78 lines
4.8 KiB
YAML
78 lines
4.8 KiB
YAML
---
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lammps_version: 17 Apr 2024
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tags: generated
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date_generated: Fri Jun 7 18:18:25 2024
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epsilon: 2e-14
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skip_tests:
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prerequisites: ! |
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atom full
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fix gravity
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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 gravity 1.0 chute 24.0
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input_file: in.fourmol
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natoms: 29
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global_scalar: -186.21588194703688
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run_pos: ! |2
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1 -2.7011524053324809e-01 2.4912159905686591e+00 -1.6772297284757851e-01
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2 3.1038065295954353e-01 2.9612354631097353e+00 -8.5542808521697811e-01
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3 -7.0364515675550809e-01 1.2305509956066307e+00 -6.2853972432728245e-01
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4 -1.5814755764271355e+00 1.4837407818930601e+00 -1.2546355384456112e+00
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5 -9.0685727950632855e-01 9.2652103885643056e-01 3.9877765004406607e-01
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6 2.4865756250605056e-01 2.8313021504286667e-01 -1.2321877880510159e+00
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7 3.4177563359756546e-01 -2.2646551100204085e-02 -2.5299935962974427e+00
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8 1.1746955801477847e+00 -4.8863228562722372e-01 -6.3859878398896053e-01
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9 1.3803927801722946e+00 -2.5274721030710312e-01 2.8277540402938711e-01
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10 2.0514168793021708e+00 -1.4604063740395892e+00 -9.8400190568066226e-01
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11 1.7881435516754824e+00 -1.9921863273005540e+00 -1.8898246996050880e+00
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12 3.0066410611543031e+00 -4.9013350496741503e-01 -1.6239542655936290e+00
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13 4.0518806531445115e+00 -8.9202011608041198e-01 -1.6407650078368909e+00
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14 2.6070366917787502e+00 -4.1789253965818390e-01 -2.6641648157184719e+00
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15 2.9698690757945712e+00 5.5422613165076606e-01 -1.2349666570200868e+00
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16 2.6750433267807354e+00 -2.4124119054731139e+00 -2.4200201031436729e-02
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17 2.2156981357736640e+00 -2.0897985186874832e+00 1.1955506246002150e+00
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18 2.1369701703650730e+00 3.0158507412663567e+00 -3.5179348336329874e+00
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19 1.5355837136010813e+00 2.6255292355230471e+00 -4.2353987779638791e+00
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20 2.7727573005632222e+00 3.6923910449548529e+00 -3.9330842459074575e+00
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21 4.9040128072602780e+00 -4.0752348172210793e+00 -3.6210314709290508e+00
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22 4.3582355554422358e+00 -4.2126119427251041e+00 -4.4612844196275327e+00
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23 5.7439382849267391e+00 -3.5821957939245763e+00 -3.8766361295905272e+00
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24 2.0689243582926142e+00 3.1513346907679298e+00 3.1550389755253740e+00
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25 1.3045351331996820e+00 3.2665125706102396e+00 2.5111855257988016e+00
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26 2.5809237402745016e+00 4.0117602605510552e+00 3.2212060529110351e+00
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27 -1.9611343130738399e+00 -4.3563411931703371e+00 2.1098293115633115e+00
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28 -2.7473562684531423e+00 -4.0200819932397094e+00 1.5830052163438753e+00
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29 -1.3126000191413181e+00 -3.5962518039538049e+00 2.2746342468776262e+00
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run_vel: ! |2
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1 8.5109316362519602e-03 1.6516406178041225e-02 4.0257714026516490e-03
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2 5.7905065636750398e-03 5.1791699425406436e-03 -2.2017480092926239e-03
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3 -7.8894719894931995e-03 -1.2926551567076078e-02 -4.8628730461282299e-03
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4 -3.4295470362380558e-03 -6.5722892097571746e-03 -1.8829188761635013e-03
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5 -1.0681603783771049e-02 -9.8906780943397981e-03 -3.6055286238584373e-03
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6 -3.9336305872108561e-02 4.6817061595703827e-02 3.6384037056681029e-02
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7 1.2506966720148773e-03 -1.0128524534170577e-02 -5.2332706579662443e-02
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8 8.2468284595410245e-03 -3.3507253921233483e-03 3.3792643567964936e-02
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9 1.9047748330960573e-03 3.7365546038062030e-03 1.4282953976985591e-02
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10 2.9541804094488457e-02 -2.9249578764884845e-02 -1.5782532313799533e-02
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11 -4.4432389113943276e-03 -3.7481385250923384e-03 -3.1108652606538687e-03
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12 2.6100024018558595e-03 -3.4774153956887568e-04 -3.8285319045691822e-03
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13 3.0935312727166267e-03 5.8171061330117716e-03 -1.5591293903673509e-03
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14 3.8649754630719264e-03 -5.7939995647665818e-03 -4.7122979565915029e-03
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15 -1.5144371403513141e-03 -5.8554729975123223e-03 5.5293936706684987e-03
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16 1.9021857268539524e-02 -1.3262466239526659e-02 -4.6403106382465122e-02
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17 -1.2555912712280654e-02 9.7527665332939554e-03 3.6532080503688211e-02
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18 -8.0065804266645272e-04 -8.6270492707191733e-04 -1.4483038883094412e-03
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19 1.2452390676359983e-03 -2.5061097417265706e-03 7.2998631503948365e-03
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20 3.5930060125155812e-03 3.6938860172789413e-03 3.2322732818512918e-03
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21 -1.4689221613126495e-03 -2.7352114343278191e-04 7.0581636636453274e-04
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22 -7.0694199291104270e-03 -4.2577148850801560e-03 2.8079118466590249e-04
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23 6.0446963030489327e-03 -1.4000131557522955e-03 2.5819754912914830e-03
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24 3.1926378195318940e-04 -9.9445656410519171e-04 1.5000005630965910e-04
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25 1.3789764900432326e-04 -4.4335894352437377e-03 -8.1808125296921569e-04
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26 2.0485904111190159e-03 2.7813358701245998e-03 4.3245727192292643e-03
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27 4.5604112517415882e-04 -1.0305523728567508e-03 2.1188060606882085e-04
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28 -6.2544520903728557e-03 1.4127711133453905e-03 -1.8429821874182827e-03
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29 6.4110630400058470e-04 3.1273432599821832e-03 3.7253671183308450e-03
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...
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