92 lines
5.3 KiB
YAML
92 lines
5.3 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 21:47:22 202
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epsilon: 2e-13
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prerequisites: ! |
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atom full
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pair tip4p/long
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kspace pppm/tip4p
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pre_commands: ! |
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variable newton_pair delete
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variable newton_pair index on
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post_commands: ! |
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pair_modify compute no
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kspace_style pppm/tip4p 1.0e-4
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kspace_modify gewald 0.215
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kspace_modify diff ad
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input_file: in.fourmol
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pair_style: tip4p/long 5 2 5 1 0.15 10.0
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pair_coeff: ! |
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* *
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extract: ! ""
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natoms: 29
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init_vdwl: 0
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init_coul: 0
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init_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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init_forces: ! |2
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1 -1.6809785304537112e-01 7.7243293472582270e-02 -3.1124015681821427e-02
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2 4.1980726001272201e-02 -9.6344727019999465e-02 6.8723267889623407e-02
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3 -1.1290181559406516e-02 -1.3986810703326108e-03 -4.0449273171178242e-04
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4 6.4180663919932018e-02 4.3869742365413170e-03 4.4102218793289818e-03
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5 5.8627656774385022e-02 1.1676758252722913e-02 2.7456219217340350e-04
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6 9.8698686495987981e-02 1.1134505824513691e-01 5.5662453921433909e-02
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7 -5.4981384502420315e-02 -1.2729624783370946e-01 -1.0702409664447440e-01
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8 2.9093018800741884e-02 -1.6776583168811118e-01 -5.3973925795450843e-02
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9 -2.2573863730626292e-02 1.0450218002304656e-01 4.3857993121627359e-02
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10 -2.9918435901243969e-02 3.6024333771961570e-02 1.9347073021049870e-02
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11 -4.0919623037572878e-02 4.9133428122900509e-02 2.4530008114216417e-02
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12 1.9043975717948627e-01 -1.1915737702049632e-01 -9.4724767025785736e-02
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13 -7.3913695596029436e-02 4.2717183776560232e-02 3.5060402153440820e-02
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14 -6.1308334461175361e-02 3.8084837215597481e-02 3.0694894312647970e-02
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15 -5.9247666663936910e-02 2.1420139829611457e-02 2.9880552760819527e-02
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16 -2.5519071529730791e-01 2.1678768799299591e-01 1.8106595531363562e-01
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17 2.1398412549983931e-01 -2.2975780454711417e-01 -1.6879346342850801e-01
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18 4.3415261511745867e-01 4.5487600177274173e-01 -4.0861338791658314e-01
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19 -1.5381320430133674e-01 -2.1675144413868330e-01 1.9242923974024728e-01
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20 -1.9823792937308013e-01 -2.5292537400352705e-01 2.3347012008216270e-01
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21 2.7142965848670586e-01 -7.0295045502922357e-02 -1.1577547904008423e-01
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22 -1.4112323069616484e-01 1.0195878838213308e-01 4.0919603560679543e-02
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23 -6.8742735564777113e-02 4.8922515021678464e-02 7.5976523709801971e-02
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24 1.9448232085504302e-01 2.6282345563046650e-01 1.4182532400836689e-01
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25 -8.4042575595479271e-03 -1.1474987223327508e-01 -1.9078352702527650e-02
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26 -1.2029909528753038e-01 -1.8119282689842914e-01 -1.0111307385193367e-01
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27 -2.9685257554531080e-01 1.4955983241615067e-01 -1.3576794621487637e-01
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28 1.7446093617279862e-01 -7.8919395569625614e-02 1.1690243744876459e-01
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29 1.0553599473930267e-01 -1.5396091614757832e-02 9.1984572638783749e-02
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run_vdwl: 0
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run_coul: 0
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run_stress: ! |2-
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0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_forces: ! |2
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1 -1.6327016159094090e-01 8.0968775080487609e-02 -1.9057740315649177e-02
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2 3.6756296703766365e-02 -1.0113317380792809e-01 6.0831820828548482e-02
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3 -1.1220130310185358e-02 -1.2873693746196493e-03 1.7717288421147638e-04
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4 6.4434176826608319e-02 3.8547971879159763e-03 2.2046180003745417e-03
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5 5.8146037594448807e-02 1.1493405255261257e-02 -2.1440439235576119e-03
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6 9.6294438116174594e-02 1.0995910471385580e-01 3.9604998747028788e-02
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7 -5.3755922780231773e-02 -1.2866538407292144e-01 -9.4614834808219889e-02
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8 3.3465695467828273e-02 -1.6841232697574429e-01 -3.8778639525166282e-02
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9 -2.5874980008098788e-02 1.0439592916043203e-01 3.4799270386712267e-02
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10 -3.0568851350642606e-02 3.6596614752739134e-02 1.7282557508635346e-02
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11 -4.1696331840499708e-02 5.0675537371867349e-02 2.2292204740086811e-02
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12 1.9333981270162426e-01 -1.1957318361404981e-01 -8.6368555260783922e-02
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13 -7.4767725722354822e-02 4.2999279194184899e-02 3.2479575012829658e-02
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14 -6.2248578079244339e-02 3.8595239986566922e-02 2.8254869347983592e-02
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15 -5.9777898135139680e-02 2.0923058592942780e-02 2.6730851695055288e-02
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16 -2.5878563532782828e-01 2.2115632012914738e-01 1.7013872757996668e-01
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17 2.1682302313483293e-01 -2.3060773748883762e-01 -1.6026158840957294e-01
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18 4.4898801509343816e-01 4.7792857022602275e-01 -3.9208356519291421e-01
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19 -1.5901216465920184e-01 -2.2478034484596351e-01 1.8906116902548784e-01
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20 -2.0699071563879207e-01 -2.6542183627950383e-01 2.2730292314095973e-01
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21 2.7420236009719984e-01 -9.0375179207321063e-02 -1.0621302555517549e-01
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22 -1.4319312663828224e-01 1.1158957786318151e-01 3.9044766887204208e-02
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23 -6.8960913905078261e-02 5.7269183408297925e-02 7.2072688404076241e-02
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24 1.9906301545208713e-01 2.6110100621290372e-01 1.3838213072573724e-01
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25 -1.2270276865203059e-02 -1.1406791377804390e-01 -2.1122481536264309e-02
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26 -1.2083309670186375e-01 -1.8011753211776035e-01 -9.9687933435588183e-02
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27 -2.9760109703929560e-01 1.4824157042986708e-01 -1.2831121563427098e-01
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28 1.7494250607632428e-01 -7.7334099291327382e-02 1.1251135785411925e-01
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29 1.0569277390627015e-01 -1.5202257915681323e-02 8.7850209707002996e-02
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...
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