80 lines
4.9 KiB
YAML
80 lines
4.9 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:00 2022
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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/small
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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/small molecule
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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: ! |-
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-4.9200116134789873e+01 -2.6907707565987707e+01 -6.0080860422278581e+00 -2.5620423972101300e+01 -1.3450224059983967e+01 -1.4947288487003760e+00
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global_scalar: 18.3405601674144
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run_pos: ! |2
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1 -2.7993683669226832e-01 2.4726588069312840e+00 -1.7200860244148433e-01
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2 3.0197083955402204e-01 2.9515239068888608e+00 -8.5689735572907566e-01
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3 -6.9435377880558602e-01 1.2440473127136711e+00 -6.2233801468892025e-01
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4 -1.5771614164685133e+00 1.4915333140468066e+00 -1.2487126845040522e+00
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5 -8.9501761359359255e-01 9.3568128743071344e-01 4.0227731871484346e-01
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6 2.9412607937706009e-01 2.2719282656652909e-01 -1.2843094067857870e+00
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7 3.4019871062879609e-01 -9.1277350075786561e-03 -2.4633113224304561e+00
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8 1.1641187171852805e+00 -4.8375305955385234e-01 -6.7659823767368688e-01
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9 1.3777459838125838e+00 -2.5366338669522998e-01 2.6877644730326306e-01
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10 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01
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11 1.7929780509347666e+00 -1.9871047540768743e+00 -1.8840626643185674e+00
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12 3.0030247876861225e+00 -4.8923319967572748e-01 -1.6188658531537248e+00
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13 4.0447273787895934e+00 -9.0131998547446246e-01 -1.6384447268320836e+00
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14 2.6033152817257075e+00 -4.0789761505963579e-01 -2.6554413538823063e+00
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15 2.9756315249791303e+00 5.6334269722969288e-01 -1.2437650754599008e+00
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16 2.6517554244980306e+00 -2.3957110424978438e+00 3.2908335999178327e-02
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17 2.2309964792710639e+00 -2.1022918943319384e+00 1.1491948328949437e+00
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18 2.1392027588271301e+00 3.0171068018412779e+00 -3.5144628518856349e+00
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19 1.5366124997074571e+00 2.6286809834111748e+00 -4.2452547844370221e+00
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20 2.7628161763455852e+00 3.6842251687634775e+00 -3.9370881219352554e+00
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21 4.9036621347791245e+00 -4.0757648442838548e+00 -3.6192617654515904e+00
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22 4.3655322291888483e+00 -4.2084949965552561e+00 -4.4622011117402334e+00
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23 5.7380414793463101e+00 -3.5841969195032672e+00 -3.8827839830470219e+00
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24 2.0701314765323930e+00 3.1499370533342330e+00 3.1565324852522938e+00
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25 1.3030170721374779e+00 3.2711173927682249e+00 2.5081940917429768e+00
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26 2.5776230782480045e+00 4.0127347068243875e+00 3.2182355138709275e+00
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27 -1.9613581876744359e+00 -4.3556300596085160e+00 2.1101467673534788e+00
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28 -2.7406520384725965e+00 -4.0207251278130975e+00 1.5828689861678511e+00
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29 -1.3108232656499081e+00 -3.5992986322410760e+00 2.2680459788743503e+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 3.6149625095704914e-04 -3.1032459262908286e-04 8.1043030117346052e-04
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19 8.5103884665345452e-04 -1.4572280596788108e-03 1.0163621287634116e-03
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20 -6.5204659278590683e-04 4.3989037444289853e-04 4.9909839028507901e-04
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21 -1.3888125881903923e-03 -3.1978049143082385e-04 1.1455681499836646e-03
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22 -1.6084223477729510e-03 -1.5355394240821117e-03 1.4772010826232375e-03
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23 2.6392672378805124e-04 -3.9375414431174821e-03 -3.6991583139728095e-04
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24 8.6062827067890247e-04 -9.4179873474469237e-04 5.5396395550012453e-04
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25 1.5933645477487538e-03 -2.2139156625681695e-03 -5.5078029695647401e-04
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26 -1.5679561743998840e-03 3.5146224354726100e-04 2.4446924193334478e-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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