2020-05-31 20:34:25 +08:00
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---
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2020-07-13 08:32:29 +08:00
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:18 202
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2020-05-31 20:34:25 +08:00
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epsilon: 7.5e-14
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prerequisites: ! |
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atom full
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pair lj/charmmfsw/coul/long
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2020-07-05 05:24:28 +08:00
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kspace ewald
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2020-05-31 20:34:25 +08:00
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: lj/charmmfsw/coul/long 7.0 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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lj14_1 2
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lj14_2 2
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lj14_3 2
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lj14_4 2
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implicit 0
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cut_coul 0
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cut_lj_inner 0
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cut_lj 0
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dihedflag 0
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natoms: 29
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init_vdwl: 749.251705989054
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init_coul: 225.827180766312
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init_stress: ! |2-
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2.1566094937593384e+03 2.1560530990309508e+03 4.6266529212379801e+03 -7.5506782353342248e+02 1.8227021990638967e+01 6.7620037217275819e+02
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init_forces: ! |2
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2020-07-13 08:32:29 +08:00
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1 -2.0618373626552401e+01 2.6955833573092627e+02 3.3303969396506022e+02
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2 1.5804319717424897e+02 1.2736063822960941e+02 -1.8761878466627212e+02
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3 -1.3527534338318793e+02 -3.8712699877774077e+02 -1.4567473528830732e+02
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2020-05-31 20:34:25 +08:00
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4 -7.9523020903170032e+00 2.1529962938615732e+00 -5.8368760819064258e+00
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2020-07-13 08:32:29 +08:00
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5 -3.0582454690551093e+00 -3.3883651472132241e+00 1.2083016198271880e+01
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6 -8.3040735281876164e+02 9.6005818831612623e+02 1.1483437217100532e+03
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7 5.8120183188995014e+01 -3.3519868008900056e+02 -1.7141419862873954e+03
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8 1.4294525383401310e+02 -1.0473937760984009e+02 4.0227445991846616e+02
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9 8.0782703429202101e+01 7.9461551296580339e+01 3.5173827121820989e+02
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2020-05-31 20:34:25 +08:00
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10 5.3094586501254332e+02 -6.1005662371375865e+02 -1.8379407904670273e+02
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11 -3.2540713857234724e+00 -4.8802161146254646e+00 -1.0222990207903377e+01
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12 2.0388091110930770e+01 1.0150742226451829e+01 -6.4963523985029319e+00
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2020-07-13 08:32:29 +08:00
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13 8.0249485710934128e+00 -3.2177002093689189e+00 -3.2678495197424434e-01
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2020-05-31 20:34:25 +08:00
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14 -4.4398052278519575e+00 1.0429913539528588e+00 -8.8467751198085232e+00
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15 1.4978596256476259e-01 8.2844606394138740e+00 2.0021853425956473e+00
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16 4.6252783996473397e+02 -3.3138889872979098e+02 -1.1873829939554298e+03
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17 -4.5576462057295754e+02 3.2171271687850162e+02 1.1992022991586828e+03
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2020-07-13 08:32:29 +08:00
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18 3.5418392431212775e-01 4.7666950088016655e+00 -7.8523501954113195e+00
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19 1.9902689115450887e+00 -7.2139023298995053e-01 5.5224968213342418e+00
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20 -2.9136777875143332e+00 -3.9878092877774995e+00 4.1255852058273952e+00
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21 -6.9665037751159531e+01 -7.7245640650607811e+01 2.1699095735249321e+02
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22 -1.0627531127811677e+02 -2.6762765679339545e+01 -1.6366194291183760e+02
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23 1.7552261337572088e+02 1.0442570448864844e+02 -5.2822754495524734e+01
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2020-05-31 20:34:25 +08:00
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24 3.5023928359069721e+01 -2.0265317738468417e+02 1.0716459705431049e+02
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25 -1.4546277876487738e+02 2.0973027609541496e+01 -1.2144535851522171e+02
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26 1.0987365276465498e+02 1.8142202765403476e+02 1.3660158894880757e+01
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2020-07-13 08:32:29 +08:00
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27 4.9789244657638250e+01 -2.1702149805292603e+02 8.7170399036639779e+01
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28 -1.7608373894634312e+02 7.3301640361340901e+01 -1.1852441542581737e+02
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29 1.2668889886115156e+02 1.4371742559187234e+02 3.1331337671189914e+01
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2020-05-31 20:34:25 +08:00
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run_vdwl: 146.984418782184
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run_coul: 231.552718447771
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run_stress: ! |2-
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6.0915007856838156e+02 6.3099838824423102e+02 4.5850607554549310e+02 -3.1002755587228529e+02 -2.9990072405370924e+01 1.3053392942843757e+02
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run_forces: ! |2
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2020-07-13 08:32:29 +08:00
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1 1.5318997633012293e+01 7.9282470099947048e+01 6.1573393434443460e+01
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2 1.9396999272425202e+01 1.2344971844181330e+01 -2.5333000837759226e+01
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3 -2.4626005501506296e+02 1.0353984998006756e+02 8.5144829284640295e+01
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2020-05-31 20:34:25 +08:00
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4 -8.8799856259659204e+00 3.3241617300288668e+00 -6.4497351833339280e+00
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2020-07-13 08:32:29 +08:00
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5 -2.3921454141208414e+00 -1.8640281437312123e+00 1.0409774478944096e+01
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6 1.1514346384921204e+02 -9.9343286537715102e+01 -1.4128641584477512e+02
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7 4.4122093406572382e+00 -1.0659281597809141e+01 -4.1672980599867493e+01
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8 -1.9867781402617986e+01 2.2749027849638232e+01 5.6456538922288530e+01
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9 1.3497172957239414e+01 6.1640093294898106e+00 5.3035463862509943e+01
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2020-05-31 20:34:25 +08:00
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10 6.4064102255027365e+01 -7.5531370201594868e+01 -7.5546935814661325e+01
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11 -7.3191636842038346e+00 -6.8854904578062648e+00 -1.7097042061708187e+01
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12 1.7332228392863261e+01 1.1587346868424788e+01 -6.6950828934139412e+00
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2020-07-13 08:32:29 +08:00
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13 7.3167791822564405e+00 -2.7360169821442826e+00 -4.0452212374013435e-01
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2020-05-31 20:34:25 +08:00
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14 -4.2030077377596005e+00 8.3859907399272549e-01 -7.1469744464368024e+00
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15 -2.3373953646206069e-01 7.7706204798387661e+00 2.0010820558039732e+00
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16 5.2778367018314924e+01 -6.8528235621428024e+01 1.3739509534437326e+01
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17 -1.8300930156419284e+01 1.7606503994603081e+01 3.7169152012489683e+01
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2020-07-13 08:32:29 +08:00
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18 -6.3733286099871089e-01 4.7975690998211729e+00 -6.5669661826136148e+00
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19 2.4125661259633855e+00 -8.7927489495834799e-01 5.4234307798268855e+00
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20 -2.7249482919955481e+00 -3.8905672633229722e+00 3.4620649386386178e+00
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21 -9.8190004451258179e+00 -9.2647209839754137e+00 3.5602652792868142e+01
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22 -1.7981853924556582e+01 -5.1466292474179509e+00 -2.7099080824449683e+01
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23 2.7159792255320504e+01 1.5032297318008172e+01 -7.6944157996404696e+00
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2020-05-31 20:34:25 +08:00
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24 1.1638937100298360e+01 -3.2222558430587675e+01 2.1229903540337908e+01
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25 -2.9814598104604816e+01 3.4701195764509549e+00 -2.4986476262046722e+01
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26 1.7326607847651687e+01 2.8422634525836045e+01 2.8030168332301861e+00
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2020-07-13 08:32:29 +08:00
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27 2.2655457281168090e+00 -3.4112829458217902e+01 1.0080954761238065e+01
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28 -2.4164705442321125e+01 9.4961850732044546e+00 -1.5922742944628450e+01
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29 2.2535478683856013e+01 2.4637922977176196e+01 5.7706045873779974e+00
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2020-05-31 20:34:25 +08:00
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...
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