! |
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variable units index real
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post_commands: ! |
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change_box all x final 0 10 y final 0 10 z final 0 10
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input_file: in.metal
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pair_style: eam/cd
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pair_coeff: ! |
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* * FeCr.cdeam Fe Cr
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extract: ! ""
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natoms: 32
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init_vdwl: -1785.33573859861
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init_coul: 0
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init_stress: ! |2-
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6.8043301174259761e+02 6.7297960563391200e+02 5.1465006825793444e+02 1.8121853680469479e+02 -2.1539743820861666e+01 1.9524563154151824e+01
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init_forces: ! |2
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1 8.7363936089779699e+00 -4.0061891709735753e-01 -5.2750678284773107e+00
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2 -2.1575934430928165e+00 -4.8375617933428607e+00 1.1868004064201370e+01
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3 -2.1730644235860975e+01 2.5556005146056709e+01 -1.3958230488587796e+01
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4 9.8106599747837162e+00 -2.2423551582732884e+01 -2.2394700365566706e+01
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5 -1.7188199887458431e+01 1.3020595354001870e+01 1.1713947051593557e+01
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6 -1.2960045695799428e+01 1.4917602053253173e+01 -1.1634623653327418e+01
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7 -2.5368323752589124e+01 2.9810504132177154e+01 -1.2638531317689470e+01
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8 -5.7350284149741588e+00 -3.5278567560873405e+01 -1.2945450320411185e+01
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9 -9.7103731975151177e+00 -6.9064607099453683e+00 -2.1661283927312853e+00
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10 -6.4920942773028836e+00 -2.5683534959199092e+00 -1.6573064725963359e+01
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11 -1.8097851375135640e+01 -1.4526564839671718e+01 1.4745586739847021e+00
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12 3.6951069676944790e+01 -2.1917541992301501e+01 -1.3427277677714789e+01
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13 1.1989580066351609e+01 1.5624364891748140e+01 -9.7439139691488137e+00
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14 1.1426402460118316e+01 -9.4966708566757578e+00 3.1977067658213798e+01
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15 -1.7792920650091144e+01 3.5590552950398035e+01 -2.5723318396810786e+01
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16 5.4866106162193503e+01 -2.6559412741299433e+01 -1.9741676495697597e+01
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17 1.0715624362332365e+01 4.5671651640165614e+00 2.1824770610292806e+01
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18 -9.0623448888489847e+01 -3.6012980670109037e+01 -4.4206358603667979e+01
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19 -5.6881035489195945e+01 -7.2486978424465079e+01 8.5346400279864998e+00
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20 1.2523060387800896e+01 -1.1092095621986930e+01 7.3361549932744241e+00
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21 3.5877005997488176e+01 4.1948795376449915e+01 2.6549358660124597e+01
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22 -6.5675672460417234e+00 -4.7649450274482064e+01 1.9724013269199587e+00
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23 2.8557983431932612e+01 4.2922771735639664e+01 -8.2298364085589846e+00
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24 1.0635249022606776e+02 4.8261805685832684e+01 5.3930408354403887e+01
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25 5.9273822696594358e+01 3.4630131644829120e+01 -2.9728016814706089e+00
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26 -3.5041054144373000e+01 -3.8690624501424864e+01 2.3990991622029867e+01
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27 4.5450128358507227e+00 8.5625984164024338e+00 1.8060331715170492e+00
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28 -8.4196479821767962e+00 5.9390977389974946e+00 2.9015171484281326e+00
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29 3.4315696679075756e+01 8.0626370079554093e+01 -8.5024543289523482e+00
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30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01
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31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01
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32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
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run_vdwl: 50833.2095623296
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run_coul: 0
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run_stress: ! |2-
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1.1422757276809535e+06 6.4698538309370563e+05 4.1051148563743685e+05 9.5363304679863315e+04 -1.8362039585635814e+05 -1.1661012466179531e+05
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run_forces: ! |2
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1 -6.8825417922686768e+02 -6.9446834170851105e+01 -8.7132365430256675e+02
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2 -7.6357102464059423e+01 1.1233035238477735e+03 -6.8826275473684734e+02
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3 -3.9919676312365674e+05 -2.9469092131577787e+05 4.7182000013219702e+04
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4 8.2866585144562814e+03 2.1987889627894288e+03 -7.3269584596262494e+03
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5 4.6327746018426421e+02 -4.2009134275606988e+02 -2.3788165159758432e+03
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6 -8.7269440254898623e+00 -4.2871068258170464e+00 -2.8071174977249292e+01
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7 -4.4527084366606331e+01 1.2083311421562198e+02 1.4090365320304448e+02
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8 -7.4661838460394392e+03 -1.1211419092422277e+03 -9.9785680647352146e+03
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9 -4.6751202227701106e+04 -4.5455389599126021e+04 6.9310666457731480e+04
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10 1.7089467526999974e+03 1.5998419382683530e+03 3.7660701226776137e+03
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11 -1.2156739748086090e+03 -2.5965260670035136e+03 1.0931787195989884e+03
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12 -9.1471177123677103e+02 8.8769239275792152e+03 2.4590954021189071e+02
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13 1.8896681608363186e+00 4.8691607259253598e+00 -1.2350445460363511e+00
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14 3.2489354130384342e+01 -1.8199012589513384e+00 -1.2103425811994835e+01
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15 -1.7479956445491289e+03 -1.6324715355756241e+03 -3.8088738011660262e+03
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16 -6.0049578751180659e+05 6.0547722741760830e+04 2.7117954880042735e+05
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17 1.0955176820986504e+06 -7.3097457868151064e+05 3.0732902700087085e+05
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18 9.6833281561496960e+01 2.3040573196963862e+02 -5.8045206738908939e+02
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19 1.7252084357421229e+03 -1.1971214382248465e+03 9.6479329686047492e+01
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20 1.3147736477952492e+04 4.5528169367928685e+03 1.4550409304372291e+04
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21 -6.4190745440347182e+03 -5.4746193210828221e+02 9.9912667127815548e+03
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22 5.9705595976766385e+05 -7.3498559170154767e+04 -2.8830207944910158e+05
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23 9.7820842419642599e+02 -3.4289927091667382e+03 1.0679111325906649e+03
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24 -9.4115440774054550e+03 1.4868082917729362e+04 9.5344712883688589e+03
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25 -6.2964336519821582e+05 1.0487031227925373e+06 -4.2163928496549878e+05
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26 -1.2400361710263704e+02 -1.6482646184110337e+02 -1.3181023673232635e+03
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27 -2.0206241875051242e+03 8.9736344917421536e+02 2.7371544379914650e+02
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28 1.2720985720833842e+02 1.6004798320652955e+02 1.3546485540637434e+03
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29 -1.1522875720670545e+04 2.1859177429597163e+04 6.6026924351739308e+03
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30 -8.8479117293965324e+00 3.9144652621120195e+00 -2.5741472917180985e+00
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31 1.6062724190796649e+02 -3.5009702848199694e+01 1.5780906691469243e+01
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32 -1.5462086679694005e+03 -9.9085693678646985e+03 -6.7979735229861662e+03
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...
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