75 lines
4.7 KiB
YAML
75 lines
4.7 KiB
YAML
---
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lammps_version: 24 Mar 2022
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date_generated: Sun Apr 3 03:06:24 2022
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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 move
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pre_commands: ! ""
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post_commands: ! |
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fix test solute move rotate -0.18 1.1 -1.8 0.1 0.5 1.0 1.0
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input_file: in.fourmol
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natoms: 29
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run_pos: ! |2
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1 -2.7993683669226810e-01 2.4726588069312840e+00 -1.7200860244148450e-01
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2 3.0197083955402271e-01 2.9515239068888608e+00 -8.5689735572907566e-01
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3 -6.9435377880558635e-01 1.2440473127136713e+00 -6.2233801468892025e-01
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4 -1.5771614164685133e+00 1.4915333140468072e+00 -1.2487126845040524e+00
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5 -8.9501761359359322e-01 9.3568128743071388e-01 4.0227731871484329e-01
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6 2.9412607937705959e-01 2.2719282656652884e-01 -1.2843094067857868e+00
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7 3.4019871062879570e-01 -9.1277350075789077e-03 -2.4633113224304561e+00
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8 1.1641187171852796e+00 -4.8375305955385284e-01 -6.7659823767368665e-01
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9 1.3777459838125827e+00 -2.5366338669523070e-01 2.6877644730326344e-01
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10 2.0185283555536979e+00 -1.4283966846517369e+00 -9.6733527271132957e-01
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11 1.7929780509347653e+00 -1.9871047540768751e+00 -1.8840626643185665e+00
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12 3.0030247876861216e+00 -4.8923319967572887e-01 -1.6188658531537241e+00
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13 4.0447273787895925e+00 -9.0131998547446424e-01 -1.6384447268320823e+00
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14 2.6033152817257070e+00 -4.0789761505963706e-01 -2.6554413538823054e+00
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15 2.9756315249791299e+00 5.6334269722969144e-01 -1.2437650754599001e+00
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16 2.6517554244980293e+00 -2.3957110424978456e+00 3.2908335999179084e-02
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17 2.2309964792710621e+00 -2.1022918943319393e+00 1.1491948328949442e+00
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18 2.1384791188033843e+00 3.0177261773770208e+00 -3.5160827596876225e+00
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19 1.5349125211132961e+00 2.6315969880333707e+00 -4.2472859440220647e+00
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20 2.7641167828863153e+00 3.6833419064000221e+00 -3.9380850623312638e+00
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21 4.9064454390208301e+00 -4.0751205255383196e+00 -3.6215576073601046e+00
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22 4.3687453488627543e+00 -4.2054270536772504e+00 -4.4651491269372565e+00
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23 5.7374928154769504e+00 -3.5763355905184966e+00 -3.8820297194230728e+00
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24 2.0684115301174013e+00 3.1518221747664397e+00 3.1554242678474576e+00
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25 1.2998381073113014e+00 3.2755513587518097e+00 2.5092990173114837e+00
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26 2.5807438597688113e+00 4.0120175892854135e+00 3.2133398379059099e+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 -3.1271203016537847e+00 -1.4706662994868196e+00 1.0480451799087882e+00
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2 -7.7244053214512371e+00 2.1699325352629488e+00 -3.1252573548635093e-01
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3 2.4896794778365781e+00 -3.5382955941894649e+00 1.5201798493110743e+00
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4 -6.4869308833104955e-01 -8.1292033418525875e+00 4.1294709797593985e+00
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5 7.0834056891986288e+00 -5.2350417705319234e+00 1.9091803163460987e+00
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6 6.3288343933688544e+00 2.3652656077349734e+00 -1.8155162432043723e+00
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7 4.3519048787150751e+00 3.2831045265140744e+00 -2.0767427511285446e+00
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8 1.2009192080844477e+01 6.8948882185832456e+00 -4.6483633173760710e+00
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9 1.3367134079812072e+01 7.5614941211688285e+00 -5.1174604685656222e+00
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10 1.6483139579874326e+01 1.1840191844735013e+01 -7.5684098803549391e+00
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11 1.7044817849532322e+01 1.1090811320459508e+01 -7.2498874451829867e+00
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12 9.4026927142316001e+00 1.7715611543038719e+01 -9.7980750429425196e+00
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13 1.1654554684130250e+01 2.3557507710224332e+01 -1.2944209323525191e+01
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14 6.0462972823495269e+00 1.6058458836709743e+01 -8.6338591465898240e+00
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15 4.5607069302660133e+00 1.7352314681858498e+01 -9.1322280339558510e+00
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16 2.4697122832464643e+01 1.4824797394989091e+01 -9.8821109807410092e+00
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17 2.6178917667758348e+01 1.1844754445814953e+01 -8.5402689896833106e+00
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18 -6.0936815808025862e-04 -9.3774557532468582e-04 -3.3558072507805731e-04
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19 -6.9919768291957119e-04 -3.6060777270430031e-03 4.2833405289822791e-03
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20 4.7777805013736515e-03 5.1003745845520452e-03 1.8002873923729241e-03
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21 -9.5568188553430398e-04 1.6594630943762931e-04 -1.8199788009966615e-04
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22 -3.3137518957653462e-03 -2.8683968287936054e-03 3.6384389958326871e-03
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23 2.4209481134686401e-04 -4.5457709985051130e-03 2.7663581642115042e-03
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24 2.5447450568861086e-04 4.8412447786110117e-04 -4.8021914527341357e-04
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25 4.3722771097312743e-03 -4.5184411669545515e-03 2.5200952006556795e-03
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26 -1.9250110555001179e-03 -3.0342169883610837e-03 3.5062814567984532e-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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