forked from lijiext/lammps
94 lines
5.2 KiB
YAML
94 lines
5.2 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 3 07:56:59 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair ufm
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: ufm 8.0
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pair_coeff: ! |
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1 1 45 1
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2 2 2.5 0.5
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2 4 1.25 0.3
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3 3 90 1.2
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4 4 50 1.2
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5 5 50 1.2
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extract: ! |
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epsilon 2
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sigma 2
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scale 2
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natoms: 29
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init_vdwl: 15.9448178985075
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init_coul: 0
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init_stress: ! |2-
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1.9732282556036175e+01 1.9835191003877362e+01 2.7171236603180098e+01 -6.0276271530964340e+00 2.5967187784084929e+00 -8.1372045900773349e-01
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init_forces: ! |2
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1 4.5504248628334903e-01 3.4810456499439786e+00 2.2933676689669587e+00
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2 7.6305168829957026e-01 6.3530317978445050e-01 -8.9036825876478831e-01
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3 -1.8690601375791762e+00 -2.1645243477399765e+00 -6.8190730045491799e-01
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4 -4.9060182878861497e-01 6.5876976602437076e-02 -3.5503868870755761e-01
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5 -2.0102869525213915e-01 -3.8949773372359570e-01 6.2535384203678079e-01
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6 -2.6274409039041418e+00 2.4336497785248898e+00 1.0369661611270873e+00
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7 -1.3560259995068289e+00 -1.2772656392333670e-01 -7.1023140339542641e+00
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8 -6.4025705488694629e-01 1.0679865652191836e-01 4.5451315353321204e+00
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9 2.9507058002930570e-01 3.4981430259329627e-01 1.3803472304944715e+00
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10 1.6374694484178089e+00 -3.0558458419429053e+00 -1.3354748713256701e+00
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11 -1.0758177441827732e-01 -3.4994788188976184e-01 -5.1197568645668567e-01
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12 2.5492171186156019e+00 6.5886771199024263e-01 -1.0862959541524593e+00
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13 4.7621167365961320e-01 -1.8587205385870362e-01 -1.0222940193228331e-02
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14 -1.7603608882946584e-01 4.3504499871130406e-02 -5.0281518244465484e-01
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15 4.5361490089936077e-02 5.1848034510437291e-01 1.5415051650370429e-01
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16 2.1328814585282205e+00 -2.1866672606821682e+00 -2.4060706185663778e+00
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17 -8.9999804484173351e-01 1.4743507307760853e-01 4.8534606303597769e+00
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18 1.2106041473247691e-02 1.8842262895887824e-02 -8.5584514737465592e-03
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19 -1.3385261603705734e-04 -1.1135664238248275e-04 -4.7773605824832037e-05
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20 1.4175280884626526e-04 1.2599331315280051e-04 1.4735526619335452e-05
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21 -3.0992491483280571e-01 -3.7873259082555194e-01 1.1107164955435957e+00
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22 -5.3868102728249767e-01 -1.3058785720297120e-01 -8.4490111696627568e-01
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23 8.4861881376462789e-01 5.0930289141035923e-01 -2.6583104815819147e-01
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24 2.3873703064906404e-01 -1.0027550706486636e+00 5.8324803300429706e-01
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25 -7.6174385767345199e-01 1.2255216806610444e-01 -6.4030765955815661e-01
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26 5.2462722077066415e-01 8.8068125955598875e-01 5.9367518146113858e-02
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27 1.6145714500530384e-01 -1.1022323446883984e+00 3.9068430664596004e-01
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28 -8.1023255837556163e-01 3.4809165087801702e-01 -5.4818142230389000e-01
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29 6.4875279039251865e-01 7.5412850363458084e-01 1.5750233339920508e-01
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run_vdwl: 15.8616853432207
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run_coul: 0
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run_stress: ! |2-
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1.9704622560525500e+01 1.9754158723084281e+01 2.6918293581501548e+01 -5.9193995790449732e+00 2.5978531689912998e+00 -6.8056943099087752e-01
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run_forces: ! |2
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1 4.6903795102238893e-01 3.4471790043074155e+00 2.2640326341430215e+00
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2 7.6427680253286634e-01 6.4702697653716934e-01 -8.6215350378922051e-01
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3 -1.8902490585622824e+00 -2.1559409924348119e+00 -6.9086875111459189e-01
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4 -4.7430793207488930e-01 6.2813433399308227e-02 -3.5076010872032221e-01
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5 -1.9879364631586235e-01 -3.8501258616973499e-01 6.1824037742347249e-01
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6 -2.5716612036374440e+00 2.4177563896101719e+00 1.0062676333138174e+00
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7 -1.3347634312538770e+00 -1.4511347465531174e-01 -6.9675921787319837e+00
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8 -7.1498788348429509e-01 1.5391724346667593e-01 4.4685151545430370e+00
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9 2.9615072254263686e-01 3.3708016766855387e-01 1.3713681175110519e+00
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10 1.6655332876219688e+00 -3.0788062316905531e+00 -1.3504181585572872e+00
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11 -1.0306905364905536e-01 -3.3356589147782040e-01 -4.8759025549290741e-01
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12 2.5169000137107895e+00 6.4582882727212410e-01 -1.1056167824067793e+00
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13 4.7054556829988514e-01 -1.7465871278068992e-01 -8.8125330381007318e-03
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14 -1.7032572507595736e-01 3.5259835099716995e-02 -4.8334906008812817e-01
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15 4.2767520433916968e-02 5.2350958298539818e-01 1.6209825101785580e-01
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16 2.1143962306578636e+00 -2.1840227122816378e+00 -2.4240301278985545e+00
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17 -8.9533735300142869e-01 1.6722226177508540e-01 4.8470364684175822e+00
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18 1.2261297596017708e-02 1.9073134618042799e-02 -8.6622912414690278e-03
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19 -9.2155271780368733e-05 -7.6243732200517104e-05 -3.8917607684509680e-05
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20 8.7189700241686489e-05 7.8281328511723715e-05 9.4703340946688672e-06
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21 -3.1869976742612299e-01 -3.5843123331627225e-01 1.1070634590860970e+00
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22 -5.5867106087024820e-01 -1.4541411463906775e-01 -8.4593741645822229e-01
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23 8.7738409629915826e-01 5.0382698964562944e-01 -2.6114213167044648e-01
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24 2.6498504176502491e-01 -1.0258227472014936e+00 6.0360128434208293e-01
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25 -8.0774237261472659e-01 1.1152388846740779e-01 -6.8104225005845753e-01
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26 5.4439728655438058e-01 9.1478096833295830e-01 7.9776496092276342e-02
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27 1.7993245937868463e-01 -1.1162011028189709e+00 3.7656761514775627e-01
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28 -8.3013122622639413e-01 3.5173620238034337e-01 -5.5033868810132658e-01
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29 6.5017640134854016e-01 7.6445285630405291e-01 1.7377619360333854e-01
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...
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