forked from lijiext/lammps
77 lines
4.9 KiB
YAML
77 lines
4.9 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 15:09:24 202
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epsilon: 2e-14
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prerequisites: ! |
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atom full
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fix smd
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pre_commands: ! ""
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post_commands: ! |
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fix move all nve
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fix test solute smd cvel 10.0 0.1 couple solvent 10.0 1.0 1.0 1.0 2.0
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input_file: in.fourmol
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natoms: 29
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global_vector: ! |-
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7 -72.83531855892923 -0.196791262041319 -14.912414089985008 -73.61374596861104 10.22450493836208 2.1932886239044738 -20.095737519339888
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run_pos: ! |2
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1 -2.7085304656293185e-01 2.4912152475022742e+00 -1.6704025118469737e-01
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2 3.0964284696722733e-01 2.9612347200787621e+00 -8.5474536359532893e-01
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3 -7.0438296281170154e-01 1.2305502525149410e+00 -6.2785700264328181e-01
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4 -1.5822133824205895e+00 1.4837400388625865e+00 -1.2539528168237717e+00
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5 -9.0759508550190560e-01 9.2652029582265827e-01 3.9946037166251708e-01
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6 2.4791975647570483e-01 2.8312947189648574e-01 -1.2315050663503615e+00
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7 3.4103782771519031e-01 -2.2647293987447220e-02 -2.5293108747275612e+00
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8 1.1739577741554159e+00 -4.8863302870296887e-01 -6.3791606231529363e-01
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9 1.3796549741809916e+00 -2.5274795333668859e-01 2.8345812565266798e-01
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10 2.0506790732777818e+00 -1.4604071170391433e+00 -9.8331918401011098e-01
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11 1.7874057456650441e+00 -1.9921870703165077e+00 -1.8891419779716803e+00
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12 3.0059032551814853e+00 -4.9013424792343857e-01 -1.6232715439582555e+00
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13 4.0511428471536961e+00 -8.9202085909185758e-01 -1.6400822862055378e+00
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14 2.6062988857828220e+00 -4.1789328267877440e-01 -2.6634820940947481e+00
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15 2.9691312698020473e+00 5.5422538862379589e-01 -1.2342839353957762e+00
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16 2.6743055207478394e+00 -2.4124126484767130e+00 -2.3517479338638077e-02
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17 2.2149603297496956e+00 -2.0897992617275909e+00 1.1962333462403589e+00
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18 2.1378094078325103e+00 3.0158523102634658e+00 -3.5177622490954024e+00
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19 1.5364229511149388e+00 2.6255308044880663e+00 -4.2352261932825792e+00
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20 2.7735965380780421e+00 3.6923926139156205e+00 -3.9329116612056016e+00
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21 4.9048520448527411e+00 -4.0752332484056524e+00 -3.6208588863440658e+00
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22 4.3590747929533418e+00 -4.2126103737771068e+00 -4.4611118349224217e+00
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23 5.7447775224431767e+00 -3.5821942249773771e+00 -3.8764635448856604e+00
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24 2.0697635957741514e+00 3.1513362597229975e+00 3.1552115603004398e+00
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25 1.3053743707010015e+00 3.2665141395776693e+00 2.5113581105741560e+00
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26 2.5817629777855804e+00 4.0117618295061046e+00 3.2213786376280096e+00
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27 -1.9611343130182652e+00 -4.3563411931206666e+00 2.1098293115414122e+00
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28 -2.7473562684507415e+00 -4.0200819932373095e+00 1.5830052163429609e+00
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29 -1.3126000191347424e+00 -3.5962518039468825e+00 2.2746342468721439e+00
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run_vel: ! |2
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1 7.7726230019725968e-03 1.6515604235752497e-02 4.7084528102094153e-03
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2 5.0521980037732178e-03 5.1783680709551741e-03 -1.5190666845241786e-03
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3 -8.6277806782930240e-03 -1.2927353561091700e-02 -4.1801915954398361e-03
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4 -4.1678555976319975e-03 -6.5730910791134793e-03 -1.2002375519405187e-03
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5 -1.1419912349849785e-02 -9.8914799705415533e-03 -2.9228473059740171e-03
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6 -4.0074614510611659e-02 4.6816259489624000e-02 3.7066718541337952e-02
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7 5.1238834094741094e-04 -1.0129326104255250e-02 -5.1650025361320608e-02
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8 7.5085199000192969e-03 -3.3515273526413349e-03 3.4475324998200864e-02
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9 1.1664662767161271e-03 3.7357527367169775e-03 1.4965635304900535e-02
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10 2.8803495470410563e-02 -2.9250380570349056e-02 -1.5099850889577411e-02
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11 -5.1815475072653321e-03 -3.7489403643505910e-03 -2.4281839126702367e-03
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12 1.8716938827550544e-03 -3.4854325654219963e-04 -3.1458505529118491e-03
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13 2.3552227171042581e-03 5.8163043029152732e-03 -8.7644804688818143e-04
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14 3.1266668969159579e-03 -5.7948014134184640e-03 -4.0296166285917166e-03
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15 -2.2527456994078450e-03 -5.8562748588176497e-03 6.2120749998211006e-03
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16 1.8283548626239536e-02 -1.3263268052351038e-02 -4.5720424911742705e-02
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17 -1.3294221336147188e-02 9.7519646442611810e-03 3.7214761865470757e-02
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18 3.9640579409797295e-05 -8.6101165098007157e-04 -1.2756344415375386e-03
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19 2.0855377862032537e-03 -2.5044165246116217e-03 7.4725328890411528e-03
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20 4.4333047339112051e-03 3.6955792265580007e-03 3.4049430634003901e-03
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21 -6.2862327973669163e-04 -2.7182823424071168e-04 8.7848590735384151e-04
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22 -6.2291212162052462e-03 -4.2560217024599683e-03 4.5346097223936393e-04
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23 6.8849950279618686e-03 -1.3983199743792063e-03 2.7546452793490652e-03
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24 1.1595624343847216e-03 -9.9276336691609670e-04 3.2266998867167923e-04
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25 9.7819634209070144e-04 -4.4318962127766421e-03 -6.4541131929573821e-04
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26 2.8888891245136025e-03 2.7830290670494374e-03 4.4972425326910192e-03
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27 4.5604123869302072e-04 -1.0305522713327899e-03 2.1188056140041732e-04
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28 -6.2544520848976121e-03 1.4127711189127388e-03 -1.8429821893333784e-03
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29 6.4110631808250934e-04 3.1273432751698018e-03 3.7253671072579545e-03
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...
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