forked from lijiext/lammps
78 lines
5.0 KiB
YAML
78 lines
5.0 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 20 10:08:15 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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fix rigid/npt/small
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pre_commands: ! ""
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post_commands: ! |
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fix test solvent rigid/npt/small molecule iso 1.0 1.0 100.0 temp 50.0 ${t_target} 1.0
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fix_modify test virial yes
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input_file: in.fourmol
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natoms: 29
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run_stress: ! |-
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-8.7531774792845880e+01 5.5811525713967427e+00 -5.5468297751741936e+01 -1.5316306340330462e+02 1.4641268099032845e+02 1.7263710124990443e+01
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global_scalar: 77.7898343033466
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run_pos: ! |2
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1 -4.6333219629017464e-01 2.7511450055072171e+00 -1.2865946102804671e-01
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2 1.7937148390197599e-01 3.2800405238541188e+00 -8.8510337855740406e-01
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3 -9.2104620265683845e-01 1.3941717929286863e+00 -6.2603796687146485e-01
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4 -1.8960869879713140e+00 1.6675144043870791e+00 -1.3178544214441361e+00
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5 -1.1426748052070774e+00 1.0535885915280208e+00 5.0562616550060646e-01
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6 1.7070712623534234e-01 2.7107933832759024e-01 -1.3571701846607818e+00
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7 2.2159329060533217e-01 1.0068698962056644e-02 -2.6593507556861287e+00
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8 1.1315940381700900e+00 -5.1414408469810713e-01 -6.8596713849764512e-01
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9 1.3675404538221958e+00 -2.6001531899017039e-01 3.5817751536668574e-01
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10 2.0752698846777538e+00 -1.5574812996955973e+00 -1.0070795245589732e+00
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11 1.8261547470632262e+00 -2.1745615463232557e+00 -2.0195839000289277e+00
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12 3.1626236108721919e+00 -5.2019677375527529e-01 -1.7266801053748662e+00
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13 4.3131602274136434e+00 -9.7533717592330937e-01 -1.7483045222381550e+00
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14 2.7211536303665351e+00 -4.3036348628164767e-01 -2.8715539682061753e+00
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15 3.1323683805789226e+00 6.4234915962461692e-01 -1.3123899007467301e+00
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16 2.7746546569033050e+00 -2.6258578189757298e+00 9.7666596945760631e-02
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17 2.3099360535750968e+00 -2.3017831004885014e+00 1.3305794265748698e+00
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18 2.2091748314050417e+00 3.3564440703049438e+00 -3.8370878209013126e+00
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19 1.5986312961637505e+00 2.9614993054696921e+00 -4.5778944294659887e+00
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20 2.8405364052349338e+00 4.0335971973396720e+00 -4.2659151034058365e+00
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21 5.2651527409770740e+00 -4.4761614286051783e+00 -3.9518304737729775e+00
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22 4.7192922285199597e+00 -4.6119045763260864e+00 -4.8062296932313151e+00
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23 6.1127575785040520e+00 -3.9811721112979788e+00 -4.2204729622207884e+00
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24 2.1290800759969954e+00 3.5132841007979358e+00 3.5392070210911051e+00
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25 1.3519459805791634e+00 3.6349473856919570e+00 2.8807586651537935e+00
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26 2.6413474240254864e+00 4.3893648731783070e+00 3.6035699963144729e+00
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27 -2.3204235087830414e+00 -4.7905434153253355e+00 2.3919287951693260e+00
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28 -3.1811356909799748e+00 -4.4206486004504146e+00 1.8095625809313809e+00
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29 -1.6019226098505461e+00 -3.9551927030788505e+00 2.5663248522870763e+00
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run_vel: ! |2
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1 7.7867804888392077e-04 5.8970331623292821e-04 -2.2179517633030531e-04
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2 2.7129529964126462e-03 4.6286427111164284e-03 3.5805549693846352e-03
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3 -1.2736791029204805e-03 1.6108674226414498e-03 -3.3618185901550799e-04
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4 -9.2828595122009308e-04 -1.2537885319521818e-03 -4.1204974953432108e-03
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5 -1.1800848061603740e-03 7.5424401975844038e-04 6.9023177964912290e-05
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6 -3.0914004879905335e-04 1.2755385764678133e-03 7.9574303350202582e-04
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7 -1.1037894966874103e-04 -7.6764845099077425e-04 -7.7217630460203659e-04
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8 3.9060281273221989e-04 -8.1444231918053418e-04 1.5134641148324972e-04
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9 1.2475530960659720e-03 -2.6608454451432528e-03 1.1117602907112732e-03
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10 4.5008983776042893e-04 4.9530197647538077e-04 -2.3336234361093645e-04
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11 -3.6977669078869707e-04 -1.5289071951960539e-03 -2.9176389881837113e-03
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12 1.0850834530183159e-03 -6.4965897903201833e-04 -1.2971152622619948e-03
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13 4.0754559196230639e-03 3.5043502394946119e-03 -7.8324487687854666e-04
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14 -1.3837220448746613e-04 -4.0656048637594394e-03 -3.9333461173944500e-03
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15 -4.3301707382721859e-03 -3.1802661664634938e-03 3.2037919043360571e-03
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16 -9.6715751018414326e-05 -5.0016572678960377e-04 1.4945658875149626e-03
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17 6.5692180538157174e-04 3.6635779995305095e-04 8.3495414466050911e-04
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18 7.2384391134040955e-04 -6.0015829216475349e-04 1.5957533238985767e-03
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19 1.7583138221050250e-03 -3.0158245947715639e-03 2.0310435057846504e-03
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20 -1.4153552731881595e-03 9.7835305937683196e-04 9.3881222519315256e-04
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21 -2.7591188769548157e-03 -5.1180650667742274e-04 2.2758295070616427e-03
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22 -3.2319732392443201e-03 -3.0809796458321497e-03 2.9861065761939520e-03
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23 6.9767442924221611e-04 -8.1543313165593767e-03 -8.9929522622873284e-04
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24 1.7345816996370428e-03 -1.8508160077952193e-03 1.0723416139295039e-03
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25 3.2855417747190488e-03 -4.5284294759700113e-03 -1.2529298996019375e-03
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26 -3.4004728773874863e-03 8.5952141315486798e-04 5.0505027866838918e-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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