83 lines
5.0 KiB
YAML
83 lines
5.0 KiB
YAML
---
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lammps_version: 30 Jul 2021
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date_generated: Sun Aug 22 14:04:41 2021
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epsilon: 5e-14
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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 nvt/sphere temp 50.0 ${t_target} 1.0 mtk no tchain 1
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input_file: in.dipole
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natoms: 29
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global_scalar: 9.924697652139482
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global_vector: ! |-
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4 0.43730807201701893 0.3665139279582142 8.603313153695396 1.321384498444087
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run_pos: ! |2
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1 -2.7857754700604942e-01 2.4737788516853181e+00 -1.7257396330013031e-01
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2 3.0850115944710327e-01 2.9513142622511719e+00 -8.4681556480583575e-01
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3 -6.9632348687864432e-01 1.2471236694194847e+00 -6.2298052323011499e-01
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4 -1.5801760404603551e+00 1.4901171554125783e+00 -1.2587444137786121e+00
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5 -9.0554110755246675e-01 9.2669147227396242e-01 4.0873213467368236e-01
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6 2.9378026057366557e-01 2.2943212036894861e-01 -1.2831635420654603e+00
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7 3.4006761483004838e-01 -1.0377733744958867e-02 -2.4645683173858011e+00
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8 1.1646826875098761e+00 -4.8500807795966860e-01 -6.7587787331337879e-01
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9 1.3822063251019909e+00 -2.6401397156226225e-01 2.5396960414860481e-01
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10 2.0192493111993715e+00 -1.4272889150482639e+00 -9.6768735273395645e-01
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11 1.7890303309094977e+00 -1.9946965130909404e+00 -1.8925075194694674e+00
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12 3.0049434516100972e+00 -4.9045861663050150e-01 -1.6214756179261760e+00
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13 4.0471182890478579e+00 -8.9651185156943869e-01 -1.6397072178431196e+00
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14 2.6062444242656060e+00 -4.1840193127005565e-01 -2.6565200131776696e+00
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15 2.9685592646673440e+00 5.6091711077199957e-01 -1.2267010594920404e+00
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16 2.6514875718616819e+00 -2.3964428457417650e+00 3.5797286851782795e-02
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17 2.2321504030007735e+00 -2.1016981176998364e+00 1.1504578084374257e+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 5.2257770354932154e-04 4.7726828362807159e-04 -3.0522943208439779e-04
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2 3.4303751874469003e-03 -4.2180945960503015e-03 5.7574961491201398e-03
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3 -6.3573466121110811e-04 1.3140213521350944e-03 -2.7079367477976345e-04
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4 -1.7843971684490102e-03 -1.5758975301724453e-04 -5.2242082857429815e-03
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5 -8.2227072251703434e-03 -8.5099569970796176e-03 5.4461443188764114e-03
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6 -3.5789209403806848e-05 8.6848093647978709e-04 3.1971012031399495e-04
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7 -2.0124049923183828e-05 -4.3697732547062844e-04 -4.3839548145203488e-04
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8 1.5805774595943576e-04 -4.0027425549530725e-04 5.0330078142215727e-04
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9 2.8822403754462044e-03 -6.8160818050074937e-03 -1.4036982183720429e-02
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10 2.4663804309963576e-04 5.4279437979848030e-04 -1.1317926570306191e-04
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11 -3.1643374866053933e-03 -5.2717858128617659e-03 -4.7921591091986638e-03
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12 7.5165507333444870e-04 -5.1625440836408566e-04 -1.1731908604625757e-03
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13 -1.4118493310107778e-03 1.1905767851418953e-03 -4.3306400341166124e-04
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14 2.7000698448074820e-03 -5.6421006571202859e-03 2.4657183892946815e-03
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15 -2.5296352230596542e-03 4.9931947404907172e-04 1.2186033148767310e-02
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16 -1.5201520334258555e-04 -2.1134042562761171e-04 1.2515192941693037e-03
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17 4.4810518325242047e-04 2.0606663095337985e-04 3.9041801229218047e-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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