101 lines
5.5 KiB
YAML
101 lines
5.5 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:32 2022
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epsilon: 2e-13
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skip_tests: gpu
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prerequisites: ! |
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atom full
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pair lj/expand/coul/long
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kspace ewald
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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 16
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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/expand/coul/long 8.0
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pair_coeff: ! |
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1 1 0.02 2.0 0.2
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2 2 0.005 0.9 0.05
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2 4 0.005 0.5 0.0
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3 3 0.02 3.0 0.1
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4 4 0.015 2.8 0.2
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5 5 0.015 3.0 0.1
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extract: ! |
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epsilon 2
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sigma 2
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delta 2
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cut_coul 0
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natoms: 29
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init_vdwl: 869.6563443685516
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init_coul: 225.82185134782813
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init_stress: ! |2-
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2.5921580798556824e+03 2.4223089706490100e+03 6.9507399900138435e+03 -7.6459625746898860e+02 -1.7918243325539206e+02 1.1183600494596001e+03
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init_forces: ! |2
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1 -4.7163196497192146e+01 2.2834247625360311e+02 3.4399686846972884e+02
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2 1.7562443791586878e+02 1.4182973406537658e+02 -2.0831292012253465e+02
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3 -1.2508615412049755e+02 -3.6798478260953948e+02 -1.3720477930247748e+02
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4 -3.9145743494796221e+00 1.0488899572714241e+00 -2.9680203360986748e+00
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5 -1.8403214518471285e+00 -1.4631780700724715e+00 6.0818530886023696e+00
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6 -9.2216725569750508e+02 1.2287745556395873e+03 2.2653003204922916e+03
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7 1.0275707715277815e+02 -5.6390694237167190e+02 -2.8553236443303790e+03
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8 1.6813921486566832e+02 -1.4215967617670751e+02 3.8455917576207537e+02
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9 9.1633374940159385e+01 9.1135118386813176e+01 3.9972970646304736e+02
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10 5.5213457218623114e+02 -6.1976136770574067e+02 -1.8860732949551110e+02
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11 -2.0653676548734623e+00 -1.9067206261734890e+00 -5.3629739888026009e+00
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12 1.0622339925344464e+01 3.7670291242792402e+00 -1.8951382266525523e+00
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13 3.7979474711116428e+00 -1.5435841677028326e+00 -2.4862374988427219e-01
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14 -2.6935753079358653e+00 6.8698435600643282e-01 -4.3199667618308677e+00
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15 2.5305888243541896e-01 3.8734446145889341e+00 4.3728358791332234e-01
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16 7.2257309763088028e+02 -5.0816302227466247e+02 -1.9004596843358918e+03
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17 -7.2145162977104178e+02 5.0721299303460768e+02 1.9029446585142175e+03
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18 3.5593760651461531e-01 4.7720712851654818e+00 -7.8585043264622421e+00
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19 1.9901790463157074e+00 -7.2114219691675963e-01 5.5216951671183532e+00
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20 -2.9133073882620311e+00 -3.9873665785059766e+00 4.1253505922291556e+00
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21 -1.0687319963014248e+02 -1.1890793903453265e+02 3.3030668864705302e+02
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22 -1.6028118611248254e+02 -3.9850735525595468e+01 -2.4839117530412136e+02
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23 2.6673946951865724e+02 1.5917281609743972e+02 -8.1412459717501179e+01
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24 5.1622158847869976e+01 -3.1012002774355045e+02 1.6256339581267164e+02
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25 -2.1901544635946527e+02 3.2814415857796341e+01 -1.8327904858335660e+02
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26 1.6682970674933870e+02 2.7704983923248733e+02 2.0098821433126425e+01
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27 7.8770042449054543e+01 -3.3142512528162013e+02 1.3455926006838362e+02
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28 -2.6908794843481189e+02 1.1327040466303316e+02 -1.8145185186649925e+02
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29 1.9071054758730884e+02 2.1815083779493665e+02 4.6871042349543053e+01
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run_vdwl: 803.9124657625873
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run_coul: 225.97334054480308
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run_stress: ! |2-
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2.5084553392801040e+03 2.3461212458808004e+03 6.1654627414386759e+03 -7.3514732916023047e+02 -9.9027288618554820e+01 9.7331742333795171e+02
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run_forces: ! |2
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1 -4.2201968983480818e+01 2.2703250918183244e+02 3.3273391857664939e+02
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2 1.6847858917522532e+02 1.3606134425305123e+02 -1.9941084927862011e+02
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3 -1.2321340705603887e+02 -3.6062056377045991e+02 -1.3466646681149803e+02
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4 -3.9006884714982819e+00 1.0481963482537391e+00 -2.9623262208753411e+00
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5 -1.8354590445993366e+00 -1.4475985458822811e+00 6.0631541616850688e+00
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6 -8.9032783165875003e+02 1.1299289305600901e+03 1.8321300104691832e+03
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7 9.0158583662611690e+01 -4.7901213016750285e+02 -2.4015892783915565e+03
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8 1.6365573654861791e+02 -1.3684972290604640e+02 3.7667493258180303e+02
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9 8.8106367580194899e+01 8.7126559913584771e+01 3.8395970377730640e+02
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10 5.4114622586876146e+02 -6.0733095341541161e+02 -1.8582514463785989e+02
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11 -2.0714191218560298e+00 -1.8800119690008286e+00 -5.3424055254285800e+00
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12 1.0617705006319277e+01 3.7630395021704914e+00 -1.9585665078285754e+00
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13 3.7741408187689349e+00 -1.5246126016888013e+00 -2.5130650630696405e-01
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14 -2.6822847012173630e+00 6.7873500916113760e-01 -4.2603412055046181e+00
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15 2.4508105587150078e-01 3.8809575253492499e+00 4.4310063545952177e-01
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16 6.3905092407863981e+02 -4.5086949033001724e+02 -1.6791697715339947e+03
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17 -6.3783959427127570e+02 4.4979249601458264e+02 1.6817610536555267e+03
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18 3.0272280708718891e-01 4.7379291651913418e+00 -7.8034285340864544e+00
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19 2.0244726205539298e+00 -7.0657827206446511e-01 5.5357060725112586e+00
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20 -2.8988776137183003e+00 -3.9683999544111010e+00 4.0691993477934831e+00
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21 -1.0341263075995995e+02 -1.1423840166039041e+02 3.1936021053378994e+02
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22 -1.5542365647206464e+02 -3.8890276027745244e+01 -2.4024326774935034e+02
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23 2.5841715889810058e+02 1.5354615590321063e+02 -7.8607987174134777e+01
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24 5.3896923102196574e+01 -3.0322949731248093e+02 1.6130632782089333e+02
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25 -2.1735274208997180e+02 3.2245934788915356e+01 -1.8200420439742288e+02
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26 1.6288956112688177e+02 2.7072961131831073e+02 2.0080125537481287e+01
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27 7.5273517621355438e+01 -3.2045428878968869e+02 1.2880796778486720e+02
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28 -2.5930439613689083e+02 1.0912216185993132e+02 -1.7454257114826569e+02
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29 1.8442724641013544e+02 2.1132796437915553e+02 4.5712504667783321e+01
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...
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