84 lines
5.9 KiB
YAML
84 lines
5.9 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:59 2022
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epsilon: 1e-12
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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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change_box all triclinic
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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 tri 1.0 1.0 100.0 nreset 2
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input_file: in.dipole
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natoms: 29
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global_scalar: 12.427074202242965
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global_vector: ! |-
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48 0.18732599278123133 1.4327704185774883 -1.1143503631061675 0.09281449313807297 2.0096876527033753 0.5168928407674991 -0.0025872780315617993 0.0016072198861910548 -0.017515031066905436 -0.0006359696254764761 0.003684960047314241 0.00146301403425373 -0.0021206674795813452 0.001524928850133378 -0.014917163613204762 -0.0004705411201213999 0.003272044118682296 0.001226089504575895 0.0021598960215781725 -0.0002313961526710642 -0.00023292466339283792 0.0048048560344023045 -0.0002297564102730591 -0.00023642225051889441 6.365568501757148 0.2847210975358989 -0.22144445077120087 0.1463661846389862 0.40130093870042066 0.02654691633471399 -0.0003006594610783624 -0.0003006594610783624 -0.0003006594610783624 0 0 0 0.10054042535472664 0.05198699648022517 4.974713468580746 0.004949835079329656 0.2393502397929795 0.03360778691045218 0.0004292159845383489 -4.5983198494216164e-05 -4.628694516894922e-05 0.01720422325943158 3.9337756237346446e-05 4.1653452536114995e-05
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run_pos: ! |2
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1 -2.3019540006487116e-01 2.4731491152481908e+00 -1.7981254448987816e-01
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2 3.5408091994147828e-01 2.9517458018682987e+00 -8.4154317667398715e-01
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3 -6.5053832938524980e-01 1.2449512560553124e+00 -6.2241599186766017e-01
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4 -1.5342078390356919e+00 1.4884208596718214e+00 -1.2480276360391489e+00
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5 -8.5668136613463730e-01 9.2234546360780989e-01 3.9231452398524702e-01
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6 3.3322113863941460e-01 2.2597463982144994e-01 -1.2709694160975076e+00
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7 3.7475098107547833e-01 -1.3724988393778226e-02 -2.4320792823935395e+00
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8 1.2031137603847464e+00 -4.9024585938175047e-01 -6.7426808576801633e-01
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9 1.4241784975508018e+00 -2.7021689756584077e-01 2.3803620252476776e-01
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10 2.0530428396862863e+00 -1.4336868349895733e+00 -9.6110246210374406e-01
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11 1.8188729850824128e+00 -2.0021830794840838e+00 -1.8707494276865724e+00
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12 3.0352703768848599e+00 -4.9511047953297194e-01 -1.6037322028476977e+00
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13 4.0741331374345844e+00 -9.0138890701479379e-01 -1.6215524267381634e+00
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14 2.6340159931331169e+00 -4.2299939057361513e-01 -2.6207532717282440e+00
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15 3.0012113993627043e+00 5.5766796064899893e-01 -1.2140224834055351e+00
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16 2.6858185719984888e+00 -2.4051713466577018e+00 2.5220211520086799e-02
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17 2.2721660250726270e+00 -2.1105589725251424e+00 1.1204022912329368e+00
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18 2.1691096725020067e+00 3.0200034523915207e+00 -3.4652251395628202e+00
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19 1.5638692354297206e+00 2.6337150067951516e+00 -4.1837327833568496e+00
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20 2.7925636956819009e+00 3.6869563744341303e+00 -3.8799004126527885e+00
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21 4.9191678730049482e+00 -4.0841855614113509e+00 -3.5688686765499709e+00
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22 4.3795875951964014e+00 -4.2141688660389169e+00 -4.3978133092346745e+00
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23 5.7478464814125978e+00 -3.5844338072573851e+00 -3.8248183325717333e+00
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24 2.1237696561245585e+00 3.1501013360303496e+00 3.0904476168033845e+00
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25 1.3550047845470763e+00 3.2744376408481468e+00 2.4555407382440482e+00
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26 2.6362472864936795e+00 4.0116438051188350e+00 3.1473576257765501e+00
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27 -1.9103797042670241e+00 -4.3687665159467350e+00 2.0633187830108284e+00
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28 -2.6890947459520760e+00 -4.0329898501364472e+00 1.5451958805107964e+00
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29 -1.2598435219755979e+00 -3.6113182514368400e+00 2.2184764640185506e+00
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run_vel: ! |2
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1 6.6502876613817082e-04 6.0137715630290990e-04 -3.7231857614918870e-04
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2 4.4310732749849834e-03 -4.6860518880721125e-03 6.9172213803384598e-03
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3 -8.2879932936262470e-04 1.6675520063217355e-03 -3.6230664453296249e-04
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4 -2.3009589595040579e-03 -2.4940767601862654e-04 -6.7114948439266622e-03
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5 -9.9666600062292034e-03 -1.0192454842315554e-02 7.0756875873893878e-03
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6 -6.6466948691936705e-05 1.1100485529839253e-03 4.6221787716926475e-04
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7 -2.6664287463238046e-05 -5.6727672702013335e-04 -5.9340251907992480e-04
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8 2.1069461419280237e-04 -5.2276533772720711e-04 6.1543942080566469e-04
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9 3.5880864338550958e-03 -8.3291497817817185e-03 -1.6629312246477103e-02
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10 3.2193494737599299e-04 6.8203760452628106e-04 -1.4590168253026371e-04
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11 -3.7645937681506248e-03 -6.5457646086291748e-03 -6.2933396080559157e-03
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12 9.6775971858663215e-04 -6.5412431179954632e-04 -1.4911729864314906e-03
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13 -1.3236241180578574e-03 1.6172374806127285e-03 -6.1192476666208843e-04
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14 3.1820466835757160e-03 -7.0137200098607964e-03 2.4247294180746626e-03
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15 -3.3775929249580030e-03 4.3714311542646252e-04 1.4901523418484804e-02
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16 -1.8137388689900037e-04 -2.8790510242829455e-04 1.5850222165835152e-03
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17 5.6799086787377967e-04 2.7020817344844704e-04 5.3751629851417294e-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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