forked from lijiext/lammps
102 lines
5.6 KiB
YAML
102 lines
5.6 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:17 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/cut
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pair coul/cut
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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: hybrid/overlay lj/cut 8.0 coul/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5 8
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1 2 lj/cut 0.01 1.75 8
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1 3 lj/cut 0.02 2.85 8
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1 4 lj/cut 0.0173205 2.8 8
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1 5 lj/cut 0.0173205 2.8 8
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2 2 lj/cut 0.005 1 8
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2 3 lj/cut 0.01 2.1 8
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2 4 lj/cut 0.005 0.5 8
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2 5 lj/cut 0.00866025 2.05 8
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3 3 lj/cut 0.02 3.2 8
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3 4 lj/cut 0.0173205 3.15 8
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3 5 lj/cut 0.0173205 3.15 8
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4 4 lj/cut 0.015 3.1 8
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4 5 lj/cut 0.015 3.1 8
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5 5 lj/cut 0.015 3.1 8
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* * coul/cut
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extract: ! ""
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natoms: 29
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init_vdwl: 749.237031537357
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init_coul: -127.494586297384
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init_stress: ! |2-
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2.1525607963688685e+03 2.1557327421151899e+03 4.6078904881742919e+03 -7.6038602729615206e+02 1.6844266627640316e+01 6.6957549356541904e+02
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init_forces: ! |2
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1 -2.1092656751925425e+01 2.6988675971196511e+02 3.3315496490210148e+02
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2 1.5859534558925552e+02 1.2807631885753918e+02 -1.8817306436807144e+02
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3 -1.3530454720678361e+02 -3.8712939850050407e+02 -1.4565941679363837e+02
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4 -7.8195539840070643e+00 2.1451967639963558e+00 -5.9041143405612999e+00
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5 -2.9163954623584245e+00 -3.3469203159528891e+00 1.2074681739853981e+01
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6 -8.2989063447195736e+02 9.6019318342576571e+02 1.1479359629470548e+03
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7 5.7874538635311936e+01 -3.3533985555183068e+02 -1.7140659049826711e+03
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8 1.4280513303191131e+02 -1.0509295075299345e+02 4.0233495763755388e+02
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9 8.0984846358566287e+01 7.9600519879262990e+01 3.5197302607961126e+02
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10 5.3089511229361369e+02 -6.0998478582862322e+02 -1.8376190026890427e+02
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11 -3.3416993160125812e+00 -4.7792759715873308e+00 -1.0199030124309976e+01
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12 2.0837574127335213e+01 9.8678992274266921e+00 -6.6547856883058829e+00
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13 7.7163253261199216e+00 -3.2213746930547997e+00 -1.5767800864580894e-01
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14 -4.6138299494911639e+00 1.1336312962250332e+00 -8.7660603717255832e+00
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15 1.6301594996052212e-02 8.3212544078493291e+00 2.0473863128880430e+00
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16 4.6221152690976908e+02 -3.3124444344467344e+02 -1.1865036959698600e+03
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17 -4.5568726200724092e+02 3.2159231068141992e+02 1.1980747895060381e+03
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18 1.2559081069243214e+00 6.6417071126352401e+00 -9.8829024661057083e+00
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19 1.6184514948299680e+00 -1.6594104323923884e+00 5.6561121961572223e+00
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20 -3.4526823962510336e+00 -3.1794201827804485e+00 4.2593058942069533e+00
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21 -6.9075184494915916e+01 -8.0130885501011278e+01 2.1539206802020570e+02
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22 -1.0659100672969126e+02 -2.5122518903211912e+01 -1.6283765584018167e+02
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23 1.7515797811309091e+02 1.0400246780074602e+02 -5.2024018223038112e+01
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24 3.4171625917777114e+01 -2.0194713552213176e+02 1.0982444762500101e+02
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25 -1.4493448920889654e+02 2.0799041369281703e+01 -1.2091050237305346e+02
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26 1.0983611557367320e+02 1.8026252731144598e+02 1.2199612526237862e+01
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27 4.8962849172262665e+01 -2.1594262411895852e+02 8.6423873663236122e+01
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28 -1.7556665080686602e+02 7.2243004627719102e+01 -1.1798867746650107e+02
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29 1.2734696054095977e+02 1.4335517724642804e+02 3.2138218235426962e+01
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run_vdwl: 147.040065814649
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run_coul: -127.747672342407
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run_stress: ! |2-
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6.0353509820250508e+02 6.2447471116277541e+02 4.3791294157096706e+02 -3.1645318541172105e+02 -3.0029798575498035e+01 1.2366108597811234e+02
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run_forces: ! |2
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1 1.4816258935374702e+01 7.9738868793090887e+01 6.1442737817877052e+01
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2 1.9651626448525320e+01 1.2289294477288282e+01 -2.5586353371037866e+01
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3 -2.4593633701115834e+02 1.0324846670571520e+02 8.5001166000982366e+01
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4 -8.7489075884776160e+00 3.2824727936520817e+00 -6.5528798306918095e+00
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5 -2.2204206343813988e+00 -1.8704582015328923e+00 1.0433415108183867e+01
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6 1.1566131521214062e+02 -9.9315663534270840e+01 -1.4165902676145916e+02
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7 4.0530505100252476e+00 -1.0452547067632675e+01 -4.1479272246007291e+01
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8 -2.0168008364678318e+01 2.2738988000067643e+01 5.6628323305217698e+01
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9 1.3835859409009439e+01 6.0277308745157825e+00 5.3337858214897246e+01
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10 6.4066997022166078e+01 -7.5535419832111913e+01 -7.5482793144574828e+01
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11 -7.4023562406880670e+00 -6.6466433894459529e+00 -1.6954367240728217e+01
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12 1.7791559823640885e+01 1.1417548579903798e+01 -6.8410096513254501e+00
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13 7.0142861686879012e+00 -2.7644703601833713e+00 -2.3054062295858999e-01
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14 -4.3979315220313415e+00 8.9942304798025985e-01 -7.0797565188053522e+00
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15 -3.6033014868002700e-01 7.7431258533822884e+00 2.0411497412228172e+00
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16 5.2319712931355340e+01 -6.8429084217935340e+01 1.4574303577719457e+01
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17 -1.8290397829438874e+01 1.7655932720572732e+01 3.5962621645704566e+01
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18 1.7867907806054892e-01 7.0934614357985906e+00 -8.1844141958354655e+00
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19 2.0601991693593105e+00 -2.0654589608626632e+00 5.3342092678817314e+00
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20 -3.2420367329211275e+00 -3.2567434492056524e+00 3.4326643925936779e+00
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21 -9.0117457730121355e+00 -1.2245005015929308e+01 3.4149936200903596e+01
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22 -1.8574631445394388e+01 -3.4425623886537839e+00 -2.6438008043441616e+01
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23 2.6836518382487309e+01 1.4678672942582715e+01 -6.8586307159717981e+00
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24 1.0582727383347613e+01 -3.1420812038055800e+01 2.3645383857939045e+01
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25 -2.9311976591768808e+01 3.1879557244811685e+00 -2.4340490474783000e+01
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26 1.7484078871479785e+01 2.7212266002547196e+01 1.3601992482095069e+00
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27 1.4388299191593470e+00 -3.2689051660410506e+01 9.3413587271242218e+00
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28 -2.3474877047306364e+01 8.9025648931823174e+00 -1.5678531186995576e+01
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29 2.3348257665117334e+01 2.4017147271469948e+01 6.6807468981591338e+00
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...
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