77 lines
5.3 KiB
YAML
77 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:54 2021
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epsilon: 2e-12
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prerequisites: ! |
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atom full
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fix npt
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pre_commands: ! ""
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post_commands: ! |
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fix test solute npt temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
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input_file: in.fourmol
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natoms: 29
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global_scalar: 394.052580100464
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global_vector: ! |-
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28 1.4984570204083703 5.727668251607705 30.006785365785095 0.755949606916964 1.5716837282414435 27.238363703562367 0.0887726458699618 0.04948138278794819 0.29647653888194264 0.027838608034509143 -1.2684933237431522e-05 0.39157825633023396 0.07798523077702334 0.0010654320610989716 25.013048177187418 1.1382060724972116 5.962968492435009 4.7695567904527465 0.24543888024081967 73.71826005814913 0.015019759138686235 164.21033059328448 0.058916016445900686 0.005532106840485039 -2.520758431847661e-06 114.264532425479 4.532095302918083 0.000845913261377488
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run_pos: ! |2
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1 -4.3742958268488863e-01 2.7290056618400449e+00 -1.3224678617732799e-01
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2 1.9597325096802809e-01 3.2478554682502239e+00 -8.7784983453020882e-01
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3 -9.0055445066945161e-01 1.3720443735149779e+00 -6.2790521499619167e-01
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4 -1.8618082723760274e+00 1.6425859645839189e+00 -1.3123637393385525e+00
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5 -1.1222490295586907e+00 1.0354194073199032e+00 4.9054165070391242e-01
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6 1.6122701010775931e-01 2.9524853587990840e-01 -1.3210758103362590e+00
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7 2.3528889757906057e-01 9.1838373111130522e-04 -2.6715530930497318e+00
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8 1.1409063387023277e+00 -5.1378072806790342e-01 -6.6432618849456482e-01
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9 1.3692157124421644e+00 -2.5986234125532803e-01 3.5327265979809219e-01
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10 2.0857438747825938e+00 -1.5585215733968054e+00 -1.0112652339689152e+00
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11 1.8196840501105118e+00 -2.1558284101161114e+00 -2.0059834257353772e+00
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12 3.1466020472087184e+00 -5.1749319691640405e-01 -1.7173626575793977e+00
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13 4.2857041987652043e+00 -9.6042463424053448e-01 -1.7370207501057697e+00
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14 2.7108342037702080e+00 -4.3438782450127089e-01 -2.8506568547646909e+00
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15 3.1109829403724394e+00 6.2580170772786126e-01 -1.2993853138717890e+00
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16 2.7719845783501800e+00 -2.6079945840011654e+00 6.2246330315527842e-02
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17 2.2935401732736445e+00 -2.2732303673933210e+00 1.3340886989414198e+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 2.7344298948821458e-03 3.1581468104380935e-03 -7.1843120411167717e-04
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2 -1.7078379474947108e-03 -1.6409070859861360e-03 2.6128987225916729e-03
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3 -1.4420164647255642e-03 -1.7442912543734887e-03 -7.0745062575908337e-05
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4 1.3055902518738962e-03 -3.2440606689853393e-03 2.3536117576802057e-03
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5 -3.7768785005134814e-03 -3.4050691962219590e-03 -4.3060378047272488e-03
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6 -9.6303105059201439e-03 1.1636424089177611e-02 8.0882426998230839e-03
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7 -9.1197836178494661e-06 -2.0548971114176177e-03 -1.1561711720116066e-02
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8 2.3717342384511060e-03 -1.1724667732074462e-03 9.9981918637160709e-03
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9 -1.0596786897297246e-03 6.2180807146028599e-04 -1.9949136612792850e-04
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10 7.6866979670994649e-03 -6.4210563260423160e-03 -4.6594157108994479e-03
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11 -1.2201636757560200e-03 4.4492192830042360e-04 2.4485003896230857e-03
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12 2.6440970729963017e-04 -2.5426715254078699e-04 -9.8591736348869791e-04
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13 -2.9186187764568771e-03 2.9250796003296472e-03 -1.0409641755324341e-04
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14 2.7357332424176799e-03 -1.8075638409764203e-03 2.3417976176845772e-03
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15 2.7042452512660167e-04 -4.9830656916804491e-03 8.0004168431170792e-04
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16 3.2285718415043510e-03 -1.6540417724780236e-03 -1.0034443516953472e-02
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17 -2.5912230280785136e-03 1.9472241032175749e-03 7.5710821795849197e-03
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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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