81 lines
5.0 KiB
YAML
81 lines
5.0 KiB
YAML
---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Thu Apr 4 21:27:11 2024
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epsilon: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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fix rigid/nph
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pre_commands: ! ""
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post_commands: ! |
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variable t_target delete
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fix test solvent rigid/nph molecule iso 1.0 1.0 100.0
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |2-
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4.3578059175768836e+01 1.7275105168781163e+01 6.7372361277896715e+01 5.1985075050485008e+01 -2.0990677388216337e+01 -7.5321398110797180e+00
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global_scalar: 29.023636439584656
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run_pos: ! |2
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1 -6.3472039825540794e-01 3.0113983126285611e+00 -8.8148450172186088e-02
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2 6.4798884173342230e-02 3.5870486860061987e+00 -9.1146271255438371e-01
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3 -1.1328967478843275e+00 1.5344674077764573e+00 -6.2949567786978555e-01
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4 -2.1941320441845233e+00 1.8319737599532644e+00 -1.3824693495475202e+00
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5 -1.3741175247363868e+00 1.1637763350571468e+00 6.0220861483099597e-01
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6 5.5368589242003274e-02 3.1209253712249918e-01 -1.4252606627468261e+00
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7 1.1075313780254881e-01 2.8008314824818470e-02 -2.8425552056440617e+00
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8 1.1011987966103707e+00 -5.4254536577072621e-01 -6.9472264392662098e-01
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9 1.3580030945400878e+00 -2.6595138115347083e-01 4.4172536708308918e-01
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10 2.1282964643832170e+00 -1.6781145595678604e+00 -1.0442216631471855e+00
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11 1.8571593172392049e+00 -2.3497452731073896e+00 -2.1462323657667168e+00
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12 3.3117732698472082e+00 -5.4913311816195076e-01 -1.8274356036323969e+00
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13 4.5640183918456607e+00 -1.0445083545908531e+00 -1.8509716390299671e+00
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14 2.8312769330519618e+00 -4.5135848464346928e-01 -3.0735173792334827e+00
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15 3.2788434490966321e+00 7.1618295543705379e-01 -1.3765217601453177e+00
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16 2.8895075000233756e+00 -2.8409365554013446e+00 1.5818504152563229e-01
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17 2.3837073405560343e+00 -2.4882133308171808e+00 1.5000885103551624e+00
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18 2.2738793194332434e+00 3.6743407122541889e+00 -4.1408965121171795e+00
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19 1.6572750518219337e+00 3.2770314238270633e+00 -4.8886441786700008e+00
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20 2.9120476452894675e+00 4.3568412674987194e+00 -4.5732834167653644e+00
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21 5.6058485051319096e+00 -4.8495065176594299e+00 -4.2655497599906971e+00
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22 5.0552709232924169e+00 -4.9851876754509741e+00 -5.1280564952785888e+00
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23 6.4593933583860359e+00 -4.3461765101804879e+00 -4.5350231457223327e+00
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24 2.1823354618683570e+00 3.8552931130563355e+00 3.8953804330779889e+00
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25 1.3973696115700545e+00 3.9794119229082359e+00 3.2321313265764022e+00
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26 2.7018361229436465e+00 4.7379517630364116e+00 3.9583193477161114e+00
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27 -2.6559803075362858e+00 -5.1969823689084436e+00 2.6552621488559236e+00
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28 -3.5927802460212725e+00 -4.7943885088607452e+00 2.0214142204098309e+00
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29 -1.8739632618342856e+00 -4.2877858778718556e+00 2.8450749793922920e+00
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run_vel: ! |2
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1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
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3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
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4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
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5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
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6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
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7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
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8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
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9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
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10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
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11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
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12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
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13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
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14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
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15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
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16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
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17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
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18 3.0094600492089644e-04 -2.4312792028464785e-04 6.5542049134054972e-04
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19 7.4731683460624917e-04 -1.2894119671240515e-03 8.4327024053305281e-04
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20 -6.2333686369944134e-04 4.4115361644063580e-04 3.7135656432041769e-04
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21 -1.1457423794330429e-03 -1.7337748206069275e-04 9.4510018428907005e-04
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22 -1.3457150585185161e-03 -1.2816797348700177e-03 1.2470992253076274e-03
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23 3.6277645495226573e-04 -3.4719859038751704e-03 -4.3796817878355291e-04
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24 7.2410992459670032e-04 -7.6012809759399148e-04 4.3327155120505761e-04
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25 1.3921349891892136e-03 -1.9207002802470530e-03 -5.7453335098663809e-04
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26 -1.4901465945625111e-03 4.2012923513626559e-04 2.1578545406129137e-03
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27 -2.6510179146429716e-04 3.6306203629019116e-04 -5.6235585400647747e-04
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28 -2.3068708109787484e-04 -8.5663070212203200e-04 2.1302563179109169e-03
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29 -2.5054744388303732e-03 -1.6773997805290820e-04 2.8436699761004796e-03
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...
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