93 lines
5.3 KiB
YAML
93 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:49 2021
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair lj/cut/soft
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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: lj/cut/soft 4 6.0 8.0
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pair_coeff: ! |
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1 1 0.02 2.5 0.64
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2 2 0.005 1.0 0.64
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2 4 0.005 0.5 0.64
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3 3 0.02 3.2 0.64
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4 4 0.015 3.1 0.64
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5 5 0.015 3.1 0.64
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extract: ! |
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epsilon 2
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sigma 2
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natoms: 29
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init_vdwl: -0.0428396313094945
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init_coul: 0
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init_stress: ! |-
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-3.7150294178485088e-02 -4.4269784260765020e-02 -3.3385877908707000e-02 3.9789543272128278e-03 1.2200860941829079e-02 5.0820551468292834e-03
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init_forces: ! |2
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1 4.9224162524551477e-03 2.8291375761555464e-04 6.2921883367334115e-04
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2 1.7272698038469888e-05 -1.1415851814696374e-03 -5.2312656177721988e-06
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3 1.4264025019128102e-03 1.0670241246148614e-03 8.8823185996196792e-04
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4 -1.5351582371946068e-04 -6.6464966374252938e-04 -5.2747022361288671e-04
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5 4.2651282018340729e-04 -1.7751836672482975e-03 9.8138832433461003e-05
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6 4.3197974448043411e-03 -1.3553385964794743e-03 -1.3373791140605681e-04
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7 4.3589904051316976e-04 9.2466450350160115e-04 -1.6552397633194191e-03
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8 -2.1083557855005497e-03 3.6409278802919209e-03 -9.8323436709351090e-04
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9 -1.1703129917679830e-04 4.1134378010949257e-04 -9.7055655087463846e-04
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10 8.6106886415306702e-04 1.4154833814180021e-03 -1.2696443501403409e-03
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11 3.2589582731943652e-04 5.0580076521930631e-05 -1.0017587887941793e-04
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12 -7.1123025510864578e-04 1.0007821424977271e-03 2.3552928880589524e-04
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13 -8.4725202507300612e-04 -5.5420138607068046e-04 4.7878510903822562e-04
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14 -1.3737975460143903e-03 -1.5855292841502049e-04 1.2088359918586715e-03
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15 -1.3520114228393171e-03 -1.8662678991490016e-04 2.9161125371913917e-04
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16 -4.0093144958594642e-04 8.2601667166526827e-04 -1.4339054243482222e-03
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17 -6.6674449131672443e-04 3.0050765302101507e-04 8.3850599216460841e-04
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18 -2.7837913646803583e-03 -5.0375159218276058e-03 4.5434665115820254e-03
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19 4.6855856198187366e-05 -4.5245890977836599e-05 2.8737799426088435e-04
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20 -1.5950612939602811e-04 -1.6443955238598627e-04 6.3034524618327722e-05
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21 -1.5545638660773022e-03 1.7249552099503390e-03 1.7682539203786847e-03
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22 3.5872282225024178e-05 7.4026897323901746e-05 -9.8287608927810396e-06
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23 -6.1795224018303338e-05 3.0466099928041098e-05 -4.9779152596896726e-05
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24 -1.3080854318081583e-03 -1.5329920425676952e-03 -2.6335396655026966e-03
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25 -3.7697708475401746e-04 -1.9022048335981935e-04 -7.2640697457896264e-04
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26 -9.2571330695605020e-05 1.3904158824119836e-06 -1.1513624972069054e-04
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27 1.1801272518921629e-03 8.4343877491515880e-04 -6.0291518540734278e-04
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28 5.0297112779360527e-05 9.5876022121673079e-05 -2.0039893686618438e-05
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29 1.9742577290027754e-05 1.1615471308058326e-04 -9.4148494816978075e-05
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run_vdwl: -0.0428351033601986
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run_coul: 0
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run_stress: ! |-
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-3.7143510580415713e-02 -4.4273572202555178e-02 -3.3391348752582796e-02 3.9866884723237378e-03 1.2191704594944272e-02 5.0749603414497867e-03
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run_forces: ! |2
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1 4.9179753566963623e-03 2.7880489306387872e-04 6.2451091398125981e-04
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2 1.5854909784693434e-05 -1.1402946851361111e-03 -5.2217988611027067e-06
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3 1.4279481248264962e-03 1.0683802571273572e-03 8.8606581800090031e-04
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4 -1.5012931965780379e-04 -6.6185551501038832e-04 -5.2517397188308528e-04
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5 4.2578739735561495e-04 -1.7745394639823119e-03 9.8868837644475391e-05
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6 4.3235868463184857e-03 -1.3586411567116225e-03 -1.3396944270398250e-04
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7 4.3753444912876337e-04 9.2607441416307171e-04 -1.6528191277804705e-03
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8 -2.1201753422247609e-03 3.6349084228465339e-03 -9.8211911947676338e-04
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9 -1.1587242802233657e-04 4.1035529809133162e-04 -9.6935890809456268e-04
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10 8.6095630567445815e-04 1.4173796945384117e-03 -1.2701531539121924e-03
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11 3.2603200746467203e-04 5.1885777228767506e-05 -1.0016376375038365e-04
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12 -7.1482775893599013e-04 9.9824809293107383e-04 2.3529271298241682e-04
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13 -8.4365866469579521e-04 -5.5321455402244663e-04 4.7712890865149910e-04
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14 -1.3726007294188477e-03 -1.5879826923401145e-04 1.2072958162163724e-03
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15 -1.3469908790780011e-03 -1.8203963229455804e-04 2.8970371756166779e-04
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16 -4.0108174617012722e-04 8.2623100851197636e-04 -1.4325148797109583e-03
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17 -6.6549024650506606e-04 2.9991925168686666e-04 8.3898344933492686e-04
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18 -2.7843338894779721e-03 -5.0381414640097294e-03 4.5449454846909244e-03
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19 4.5445732970835383e-05 -4.6532019157102453e-05 2.8777033593681425e-04
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20 -1.5787395375523576e-04 -1.6303764211468081e-04 6.3060612117585104e-05
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21 -1.5547242092208281e-03 1.7263932864537283e-03 1.7680189528462462e-03
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22 3.5591731252474187e-05 7.3726925789800106e-05 -9.5979872417651088e-06
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23 -6.1732560714860052e-05 3.0337632776569072e-05 -4.9360526912293699e-05
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24 -1.3087697637068068e-03 -1.5319050774376809e-03 -2.6346755697571412e-03
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25 -3.7512947791779592e-04 -1.8922680576827743e-04 -7.2416326476211642e-04
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26 -9.3460624522841837e-05 2.5432353610204029e-07 -1.1542588855396935e-04
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27 1.1802069090204258e-03 8.4376995195380167e-04 -6.0324467398612522e-04
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28 5.0738209800477895e-05 9.5805573030583130e-05 -1.9585067238333448e-05
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29 1.9193613731309914e-05 1.1575148114906841e-04 -9.4098415339843714e-05
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...
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