89 lines
5.2 KiB
YAML
89 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:57 2021
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epsilon: 1e-12
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prerequisites: ! |
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atom full
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pair zbl
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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pair_style: zbl 6.0 8.0
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pair_coeff: ! |
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1 1 6 6
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2 2 7 7
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3 3 2 2
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4 4 8 8
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5 5 8 8
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extract: ! ""
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natoms: 29
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init_vdwl: 7659.78864729282
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init_coul: 0
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init_stress: ! |2-
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1.0415582590870607e+04 7.6650834162083220e+03 1.0439252856553290e+04 2.5596048044422173e+03 3.0124819851995339e+03 3.1820337888462433e+02
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init_forces: ! |2
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1 -2.2542994003957543e+02 -5.1060098681617667e+01 4.0347857424780489e+02
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2 3.4577083359698162e+02 3.3685520680037718e+02 -3.5822575606113577e+02
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3 6.7803524822805150e+02 3.5041605742952918e+01 -3.5973365717787033e+02
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4 -8.1435483737017864e+02 2.2040302503488724e+02 -5.9600496971807377e+02
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5 -2.1098149794828873e+02 -3.3211419169403018e+02 1.0436613835448372e+03
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6 -8.2890414951676959e+01 1.2662872377402863e+02 4.4419168854059973e+02
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7 -3.4933561767489557e+01 -1.2862615656113786e+02 -7.5679157616565556e+02
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8 -1.4121263369322625e+02 -1.1033902272425101e+02 -3.6118069120365419e+02
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9 9.6548819116815508e+01 2.0268102520680853e+02 6.9609771093543122e+02
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10 8.2081861458362894e+01 2.1490650712233170e+02 6.7445716255836055e+02
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11 -2.7501689233760135e+02 -6.4133498620939258e+02 -8.2553901088867485e+02
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12 -2.3615488711480938e+02 -3.7888289335691354e+02 4.2996850297343212e+02
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13 9.8935291305371584e+02 -3.9189750474549146e+02 1.7018311700058804e+00
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14 -3.2832071820042842e+02 9.7497535588805903e+01 -1.0618621904436229e+03
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15 2.3055758343906216e+01 1.0120518405325419e+03 3.8891597588280223e+02
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16 3.2227084064879330e+02 -3.2695798347441854e+02 -3.9821352740167811e+02
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17 -1.9854909421955128e+02 1.0232019867884715e+02 6.4706977243713209e+02
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18 -1.1566572082702035e+02 -5.0501643104534077e+02 1.7898174341428191e+03
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19 -1.0355702113877055e+03 -6.8475355459343962e+02 -1.1421488215661611e+03
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20 1.1567674196196679e+03 1.2055449851050330e+03 -6.6488194022913558e+02
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21 -5.1058544802526296e+02 -6.2261629140978403e+02 1.8034429453697849e+03
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22 -1.0303570756215665e+03 -2.8539796910931136e+02 -1.4390448865116666e+03
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23 1.5447003640765877e+03 9.0276889248204111e+02 -3.6857689984703075e+02
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24 3.7449672053766920e+02 -1.6372851095368626e+03 9.3992532704319444e+02
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25 -1.3650957109281208e+03 1.2266441813281180e+02 -1.1043056560675363e+03
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26 9.9428420996192301e+02 1.5187168737580159e+03 1.7245912236800172e+02
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27 2.8071648439996488e+02 -1.7944615572570910e+03 6.4638439317319535e+02
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28 -1.4822931703357754e+03 5.2788334997428888e+02 -9.7294220179957915e+02
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29 1.1993303417258362e+03 1.2647795624653104e+03 3.2787996069407274e+02
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run_vdwl: 7354.46773228783
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run_coul: 0
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run_stress: ! |2-
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1.0013885258522969e+04 7.4142306464809189e+03 1.0129116432148794e+04 2.4013899531618986e+03 2.8619465741008166e+03 3.1548199080913969e+02
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run_forces: ! |2
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1 -2.1964026841032555e+02 -4.7234074031128642e+01 3.9447605671260231e+02
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2 3.3823489174046506e+02 3.3060495237876921e+02 -3.4909048370845267e+02
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3 6.4685417372011796e+02 3.4155202880193968e+01 -3.4174114126656468e+02
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4 -7.8636608717163301e+02 2.1116526508162781e+02 -5.7402049394393225e+02
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5 -2.0592641259710490e+02 -3.1948415325376283e+02 1.0031850248504331e+03
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6 -8.1882893400670710e+01 1.2476197042773522e+02 4.3622252572363595e+02
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7 -3.5213767307761508e+01 -1.2723175258439858e+02 -7.4725473313603186e+02
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8 -1.3797315181953186e+02 -1.0667979260487471e+02 -3.4719880941196129e+02
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9 9.3159158688188953e+01 1.9852861539466952e+02 6.7969874493271277e+02
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10 7.4695004039795307e+01 1.9549958922326650e+02 6.3962695471886514e+02
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11 -2.6505553984641926e+02 -6.1810315751406802e+02 -7.8981179237467131e+02
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12 -2.2346838083276788e+02 -3.6199049551848668e+02 4.0605240658339346e+02
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13 9.5587584380171472e+02 -3.7492941562796443e+02 4.0805962837945048e-01
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14 -3.1069707611253369e+02 9.5117789303193206e+01 -1.0209392058202187e+03
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15 2.3071061809145419e+01 9.7760385712320067e+02 3.7462314574853553e+02
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16 3.2004032451991884e+02 -3.2579940900810800e+02 -3.9361728625224595e+02
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17 -1.9645819266557575e+02 1.0114769018445848e+02 6.4130619645861555e+02
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18 -9.0902384665251375e+01 -4.5650524026929924e+02 1.6740149613103997e+03
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19 -9.7189381502626054e+02 -6.4245968864884060e+02 -1.0761175420746144e+03
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20 1.0683318533033168e+03 1.1147497688890060e+03 -6.1516206221046548e+02
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21 -4.7823778180174588e+02 -5.8003797951613853e+02 1.6903621008493662e+03
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22 -9.6233115523949709e+02 -2.6660425100288847e+02 -1.3469332514089249e+03
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23 1.4443299243683423e+03 8.4139011025108914e+02 -3.4761086309865806e+02
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24 3.5961549568150497e+02 -1.5399143881018006e+03 8.8843768689705325e+02
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25 -1.2856259401506550e+03 1.1768761084036100e+02 -1.0419848986287443e+03
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26 9.2973303483051620e+02 1.4263752465428192e+03 1.6173146504057354e+02
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27 2.6192087563564087e+02 -1.6858700886083643e+03 6.0207113463710118e+02
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28 -1.3836989194119137e+03 4.9654891848146218e+02 -9.0784312494212747e+02
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29 1.1195101243209804e+03 1.1875072992882710e+03 3.0710922418594498e+02
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...
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