forked from lijiext/lammps
100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 10 Mar 2021
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date_generated: Thu Apr 1 12:40:49 202
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epsilon: 5e-13
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prerequisites: ! |
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atom full
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pair mm3/switch3/coulgauss/long
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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 16
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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: mm3/switch3/coulgauss/long 8.0 2.0
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pair_coeff: ! |
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1 1 0.02 2.5 1.0
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2 2 0.005 1.0 0.7
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2 4 0.005 0.5 0.7
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3 3 0.02 3.2 1.3
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4 4 0.015 3.1 1.2
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5 5 0.015 3.1 1.2
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extract: ! |
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epsilon 2
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sigma 2
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gamma 2
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cut_coul 0
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natoms: 29
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init_vdwl: 38.1287498820824
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init_coul: 262.631410551483
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init_stress: ! |-
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-9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02 3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
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init_forces: ! |2
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1 2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
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2 -1.8468129835801221e+01 -1.7027856421838862e+01 2.0713360489903284e+01
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3 1.0001881406750512e+01 5.9235891391581845e+01 2.4372336084088403e+01
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4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
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5 -3.6934400978815565e+00 -4.0696597085993824e+00 3.8826789611765924e+00
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6 7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
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7 -2.1177650577773125e+01 2.8793163867818368e+01 1.2529350475732382e+02
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8 -2.1450096906263081e+01 1.0356391487008732e+01 -2.8955418913514073e+01
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9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
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10 -5.3511691030159355e+01 6.0900975401823587e+01 1.8391820698964121e+01
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11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
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12 2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
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13 3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
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14 -2.5357429751907436e-02 9.3547306506041328e-01 -4.9468892490621892e+00
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15 4.2707741612200945e+00 4.7941151727292111e+00 -1.2015238312568339e+00
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16 -3.6573745369001358e+01 1.8565540172135101e+01 1.1446966581907569e+02
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17 4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
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18 2.6570103088653938e+00 6.2826342874977836e+00 -1.0356880920834588e+00
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19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
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20 2.3243806398348510e+00 1.6918060433951427e+00 1.0886287880838207e-01
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21 8.8572291262962786e+00 1.1602893764611768e+01 -3.0057629738908702e+01
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22 1.2429503818390431e+01 2.1605538409495715e+00 2.1808497451102578e+01
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23 -2.1432718024616804e+01 -1.3678273926219282e+01 8.4081118535203938e+00
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24 -3.9016919979164766e+00 2.9074424960765882e+01 -1.3996422102746218e+01
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25 1.7462839220414320e+01 -4.6818055105547502e+00 1.5548837113535589e+01
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26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
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27 -7.1989694398744213e+00 3.0862600181437756e+01 -1.2113492591495778e+01
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28 2.1728883036290242e+01 -1.1241488592261051e+01 1.5185682250007966e+01
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29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
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run_vdwl: 37.735102831577
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run_coul: 262.634996567417
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run_stress: ! |-
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-9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02 2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
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run_forces: ! |2
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1 2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
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2 -1.8527112685977595e+01 -1.7111767435468980e+01 2.0691356245503808e+01
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3 1.0099461000123771e+01 5.9365749899001820e+01 2.4423492074447349e+01
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4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
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5 -3.6935769629718820e+00 -4.0701894718259650e+00 3.8892346120926988e+00
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6 7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
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7 -2.1146520723115522e+01 2.8805359357005347e+01 1.2508940510400312e+02
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8 -2.1038406658511651e+01 9.9856753020536395e+00 -2.8916677199745425e+01
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9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
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10 -5.3760826866916233e+01 6.1170224662661617e+01 1.8495907188455345e+01
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11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
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12 2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
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13 3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
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14 -4.1270221660368221e-02 9.3253524130353482e-01 -4.9663546372704301e+00
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15 4.2930244204525003e+00 4.8016875903370053e+00 -1.2067983339497499e+00
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16 -3.6783955303667234e+01 1.8760441796324653e+01 1.1514035663250905e+02
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17 4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
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18 2.6593320216432965e+00 6.2866046080770897e+00 -1.0406402388907743e+00
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19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
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20 2.3122579672731871e+00 1.6848245740968735e+00 1.0223265461108680e-01
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21 9.0047857933168434e+00 1.1657532538116142e+01 -3.0300251561127794e+01
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22 1.2602721079420199e+01 2.2333285795234898e+00 2.1993413545558095e+01
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23 -2.1752700027690018e+01 -1.3807397168507773e+01 8.4647725463156984e+00
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24 -4.1597043845955195e+00 2.9600069115788433e+01 -1.4377967328816560e+01
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25 1.8008122136440438e+01 -4.7255613901672264e+00 1.6011743726111732e+01
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26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
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27 -7.3472299042491755e+00 3.1133794605717583e+01 -1.2191686159483819e+01
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28 2.2002914561082278e+01 -1.1345148097691201e+01 1.5336215539418586e+01
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29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
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...
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