forked from lijiext/lammps
101 lines
5.6 KiB
YAML
101 lines
5.6 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Mon Aug 10 16:47:40 202
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epsilon: 3e-13
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prerequisites: ! |
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atom full
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pair hybrid/overlay
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pair coul/long/soft
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pair lj/cut
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: hybrid/overlay coul/long/soft 4.0 6.0 8.0 lj/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5
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2 2 lj/cut 0.005 1.0
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2 4 lj/cut 0.005 0.5
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3 3 lj/cut 0.02 3.2
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4 4 lj/cut 0.015 3.1
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5 5 lj/cut 0.015 3.1
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* * coul/long/soft 0.23
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extract: ! |
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lambda 2
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scale 2
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natoms: 29
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init_vdwl: 8.07036960332133
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init_coul: 0.250616636637181
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init_stress: ! |2-
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3.3318331341780379e+01 4.0258582287659699e+01 2.6723566043088852e+01 -3.2839183131153762e+00 -8.9320581791877558e+00 -1.7911132107077634e+01
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init_forces: ! |2
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1 -1.2664775714938474e-02 2.6532332250218386e-02 8.8675235967460402e-03
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2 2.2881614624250101e-03 -3.4718325274176861e-03 -5.6923674871682400e-03
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3 -1.0366459654154854e+01 1.0666349339503686e+01 6.9464292526455500e+00
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4 -5.9689442718514789e-06 -2.7564986122111640e-05 -2.0090962250850290e-04
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5 -7.8024804119438665e-04 6.4214274105036176e-04 -4.1327552517583506e-04
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6 1.0314488630148473e+01 -1.0616776978871707e+01 -6.9580626725994152e+00
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7 7.0613584193556572e-03 5.8490065623709271e-03 4.8384847696894906e-03
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8 1.1781716921971410e-02 -2.4449721450384689e-02 -5.0095864748099283e-03
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9 2.3382357298030276e-03 -4.9795743974983360e-03 4.7253558082075466e-03
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10 -2.6590360258707150e+01 -2.4970276351674769e+00 -3.1129601743694533e+00
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11 -7.3134792923597173e-04 1.9032215032672836e-03 -9.3256681902429458e-04
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12 1.7392504041553195e+01 1.6614500294616306e+01 -1.1525610409038258e+01
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13 -4.4725111516160211e-04 6.6683414109912768e-05 -3.9496633116822952e-04
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14 -9.2661730373943922e-04 1.0140352410632476e-04 3.6534949992148079e-04
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15 2.9024791889284857e-04 -6.6951656531770280e-04 -1.6089489608169978e-03
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16 9.2550930968778164e+00 -1.4172764303211066e+01 1.4650722766335498e+01
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17 -7.1372956122013505e-03 1.1866425429197226e-02 -1.0987945058536855e-02
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18 -4.6110042616733940e-03 -3.6918674054879285e-03 3.9200722210762330e-03
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19 -8.3531902264878861e-04 -3.4187691542251252e-03 1.1970472261388270e-03
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20 4.8722089844996472e-05 -9.0967451046265909e-04 5.8029083649897167e-04
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21 -1.1990806097734185e-03 2.6709175185908756e-03 -3.6321508238329304e-05
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22 5.3880228206077779e-05 -9.1632610286722675e-04 4.5622118470204064e-04
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23 3.2985381911583767e-04 -9.5991952060535976e-04 5.6180196557683779e-04
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24 5.6668048368229014e-04 2.3650235314503863e-03 -8.5981331877763186e-04
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25 -1.2694754165569323e-03 -1.2688103177448281e-03 -4.7551120820740658e-04
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26 -7.2960242884551047e-05 -1.4230179247312527e-03 5.6686642501669303e-04
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27 -1.4965727761262813e-03 2.5382973054268645e-03 -1.1621717469704692e-03
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28 5.3244608348053033e-04 -1.5238550051417405e-03 6.4940813491634836e-04
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29 1.6207581161454922e-03 -1.1057207815271884e-03 5.2719941898918515e-04
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run_vdwl: 7.26365406475285
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run_coul: 0.248568703723301
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run_stress: ! |2-
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3.0455458551527069e+01 3.6060658785946110e+01 2.3963060954014825e+01 -3.0917610764641701e+00 -8.3692413122878833e+00 -1.5762259681730853e+01
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run_forces: ! |2
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1 -1.2241448393434258e-02 2.5678835346021285e-02 8.6551025659508465e-03
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2 2.2141682262831661e-03 -3.4548192779372483e-03 -5.6358894590200119e-03
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3 -9.5274258203311106e+00 9.7780244611750256e+00 6.3165209597242820e+00
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4 -3.2811588830172249e-06 -2.6819228515587412e-05 -2.1518475973500507e-04
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5 -7.7415759108086647e-04 6.4407102146438666e-04 -4.0525139680045488e-04
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6 9.4737117718410655e+00 -9.7260810517073768e+00 -6.3285042083939871e+00
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7 7.0425307253221521e-03 5.7709245539115696e-03 4.7653372189467146e-03
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8 1.1398612415401431e-02 -2.3627301955902472e-02 -4.8618995958358531e-03
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9 2.3359916535966785e-03 -5.0329472804706947e-03 4.7522391301401462e-03
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10 -2.3734753080885344e+01 -2.4097202312244441e+00 -2.5316780905568450e+00
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11 -7.2829817664630018e-04 1.9125242121991804e-03 -9.2494743303999445e-04
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12 1.5659329657060242e+01 1.4751610959352956e+01 -1.0328793684751705e+01
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13 -4.4580690123627005e-04 4.5558037008791715e-05 -3.8438956158700824e-04
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14 -9.5984490482516126e-04 7.9693734429197576e-05 3.5395752765417639e-04
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15 3.1625630081963450e-04 -6.6553770631136617e-04 -1.5826845213627427e-03
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16 8.1343632186169703e+00 -1.2399514212841058e+01 1.2873016002623592e+01
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17 -7.1074247952365261e-03 1.1926215502945592e-02 -1.1009929932674739e-02
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18 -4.5970055016503111e-03 -3.6143197105911154e-03 3.9584488744033308e-03
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19 -8.3200916550028306e-04 -3.4741972394973001e-03 1.2266616877061479e-03
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20 7.4081426229622829e-05 -8.7350906552230933e-04 4.9764218126009034e-04
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21 -1.1906009089604943e-03 2.5756563144885654e-03 -4.2302404729008136e-07
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22 8.1412767645127314e-05 -8.7201669043244362e-04 4.3407541600694560e-04
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23 3.0266704925954112e-04 -9.3347119735523009e-04 5.3885441015159310e-04
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24 5.4003503505448407e-04 2.3414457884219351e-03 -8.7864315011120843e-04
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25 -1.1998517807961144e-03 -1.2195798451887995e-03 -3.9268574712746714e-04
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26 -9.4397579697665411e-05 -1.4188935351813869e-03 5.4472747495768327e-04
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27 -1.5112178836960491e-03 2.5509163238533351e-03 -1.1115968431743000e-03
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28 5.6209546531181933e-04 -1.5103589786084138e-03 6.2212850427396894e-04
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29 1.5917473748970931e-03 -1.1219938783333908e-03 4.9337178773007230e-04
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...
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