83 lines
5.5 KiB
YAML
83 lines
5.5 KiB
YAML
---
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lammps_version: 30 Jul 2021
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date_generated: Sun Aug 22 14:07:35 2021
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epsilon: 2e-13
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skip_tests:
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prerequisites: ! |
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atom full
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atom dipole
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atom sphere
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fix nvt/sphere
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pair lj/cut/dipole/cut
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pre_commands: ! ""
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post_commands: ! |
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pair_style lj/cut/dipole/cut 8.0
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pair_coeff * * 0.0 3.0
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fix test solute npt/sphere temp 50.0 ${t_target} 1.0 iso 1.0 1.0 100.0 dilate solute
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input_file: in.dipole
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natoms: 29
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global_scalar: 9.042301471806704
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global_vector: ! |-
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28 0.18636415542051687 1.4201480914539844 -1.1292034459301248 0.09086316406911908 1.9990627120668838 0.47615124832482836 -0.006387790127403963 -0.00558070983166458 0.0010748001531976797 -0.00023261555228169703 -0.00023292456865841747 0.0020841825580977056 -0.00023513173250148996 -0.00023642170879896256 6.33288408078452 0.28221278023295704 -0.22439606534154316 0.14027648316892297 0.3970689103168122 0.02252697627211299 -0.000934258230287154 2.0887944455121046 0.00021358500655954555 -4.6225518401838857e-05 -4.628692634326172e-05 0.0032370232941587745 4.1199960358459955e-05 4.165326165323854e-05
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run_pos: ! |2
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1 -2.6730556919536941e-01 2.4568877649772691e+00 -1.7525449543283766e-01
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2 3.1651774679036304e-01 2.9312403511996870e+00 -8.4441875599840355e-01
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3 -6.8264474147763909e-01 1.2381912454214348e+00 -6.2280218085517536e-01
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4 -1.5610219859358754e+00 1.4793243114694405e+00 -1.2553149431321637e+00
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5 -8.9127711572705426e-01 9.1876066482616459e-01 4.0302509508195250e-01
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6 3.0127913782733007e-01 2.2691631875798812e-01 -1.2786411328973895e+00
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7 3.4728770083409088e-01 -1.1635378753637404e-02 -2.4527109396065221e+00
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8 1.1667027859990906e+00 -4.8324232549892798e-01 -6.7525262456593804e-01
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9 1.3831945982304781e+00 -2.6439786018314493e-01 2.4739530358641204e-01
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10 2.0158407266952985e+00 -1.4193429843321432e+00 -9.6528797103694508e-01
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11 1.7866895736040833e+00 -1.9838941403918913e+00 -1.8849439514011168e+00
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12 2.9953527296458429e+00 -4.8865858428761744e-01 -1.6150917690062689e+00
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13 4.0309463436135378e+00 -8.9170922780765505e-01 -1.6331027736196067e+00
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14 2.5992669434526743e+00 -4.1779482081123387e-01 -2.6434372837883089e+00
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15 2.9585057286412582e+00 5.5603993895379489e-01 -1.2211762319324428e+00
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16 2.6439814481022470e+00 -2.3824704590318957e+00 3.2052450983229619e-02
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17 2.2274196683049023e+00 -2.0894978978162264e+00 1.1394929345325000e+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 6.7245251088027865e-04 6.1138248355858786e-04 -3.7339702570044316e-04
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2 4.4052559672891761e-03 -4.6696302057353334e-03 6.9799826311338995e-03
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3 -8.4229974223012048e-04 1.6692222625580451e-03 -3.4811445486190162e-04
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4 -2.3115850080186913e-03 -2.1921753106846686e-04 -6.6129202326324832e-03
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5 -9.9270913083732166e-03 -1.0162835960427118e-02 6.6835450876805242e-03
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6 -6.3349132255598122e-05 1.1213920888471765e-03 4.3957112467583707e-04
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7 -3.0550264536359436e-05 -5.7212395421602175e-04 -5.7852611868756802e-04
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8 2.1230260290084165e-04 -5.2946150247993511e-04 6.1002092957609434e-04
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9 3.5835237205891044e-03 -8.2976423766382163e-03 -1.6569654205811610e-02
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10 3.2215400971380426e-04 6.7777051599916360e-04 -1.4690970683667580e-04
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11 -3.8262569070299369e-03 -6.4899437483942309e-03 -6.0625717608142051e-03
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12 9.6903366708958464e-04 -6.5830810892723965e-04 -1.4851103246954730e-03
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13 -1.3051803182304376e-03 1.5782109043276473e-03 -5.7359190198993340e-04
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14 3.1570944675627780e-03 -6.9925437658747572e-03 2.5670995049832728e-03
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15 -3.3107454411357711e-03 5.6059336622465798e-04 1.4845717250576752e-02
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16 -1.8030723242303480e-04 -2.9205235801445944e-04 1.5828900167446096e-03
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17 5.7535428047488272e-04 2.7096053960059093e-04 5.2484092395923122e-04
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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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