79 lines
4.8 KiB
YAML
79 lines
4.8 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:58 2022
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epsilon: 2.5e-11
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skip_tests:
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prerequisites: ! |
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atom full
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fix addtorque
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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 addtorque 0.0 -0.1 0.1
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input_file: in.fourmol
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natoms: 29
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global_scalar: 0.03956049051638787
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global_vector: ! |-
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3 0.029484415414145815 0.004458628473543058 -0.07131104480436079
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run_pos: ! |2
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1 -2.7045608765305873e-01 2.4912155300266194e+00 -1.6695862419419480e-01
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2 3.1003988022271212e-01 2.9612351370415912e+00 -8.5466347382340779e-01
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3 -7.0398571864393789e-01 1.2305506322261655e+00 -6.2777563892737831e-01
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4 -1.5818160127396368e+00 1.4837403877878705e+00 -1.2538716386887083e+00
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5 -9.0719802180160036e-01 9.2652052717190103e-01 3.9954158434283293e-01
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6 2.4831726544553320e-01 2.8313014095084255e-01 -1.2314235089491432e+00
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7 3.4143564541634441e-01 -2.2646427335239288e-02 -2.5292292817077064e+00
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8 1.1743552315770585e+00 -4.8863228761713701e-01 -6.3783438385572133e-01
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9 1.3800521862844288e+00 -2.5274734046648356e-01 2.8353984607063565e-01
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10 2.0510767216424219e+00 -1.4604061647703297e+00 -9.8323736879838897e-01
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11 1.7878036788887381e+00 -1.9921859718974058e+00 -1.8890602543966724e+00
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12 3.0063008891314627e+00 -4.9013314727151502e-01 -1.6231892870803049e+00
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13 4.0515405206097315e+00 -8.9201960028948268e-01 -1.6399997820565750e+00
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14 2.6066967494963826e+00 -4.1789208605424438e-01 -2.6633998865546138e+00
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15 2.9695286693280316e+00 5.5422635676528331e-01 -1.2342015684967804e+00
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16 2.6747030713384099e+00 -2.4124116923895542e+00 -2.3435670152599387e-02
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17 2.2153575843602251e+00 -2.0897985417815770e+00 1.1963150233982536e+00
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18 2.1369701704116109e+00 3.0158507413630913e+00 -3.5179348337215344e+00
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19 1.5355837136087369e+00 2.6255292355375666e+00 -4.2353987779879052e+00
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20 2.7727573005678794e+00 3.6923910449610173e+00 -3.9330842459133506e+00
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21 4.9040128073204503e+00 -4.0752348172958159e+00 -3.6210314709891849e+00
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22 4.3582355554440859e+00 -4.2126119427287056e+00 -4.4612844196314079e+00
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23 5.7439382849307608e+00 -3.5821957939275038e+00 -3.8766361295935821e+00
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24 2.0689243582422865e+00 3.1513346907270998e+00 3.1550389754829222e+00
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25 1.3045351331492425e+00 3.2665125705842950e+00 2.5111855257434161e+00
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26 2.5809237402711305e+00 4.0117602605482841e+00 3.2212060529089928e+00
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27 -1.9611343130357195e+00 -4.3563411931359699e+00 2.1098293115523705e+00
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28 -2.7473562684513411e+00 -4.0200819932379330e+00 1.5830052163433954e+00
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29 -1.3126000191359861e+00 -3.5962518039482929e+00 2.2746342468737843e+00
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run_vel: ! |2
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1 8.1700851351787680e-03 1.6515949908476428e-02 4.7901234026000786e-03
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2 5.4497368734153367e-03 5.1788473112242212e-03 -1.4371398142926037e-03
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3 -8.2300340000758115e-03 -1.2926916688743214e-02 -4.0987886606318850e-03
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4 -3.7699831386057803e-03 -6.5726828161593630e-03 -1.1190176423498696e-03
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5 -1.1022344766928555e-02 -9.8911887500188755e-03 -2.8415919891788760e-03
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6 -3.9676608280663724e-02 4.6816984996815900e-02 3.7148317783925591e-02
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7 9.1071086597237054e-04 -1.0128400725142215e-02 -5.1568394733748101e-02
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8 7.9064759226637506e-03 -3.3507269525917013e-03 3.4557045104308584e-02
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9 1.5641808529388477e-03 3.7364256461355199e-03 1.5047399262833255e-02
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10 2.9201650498711831e-02 -2.9249371181362220e-02 -1.5017994712903049e-02
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11 -4.7831130712487260e-03 -3.7477860269310944e-03 -2.3464216614065801e-03
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12 2.2698304112799828e-03 -3.4738441424436690e-04 -3.0635558749914989e-03
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13 2.7533982742218247e-03 5.8176203696077601e-03 -7.9390708609842033e-04
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14 3.5250323942210902e-03 -5.7935475830105708e-03 -3.9473720437509336e-03
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15 -1.8548438082234590e-03 -5.8552466365824627e-03 6.2944792336588487e-03
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16 1.8681607173873724e-02 -1.3262252352501627e-02 -4.5638578270038387e-02
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17 -1.2896467059015509e-02 9.7527432145300217e-03 3.7296482932975175e-02
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18 -8.0065794839826549e-04 -8.6270473206014389e-04 -1.4483040698187975e-03
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19 1.2452390836164558e-03 -2.5061097118798388e-03 7.2998631009701534e-03
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20 3.5930060229627768e-03 3.6938860309263127e-03 3.2322732687855189e-03
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21 -1.4689220370382697e-03 -2.7352129765913094e-04 7.0581624212404353e-04
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22 -7.0694199254613052e-03 -4.2577148924905946e-03 2.8079117613999963e-04
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23 6.0446963117407500e-03 -1.4000131614812878e-03 2.5819754846997697e-03
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24 3.1926367907031059e-04 -9.9445664749458346e-04 1.4999996967894185e-04
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25 1.3789754520737122e-04 -4.4335894884316275e-03 -8.1808136711778823e-04
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26 2.0485904035277497e-03 2.7813358633862794e-03 4.3245727149281484e-03
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27 4.5604120294022703e-04 -1.0305523026852416e-03 2.1188058381360880e-04
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28 -6.2544520861857718e-03 1.4127711176150247e-03 -1.8429821884794458e-03
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29 6.4110631534308282e-04 3.1273432719597922e-03 3.7253671105664898e-03
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...
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