93 lines
5.6 KiB
YAML
93 lines
5.6 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:02 2021
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epsilon: 5e-12
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skip_tests: single
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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: -8499.63392113313
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run_coul: 0
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run_stress: ! |-
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-9.0505794012029874e+03 -1.0710658449701059e+04 -9.5327589626093231e+03 4.4723194233718323e+02 2.5525028652344783e+01 2.7889354001643403e+02
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run_forces: ! |2
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1 8.9181493585528116e+01 7.4117765098455848e+01 -7.5600659996080566e+01
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2 3.5504007708258285e+01 1.2395985493188439e+02 3.6243818449130380e+01
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3 2.2253459706761106e+01 -3.0317376449423625e+02 -2.0882708187945472e+01
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4 -5.7837267461257376e+01 -1.2016560222021364e+02 -1.3585360042999787e+02
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5 -6.5790980281186037e+01 1.7674880032412040e+02 -3.7139959463496005e+01
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6 4.7442314036159647e+00 1.1969071216631691e+02 -1.3612255539195237e+01
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7 -2.2439921981442854e+01 8.1424499125082036e+01 7.4405667127915095e+01
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8 1.7302172336293147e+01 -1.2210695328947413e+02 -1.4391658640168856e+02
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9 -1.3493564056733933e+02 -8.6449795959426410e+01 -9.0870671611458121e+01
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10 -4.1472909083960104e+01 8.5363874611644903e+01 -8.9664340998876526e+01
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11 8.1970691805861975e+00 -2.6124787268827475e+02 1.5484618662330888e+02
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12 -1.0299712371160859e+02 -9.5182904370617919e+01 1.0818729012565038e+02
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13 1.0316223479666986e+02 -8.8402126601426176e+01 -6.1616519032366988e+00
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14 -6.2992364020111701e+01 1.7947646260581158e+02 5.7590134363666778e+01
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15 4.2789673620527653e+00 1.3625119475329782e+02 -2.2865741173238334e+02
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16 1.3484241992375871e+02 -5.2133721761864336e+01 6.8832151659618120e+01
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17 6.3552670260663930e+01 1.1349251249511239e+02 6.7062763432674402e+01
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18 -3.4160192448448946e+01 -4.0058193525461121e+01 -3.7035088818831817e+01
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19 3.4151012336087774e+01 -2.8234873032154206e+02 1.1502139136993751e+01
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20 -8.4429795069155304e+01 -1.1234690713845150e+02 1.2127204891217914e+02
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21 -3.1116054664800796e+01 2.4470255852116972e+02 6.2302333283627725e+01
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22 -8.1125389338242684e+00 -2.8294233716657050e+02 8.7686967195184895e+00
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23 4.9145179958297966e+01 -2.2599978277214525e+01 -1.1685674410494640e+02
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24 1.3933797756566020e+02 -8.8998440962988582e+01 1.6773113853318230e+02
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25 1.9473997782227215e+02 1.6285198139119129e+02 -7.3357308528016176e+01
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26 -7.1244747524647366e+01 -1.7775723762156744e+01 1.2295332984918392e+02
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27 -6.8405861813729643e+01 -1.9983927193638254e+02 -1.5649352966281651e+02
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28 1.1386449403331237e+02 1.5288111033473280e+02 1.0711344911207628e+02
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29 -1.5589095737875238e+02 2.7334995635119134e+02 -7.3713509299717632e+00
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30 -7.2844115618518089e+01 2.8628454877870684e+02 -7.7785434951246415e+01
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31 -1.0970292619122833e+02 4.7953049036282430e+01 2.2592160548062182e+02
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32 1.1011602877019264e+02 -8.2776556048699192e+01 -8.3473449549160065e+01
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...
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