113 lines
7.7 KiB
YAML
113 lines
7.7 KiB
YAML
---
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lammps_version: 27 Jun 2024
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date_generated: Sun Aug 4 23:15:54 2024
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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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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 nph/sphere aniso 1.0 1.0 100.0 ptemp ${t_target} fixedpoint 0.0 0.0 0.0 couple xy
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input_file: in.dipole
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natoms: 29
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global_scalar: 2.6530736625996396
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global_vector: ! |-
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24 -0.0002936071734534543 -0.0002936071734534543 -0.009802195812217977 -0.00022958924461494824 -0.00022958924461494824 -0.009426150676164044 0.00038215586827905636 -0.0001999367873398407 -0.00019998672264189484 0.0013055190397921663 -0.00019964191319805292 -0.00019997330643321473 -0.00016957632738679295 -0.00016957632738679295 -0.00016957632738679295 0.0015712213802849813 0.0015712213802849813 2.6485187819688596 7.594227018884582e-05 -3.973157233782066e-05 -3.974149551450151e-05 0.0016934776411678734 3.960194290753771e-05 3.973352558103608e-05
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run_pos: ! |2
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1 -2.7827104751341025e-01 2.4732379209353574e+00 -1.7098367287678773e-01
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2 3.0951603206194456e-01 2.9505189917751125e+00 -8.3691694167351027e-01
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3 -6.9644723315174417e-01 1.2472671215509692e+00 -6.1701736141854813e-01
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4 -1.5802282899284723e+00 1.4894431387677187e+00 -1.2482123062291377e+00
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5 -9.0694585604301725e-01 9.2501451815502911e-01 4.0592176435169947e-01
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6 2.9363360685403350e-01 2.2973702434039112e-01 -1.2704408274438599e+00
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7 3.3994545012798749e-01 -1.0583785999377149e-02 -2.4407493030729839e+00
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8 1.1644354609969190e+00 -4.8507587255234341e-01 -6.6916588289257639e-01
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9 1.3825436853436361e+00 -2.6560696592088551e-01 2.4916535088294367e-01
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10 2.0187770977723849e+00 -1.4266867551175855e+00 -9.5830822229072332e-01
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11 1.7878889969095608e+00 -1.9953652069550767e+00 -1.8755544230960393e+00
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12 3.0043797986784559e+00 -4.9051788127567164e-01 -1.6061034220347734e+00
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13 4.0464050870623778e+00 -8.9543443804534295e-01 -1.6239344875226056e+00
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14 2.6059193314002735e+00 -4.1999218982596354e-01 -2.6309257924047857e+00
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15 2.9664874399605337e+00 5.6033573646181978e-01 -1.2119048778102748e+00
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16 2.6506680737114801e+00 -2.3958645918178787e+00 3.5937989665356440e-02
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17 2.2316860653873727e+00 -2.1009813016703278e+00 1.1394583005162708e+00
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18 2.1378513381587831e+00 3.0168402813828923e+00 -3.4817857953777800e+00
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19 1.5344619259386985e+00 2.6308244456975824e+00 -4.2058565965374335e+00
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20 2.7633053374995198e+00 3.6822606095400445e+00 -3.8996717563703172e+00
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21 4.9050050829035721e+00 -4.0739242165503793e+00 -3.5862318085962848e+00
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22 4.3674628421751338e+00 -4.2041924913739006e+00 -4.4215946742376611e+00
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23 5.7358084937052700e+00 -3.5752857068686739e+00 -3.8441631947032109e+00
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24 2.0678043187996673e+00 3.1508969130048694e+00 3.1246452785877228e+00
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25 1.2994565215395681e+00 3.2745897745467882e+00 2.4848225346114337e+00
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26 2.5799862460845864e+00 4.0108398050525853e+00 3.1819959221711613e+00
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27 -1.9607824033721615e+00 -4.3543514030986543e+00 2.0895637397870637e+00
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28 -2.7398474814917915e+00 -4.0195447873597807e+00 1.5674291899980410e+00
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29 -1.3104384550303312e+00 -3.5982420074671468e+00 2.2459227533114134e+00
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run_vel: ! |2
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1 8.0241784898899828e-04 7.1649810278735066e-04 -4.3254783495965700e-04
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2 4.9920840652361133e-03 -4.7901355269900983e-03 8.0415105059913530e-03
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3 -1.0246626622144126e-03 1.9728648029617439e-03 -4.1786270885854935e-04
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4 -2.5514266874426894e-03 -3.8470310506857024e-04 -7.6419956671648758e-03
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5 -1.0997203136770467e-02 -1.1100959801421187e-02 7.4710776737198625e-03
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6 -9.6097534134826292e-05 1.3350328233459241e-03 5.6128607413785875e-04
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7 -4.3022722269905081e-05 -6.9147676609541530e-04 -7.0822487621355530e-04
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8 2.6656323611303379e-04 -6.4929896813388250e-04 6.8721556911616037e-04
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9 4.0217754987332535e-03 -9.3762987441709713e-03 -1.8217220558355389e-02
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10 3.9241017078855896e-04 7.9179015547129069e-04 -1.8323030547845370e-04
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11 -4.1986571777318281e-03 -7.2528133986728104e-03 -6.9700940876634846e-03
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12 1.1518085352395190e-03 -7.7797212668168298e-04 -1.7491524590193151e-03
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13 -1.1763167453607115e-03 2.1016758888847335e-03 -7.0140970399881373e-04
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14 3.4959302252370907e-03 -8.0425729559116862e-03 2.4731781160335134e-03
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15 -4.0163275838685760e-03 2.2205560641153996e-04 1.6595018075308821e-02
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16 -2.0953855224036243e-04 -3.5810043463447005e-04 1.8771712621666709e-03
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17 6.8683193653879806e-04 3.2771494523541197e-04 6.5315694215737502e-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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run_torque: ! |2
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1 -6.1277161704021292e+00 1.9449452655391706e+01 3.7526664376281076e+01
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2 3.0767989688067036e+01 3.1095664573129632e+01 3.2697892011874927e+01
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3 2.2092207761253846e+01 9.6389338768691211e+00 1.0028127498688024e+01
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4 -2.2507178174395555e+01 -1.4197261018991352e+00 -6.4386615845757671e+00
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5 -1.7803941502083841e+01 5.6481225018439211e+01 9.1704798140842918e+00
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6 -5.6807841245066328e+01 1.0336633607370787e+01 1.0855422628049993e+01
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7 1.7428760073365702e+01 2.1735188288933355e+01 1.4079824771977533e+01
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8 -4.4582355436297512e+01 3.0450757248883821e+01 7.5829367294428769e+00
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9 -1.5094915829787968e+01 -3.3576533301413953e+01 4.8166397377135084e+01
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10 1.0973094347830360e+01 1.0218907002108992e+00 -1.6721347822643487e+01
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11 1.0199558212882648e+01 7.6450610248304358e+01 7.2537880757255460e+00
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12 -4.0506844338089891e+00 -8.0783058629913533e+00 2.1055641652117071e+01
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13 -2.5706624333996821e+01 -3.7331353985395603e+00 5.7614346871351920e+01
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14 -2.0102378399944961e+01 2.5390298020315729e+00 4.9962644272992485e+01
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15 -3.7648498429414794e+01 2.0383290723231617e+00 3.3833639045692223e+01
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16 8.8927003637482454e+00 2.2317953694806178e+01 1.5164434404993270e+00
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17 -1.3327651474225521e+01 1.1591459940419933e+01 -2.7283321708754809e+00
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18 3.6524766681800806e+01 -4.7816118461394638e+01 4.6213750281233303e+01
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19 -3.6246551451623761e+00 -1.3874877124324456e+00 2.1151300943644827e+01
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20 5.7826471881067590e+01 -2.4328702316447824e+01 -7.4041280047991904e+00
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21 -1.5962315578441567e+01 -1.4839879129664279e+01 2.0149340395387977e+01
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22 -3.4861177509964607e+00 -3.5697227554916346e+01 -2.9750776757149413e+01
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23 -8.2634839072258348e+00 3.3737771191416826e+01 -1.2660276418845287e+01
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24 1.8703854501504455e+01 -1.5645088023891809e+01 -2.2733605897829513e+01
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25 1.5612004327982518e+00 -8.2018511111335837e+00 -2.8085016931855002e+01
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26 2.0140400378282479e+01 -7.8754459706884248e+00 -1.0601583601036417e+01
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27 -1.0975843760114651e+01 -3.9669607217153306e+01 -5.1221146281394347e+01
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28 3.8358449521425966e+00 2.0130999061460240e+00 -1.3672233012382646e+00
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29 2.4433070051020643e+01 4.2903727282924805e+01 -2.2734945786369632e+01
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...
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