forked from lijiext/lammps
94 lines
5.3 KiB
YAML
94 lines
5.3 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Fri Jul 31 00:48:33 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/cut/coul/debye
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: lj/cut/coul/debye 1.4 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 2
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natoms: 29
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init_vdwl: 749.23722617441
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init_coul: -26.0958890796496
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init_stress: ! |2-
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2.1596680537714560e+03 2.1799981387253574e+03 4.6420976545835829e+03 -7.6548350425867341e+02 2.0048144081872266e+01 6.6900821136809998e+02
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init_forces: ! |2
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1 -2.1829139026870742e+01 2.7064090787392780e+02 3.3119491111196254e+02
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2 1.5701754868052237e+02 1.2915961355740393e+02 -1.8489536498584783e+02
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3 -1.3529855662941199e+02 -3.8710248987714789e+02 -1.4570422854462174e+02
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4 -7.8370180878499447e+00 2.1941829183448611e+00 -5.5731999279844171e+00
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5 -2.5604667413116657e+00 -3.7584026560692037e+00 1.2141377263583280e+01
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6 -8.3082613113549087e+02 9.6232088297431142e+02 1.1485380707197723e+03
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7 5.8015532373328760e+01 -3.3547193450229724e+02 -1.7157486431136676e+03
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8 1.4411475199393811e+02 -1.0771137463981212e+02 4.0207982036802639e+02
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9 7.9332915670561178e+01 8.3368945687049433e+01 3.4898045366987913e+02
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10 5.3103587657532114e+02 -6.1013475638134821e+02 -1.8359858525273583e+02
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11 -2.5819817041309627e+00 -5.6592345215670683e+00 -9.8130740736211717e+00
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12 1.8079447155615767e+01 1.0555578493149470e+01 -7.8662734482997472e+00
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13 7.9183961366567415e+00 -3.0824345890463416e+00 -1.9055304325808839e-01
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14 -3.6470428533107682e+00 7.9579182109691604e-01 -8.5565994833123149e+00
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15 -1.7375580223319070e-01 8.2687200488019936e+00 2.7827741877487497e+00
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16 4.6250324350984891e+02 -3.3052085054344798e+02 -1.1867602687515969e+03
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17 -4.5302555964617352e+02 3.1620743522091743e+02 1.2027851267183514e+03
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18 3.1172057919590007e-01 2.1927191249988613e+00 -7.2635277186353235e+00
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19 2.4846964827604721e+00 1.1632394735827003e+00 4.3705944220623305e+00
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20 -2.9403626543958659e+00 -3.4280064246787560e+00 3.2052011002407634e+00
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21 -6.9510130589665437e+01 -7.8974435798421439e+01 2.1840960585319743e+02
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22 -1.0605448087623037e+02 -2.6074908368204387e+01 -1.6454879058655996e+02
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23 1.7552669371316256e+02 1.0509195046614212e+02 -5.3815090431420394e+01
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24 3.5026426418405592e+01 -2.0499013986138579e+02 1.0826037595354416e+02
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25 -1.4491033706711323e+02 2.2203688472100755e+01 -1.2143934630149379e+02
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26 1.0977789988421326e+02 1.8272879163898688e+02 1.3038079797413314e+01
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27 5.0678817618137757e+01 -2.1955868715215880e+02 8.8185424604605416e+01
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28 -1.7648528302762318e+02 7.4689185913776114e+01 -1.1909838750514861e+02
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29 1.2585627905014329e+02 1.4488602163099455e+02 3.0900117397816587e+01
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run_vdwl: 147.037481382738
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run_coul: -20.1396343068848
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run_stress: ! |2-
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6.1398311849820323e+02 6.5650378455092607e+02 4.7137690161054064e+02 -3.2151120852672523e+02 -2.9570968547778616e+01 1.2424694343279589e+02
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run_forces: ! |2
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1 1.3656133179073334e+01 8.0616522225015075e+01 5.9787740302241787e+01
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2 1.8262033273818670e+01 1.3821167826707487e+01 -2.2481138367950884e+01
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3 -2.4696376905768912e+02 1.0400184139427286e+02 8.5553136859879714e+01
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4 -8.6517952963319953e+00 3.2781731694128835e+00 -6.2006727512600381e+00
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5 -1.8277213518969997e+00 -2.2560960623185209e+00 1.0356813604086874e+01
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6 1.1608487236138744e+02 -9.8399758360108862e+01 -1.4233144177572672e+02
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7 3.8113653005996682e+00 -1.0499207826060230e+01 -4.2018625863609152e+01
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8 -1.9893408596978592e+01 2.0489771831848163e+01 5.6229297988676983e+01
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9 1.1824584724858680e+01 1.1195851879728872e+01 5.0139753693178491e+01
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10 6.4554997939405595e+01 -7.6012639785135818e+01 -7.5542376502726427e+01
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11 -6.5748733588681647e+00 -7.7990959880951172e+00 -1.6575485595249791e+01
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12 1.4948937065846792e+01 1.2042990120717016e+01 -8.1891280989530770e+00
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13 7.1968271507898942e+00 -2.6556913166996550e+00 -1.6475347720452121e-01
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14 -3.1471276485632989e+00 5.7382783420357153e-01 -6.9252291084669633e+00
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15 -4.2751360019494283e-01 7.8775503859408849e+00 2.8504190622534749e+00
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16 5.2517152292875338e+01 -6.7579893612621319e+01 1.5789380652455790e+01
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17 -1.5010925963976343e+01 1.1385435455720447e+01 3.9487236133316003e+01
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18 -1.6058487306952166e-01 1.8341667176067371e+00 -6.9227011741431905e+00
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19 2.7669821917014534e+00 1.3639552565299315e+00 4.4799861516830930e+00
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20 -2.8203542331384761e+00 -3.2814628693165981e+00 2.8519909470358940e+00
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21 -9.0662706850320856e+00 -1.0832588571643534e+01 3.5533172888070368e+01
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22 -1.7803051058649928e+01 -4.5676701546936922e+00 -2.7335747130829528e+01
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23 2.6812396157412302e+01 1.5459928438900373e+01 -8.1258919568836152e+00
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24 1.1683664199640521e+01 -3.3377687787214661e+01 2.2030233455002143e+01
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25 -2.8943396971892735e+01 4.3197033192717331e+00 -2.4606011114273198e+01
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26 1.7093642657859082e+01 2.8976406535796528e+01 2.3495982101517199e+00
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27 2.9540767016519176e+00 -3.5544695703269284e+01 1.0562622773069535e+01
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28 -2.4164991452937812e+01 1.0332761765377002e+01 -1.6088852658796529e+01
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29 2.1288118952299396e+01 2.5236433880127677e+01 5.5066728549716784e+00
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...
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