94 lines
5.7 KiB
YAML
94 lines
5.7 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:03:08 202
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epsilon: 5e-13
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prerequisites: ! |
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pair kim
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pre_commands: ! |
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variable units index real
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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velocity all scale 100.0
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input_file: in.metal
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pair_style: kim ex_model_Ar_P_LJ
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pair_coeff: ! |
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* * Ar Ar
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extract: ! ""
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natoms: 32
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init_vdwl: 9544.77366960673
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init_coul: 0
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init_stress: ! |2-
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4.2681474951103082e+04 4.1812800018462563e+04 3.9208217026719001e+04 2.5418499619653585e+03 -1.1544917751472767e+02 -1.1259648982312044e+03
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init_forces: ! |2
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1 3.8477182728760900e-01 5.5033627709562882e+02 1.3757773217357607e+02
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2 -1.4260003867700962e+02 -5.7915652237933512e+02 3.5917154945930150e+02
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3 -3.6202680960964864e+02 1.6691354770667963e+03 -4.4106992572585341e+02
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4 1.4022082916544704e+02 -8.2480922394100233e+01 -3.5994323347253760e+02
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5 6.4626015888652807e+02 1.2892505014253993e+03 1.9788559724131977e+02
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6 3.3508194859885270e+02 1.8043402940560696e+02 -8.9565052985545947e+01
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7 -5.8109091709591451e+02 7.7111791246321911e+02 -9.6947026564228068e+01
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8 -5.5804483864727445e+02 -4.5631513549786138e+02 4.3037831826946314e+02
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9 1.4088620580576497e+02 -3.9802962247519855e+02 -2.2625871587443422e+02
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10 -3.8512756480431403e+02 -1.4164312739407205e+03 -9.4744808353760584e+02
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11 -2.9088505088331590e+02 -3.6920957225056787e+02 3.3277781801686126e+02
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12 3.3832844950696096e+02 -7.6889434933120060e+02 -4.8111513149869353e+01
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13 -1.6932063231968840e+02 1.6943264107228578e+02 -3.6697135112878425e+02
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14 4.6899110291986136e+02 -1.4554145736386951e+02 6.1215540556395183e+02
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15 -2.4236270425276197e+02 2.4325275755740299e+02 -2.0624928206210888e+02
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16 8.9413892644044279e+02 -7.5000156342548848e+02 3.1166788829036278e+02
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17 3.7941156183711888e+02 1.0852893564649166e+03 -7.3395653864077786e+01
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18 -1.3705615181743487e+03 -4.0919510297263815e+02 -6.1451354989631784e+02
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19 -1.4558850310561052e+03 -8.3359318129036365e+02 2.9587350146047879e+02
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20 1.7522825119880125e+02 1.4576365850454758e+02 -2.7885529748506332e+02
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21 1.4183059210086590e+03 4.9872119838800330e+02 3.1829297474750547e+01
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22 4.0903287222016701e+01 -5.9301693069673263e+02 -1.1490870247335245e+02
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23 5.2199782475158827e+02 1.1603374432486414e+03 -6.6705844700018770e+02
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24 1.2501859210183752e+03 8.9819327307267781e+02 7.3921389389236242e+02
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25 5.4052323530822639e+02 -6.1259691032241301e+00 -3.8029510931201463e+02
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26 -5.3254950892256170e+02 -1.4042444517351350e+03 1.1606884142403685e+03
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27 4.2237055885890567e+02 -1.0399968681780302e+02 -2.3114465369390693e+01
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28 2.8523045603098296e+01 5.0568023564496025e+02 6.2771096493568166e+02
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29 5.5191390894188123e+02 9.7352626190907984e+02 -2.3122415095847735e+01
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30 -3.0327485980861826e+02 -2.4995256045088931e+02 -7.3294648144296673e+02
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31 -1.4519981131932030e+02 -9.6219346984929757e+02 6.2610179331203506e+02
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32 -1.7547266233289331e+03 -6.1208925134474191e+02 -1.7225786789032620e+02
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run_vdwl: 8142.86347823301
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run_coul: 0
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run_stress: ! |2-
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3.6512836406529568e+04 3.5682959231644767e+04 3.4412688212733083e+04 5.6189168789619612e+02 -4.2481744530021876e+02 -2.7757612048066983e+02
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run_forces: ! |2
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1 3.8311178201527490e+01 3.7585505820468717e+02 1.9757405602027183e+02
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2 -1.1844938311612088e+02 -4.8043072698138155e+02 2.6367640059751051e+02
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3 1.6394272961661102e+01 5.1459709359786723e+02 -2.2410940390911816e+02
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4 -1.2123576871167595e+01 5.7230471179062107e+01 -3.6755163706867410e+02
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5 1.9019221167642178e+02 5.9188097374321762e+02 2.5937000791455858e+02
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6 2.7749005927676541e+02 2.7070305503307389e+02 5.4435429295621752e+01
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7 -2.3248100140275349e+02 4.8692460296490441e+02 -9.0300509228150020e+01
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8 -4.6217800508481992e+02 -2.4728904225365955e+02 2.4932907579824641e+02
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9 1.3410284012343629e+02 -4.5292826338971150e+02 -2.2837675291250582e+02
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10 1.4530863161708237e+02 -6.1548549380597399e+02 -4.4351502319678036e+02
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11 -1.9905554659594321e+02 -3.4355930770064487e+02 2.6024953200842936e+02
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12 2.1297433997392667e+02 -3.1511715502482247e+02 -3.7424526203262970e-01
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13 -1.9858682569721589e+02 6.2921524082363248e+01 -1.8923705324648364e+02
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14 3.4936578580200324e+02 1.4705518493498701e+02 1.4681698599118570e+02
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15 -2.0809244623647521e+02 8.8205393968163847e+01 -1.7752026872007139e+02
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16 2.4667648947202227e+02 -4.3646506456558359e+02 1.9509665141012698e+02
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17 2.2933295377749576e+02 6.4104261620752254e+02 -1.5109148422048989e+02
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18 -5.3873169918198187e+02 -2.1414201422664937e+02 -2.2591007177963030e+02
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19 -5.6749230460543004e+02 -2.3262620380132645e+02 1.4653470321239266e+02
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20 1.8566973366457043e+02 1.9886588256575220e+02 -2.5638815554492624e+02
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21 6.4315092325143962e+02 1.1769325522370647e+02 1.5604863509821035e+02
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22 1.0456347574328095e+02 -3.8942876050459927e+02 -1.8071881199705481e+02
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23 6.6909907479213516e+01 3.7541449768966930e+02 -4.8604534485921107e+02
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24 3.2350923515305857e+02 4.3061844958850605e+02 3.4567879113227229e+02
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25 2.9838327588701031e+02 1.1949893200293532e+02 -2.0664284065675889e+02
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26 -1.1939442342364089e+02 -4.2106384870953508e+02 4.7864310208661647e+02
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27 2.3139600604144570e+02 -1.9507445898605204e+02 -5.7759462960585992e+01
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28 -1.5102708891629663e+02 3.2948188463592419e+02 4.0741095434709365e+02
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29 1.7422582608172320e+02 4.1663882828588106e+02 8.1276076778305784e-01
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30 -1.5395003064183584e+02 -1.7108751552799220e+02 -2.7454144789634552e+02
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31 -1.2523565393832922e+02 -5.7496227934489946e+02 3.8415001989069390e+02
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32 -7.8115916047207691e+02 -1.3496756908539183e+02 1.4255407887805275e+01
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...
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