78 lines
5.0 KiB
YAML
78 lines
5.0 KiB
YAML
---
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lammps_version: 22 Dec 2022
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date_generated: Sun Jan 1 11:56:52 2023
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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 nvt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute nvt temp 50.0 ${t_target} 1.0
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input_file: in.fourmol
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natoms: 29
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global_scalar: 179.04457404980133
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global_vector: ! |-
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12 2.6078478664321323 6.6637863198036085 40.18997747326029 1.5710404554535708 2.608163698906253 36.50529847474164 24.87519721322226 1.3242320822082072 7.986579250771192 11.771424504546436 0.6759004554293375 132.41124054362388
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run_pos: ! |2
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1 -2.7533706550557452e-01 2.4816765056530432e+00 -1.6955488715674966e-01
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2 3.0587429802439370e-01 2.9562473812129353e+00 -8.5576169644815669e-01
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3 -6.9899802604006089e-01 1.2374267349968160e+00 -6.2503109223349906e-01
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4 -1.5794050556091421e+00 1.4877793443357135e+00 -1.2512474023529847e+00
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5 -9.0086884050680227e-01 9.3129920701506963e-01 4.0097284244641557e-01
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6 2.7169065953530697e-01 2.5463791319325813e-01 -1.2578815327727202e+00
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7 3.4083174052567905e-01 -1.5818874114381182e-02 -2.4958992368026638e+00
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8 1.1691914710024363e+00 -4.8616676509739082e-01 -6.5769784931181707e-01
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9 1.3788276689117878e+00 -2.5327930422644596e-01 2.7574959850777531e-01
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10 2.0343577205529053e+00 -1.4439793624338155e+00 -9.7500686448077312e-01
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11 1.7904882524537262e+00 -1.9895535057086842e+00 -1.8864900440618644e+00
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12 3.0046058738997079e+00 -4.8966451307440667e-01 -1.6209544128676834e+00
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13 4.0480593934940616e+00 -8.9680991126610443e-01 -1.6392020283809987e+00
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14 2.6049301292089839e+00 -4.1276747357827598e-01 -2.6593318550912826e+00
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15 2.9726453384138738e+00 5.5891304096235317e-01 -1.2391210206060070e+00
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16 2.6630669022449776e+00 -2.4039335554136221e+00 5.0416130313600069e-03
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17 2.2232648974009139e+00 -2.0961265948667585e+00 1.1724421348698968e+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 2.2445245892340209e-03 4.7487128057862333e-03 1.4619837116168545e-03
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2 1.0084343669975043e-03 5.0910517593348364e-04 -1.2130640873815983e-03
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3 -2.1332993620688623e-03 -4.1976038598038005e-03 -1.1500640424157160e-03
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4 -9.0914140305485937e-04 -1.6657262973604424e-03 5.7706442665964768e-04
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5 -2.9876609372791146e-03 -3.0898426011784805e-03 -8.4983278561836725e-04
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6 -1.1642521019219840e-02 1.3413525639904585e-02 1.0012151348346461e-02
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7 3.1005543214680976e-04 -2.7346169654281932e-03 -1.4413122485370886e-02
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8 2.2245228374731451e-03 -7.9091096104313583e-04 1.0135858951800634e-02
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9 1.7189590480927016e-04 1.6845245782079782e-03 4.1534191670077811e-03
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10 8.5121745566863766e-03 -8.7346855078607299e-03 -4.3800984803573969e-03
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11 -1.3335051232305493e-03 -7.7237515380443127e-04 -5.4565216746953329e-05
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12 4.2899626839791848e-04 4.6841613980802033e-05 -6.1525975022844518e-04
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13 -8.3680907320042122e-05 9.4072078037905644e-04 -6.2407932088722138e-05
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14 1.0666205750832992e-03 -8.2058579946006887e-04 -3.0797564752046703e-04
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15 4.1266996231999350e-04 -1.0317748843708570e-03 1.1581398427390126e-03
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16 5.3543911842249799e-03 -3.6749380283757137e-03 -1.3337362875836556e-02
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17 -3.8194156813072598e-03 2.7053464452988559e-03 1.0470720353395311e-02
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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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