92 lines
5.6 KiB
YAML
92 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: 5e-12
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prerequisites: ! |
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pair eam
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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
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pair_coeff: ! |
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1 1 Al_jnp.eam
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2 2 Cu_u3.eam
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extract: ! ""
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natoms: 32
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init_vdwl: -8499.72465987996
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init_coul: 0
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init_stress: ! |-
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-9.0512967456823608e+03 -1.0710884534079103e+04 -9.5331506234443168e+03 4.4739163983539112e+02 2.5624797371065153e+01 2.7908780729994214e+02
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init_forces: ! |2
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1 8.9249389278009943e+01 7.3995263010079753e+01 -7.5604348252791837e+01
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2 3.5512459223274874e+01 1.2398579792103087e+02 3.6297316829895600e+01
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3 2.2306866202163690e+01 -3.0312786796430464e+02 -2.0807932989160232e+01
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4 -5.7820568539049944e+01 -1.2009744839886696e+02 -1.3585708084873326e+02
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5 -6.5757546961532526e+01 1.7675629417685906e+02 -3.7208801848204622e+01
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6 4.7109157331307614e+00 1.1965134426190532e+02 -1.3680059016507643e+01
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7 -2.2409346630421300e+01 8.1370288045805466e+01 7.4449625791881800e+01
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8 1.7379451791208250e+01 -1.2207398448858322e+02 -1.4391678298400623e+02
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9 -1.3489005576124498e+02 -8.6392987530410011e+01 -9.0879621575065656e+01
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10 -4.1563671140738947e+01 8.5339973622978846e+01 -8.9699430364128204e+01
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11 8.1458057941816264e+00 -2.6121766393842614e+02 1.5492643601104533e+02
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12 -1.0297805099598416e+02 -9.5172486574466419e+01 1.0819648894293763e+02
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13 1.0313861845234240e+02 -8.8351137300011843e+01 -6.2073680864925986e+00
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14 -6.3039130272580742e+01 1.7944087966396427e+02 5.7590563658544035e+01
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15 4.2428201054604733e+00 1.3619512434927339e+02 -2.2867237122040524e+02
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16 1.3483332744581008e+02 -5.2052236636383817e+01 6.8852636204178253e+01
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17 6.3555360619970038e+01 1.1347628488179322e+02 6.7038345330160396e+01
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18 -3.4161597721913736e+01 -4.0075734854318874e+01 -3.7031073502711052e+01
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19 3.4139310149615540e+01 -2.8238015309403892e+02 1.1467202498920109e+01
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20 -8.4437671164192622e+01 -1.1237913829595929e+02 1.2129005682228629e+02
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21 -3.1150473702770419e+01 2.4466558525687114e+02 6.2302442269326889e+01
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22 -8.1423238542849496e+00 -2.8290409159807666e+02 8.7726220588152195e+00
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23 4.9046503898304167e+01 -2.2644433731834852e+01 -1.1694374612937447e+02
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24 1.3937945191989590e+02 -8.8987379912016422e+01 1.6769570385333060e+02
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25 1.9475811862357639e+02 1.6286504018802987e+02 -7.3347795242121890e+01
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26 -7.1269892127950911e+01 -1.7809478750661988e+01 1.2294479367366863e+02
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27 -6.8391617680499323e+01 -1.9982341830152836e+02 -1.5647303273515575e+02
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28 1.1385695414507298e+02 1.5287346821314190e+02 1.0714748544581441e+02
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29 -1.5588139712715557e+02 2.7338214923901711e+02 -7.3538964341249891e+00
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30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01
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31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02
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32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
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run_vdwl: 36279.0101522507
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run_coul: 0
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run_stress: ! |2-
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6.8617284985816106e+04 5.8840338251294685e+04 4.9173412724151516e+04 -8.7320720548069312e+03 -1.4804674260124837e+04 1.4286081929041897e+04
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run_forces: ! |2
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1 -1.8801881199148458e+04 -2.2952295535469352e+03 7.7538322152247383e+03
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2 -4.1204309984197334e+03 3.9974180085520161e+03 4.3473920721632112e+03
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3 -5.3203316436748594e+02 -2.0904013776411184e+03 -2.1889617008631431e+03
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4 4.2748949639633173e+02 -9.0574308491181478e+02 -3.1452289507637914e+02
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5 9.6209046948317446e+03 -8.2581113904264603e+03 -1.0446350545429854e+04
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6 8.9357703719184319e+03 -2.1627075238994184e+03 -2.7910760895156991e+03
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7 -1.6771483557857369e+04 1.6311574435610341e+04 2.9013646076183682e+03
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8 4.9281165530365621e+02 -1.9418868071714874e+03 -1.6251488823913426e+03
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9 -5.8575452704640873e+02 6.4867039915368377e+02 -1.1994332775825942e+03
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10 -7.5002177028345614e+00 1.3371970267937689e+02 1.7086029496424061e+02
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11 -7.4112330774615361e+02 4.9496307880222332e+02 -2.7399350083368324e+02
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12 9.4442081296443791e+02 5.5726294596565708e+02 -4.7445042822601414e+02
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13 -2.9823453070252062e+03 -1.1243383556731740e+03 2.0393260589681911e+03
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14 1.4690379110332547e+03 6.8718012562597742e+03 7.4104265907921035e+02
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15 2.9352021540988142e+02 -6.8464019908234192e+01 -1.5697867591334168e+03
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16 -1.1187452835505010e+03 -5.0942719099583314e+02 6.1184598184253332e+02
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17 -1.7474509810876184e+03 -6.0457148035538985e+03 -1.6485264046696857e+03
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18 4.4607104164218839e+02 3.4893057128797358e+02 -1.0683802675857785e+03
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19 2.6846560299595858e+03 -1.9604404111237598e+03 7.5179155996229490e+00
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20 3.1467440677839100e+01 -1.9394341540596773e+02 -1.5452870297451892e+02
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21 -4.8572604737843825e+01 -5.2368368433832586e+01 5.2006926244005250e+01
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22 -3.1057917866565498e+02 -3.6203364410569316e+02 -1.9818927476283139e+02
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23 -3.2519516257161484e+02 1.7981634008567814e+03 -1.0689607287024155e+03
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24 3.7024818762006720e+02 -1.0714406761271687e+03 -4.7575775136767851e+02
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25 1.5037085122622909e+03 6.9844106766958512e+03 3.2093828527254800e+03
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26 1.3948771623560078e+04 -1.2357848450183492e+04 -1.9266918517779883e+04
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27 -2.3736463612226107e+03 1.7097162179598649e+03 9.9541308990792004e+02
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28 8.2302550220349567e+03 -1.5285255401371560e+03 1.6767520845541123e+04
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29 1.2644427071474988e+03 3.0966783186225189e+03 1.2562218506756606e+03
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30 -6.1186918063634471e+02 3.2678985634374203e+02 3.1389427530948551e+03
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31 3.6223572246865859e+02 -3.9937104153443727e+02 7.4861364047401298e+02
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32 5.2799586554932908e+01 4.7896785990086244e+01 2.3701962771751898e+01
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...
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