forked from lijiext/lammps
100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 11 08:37:46 202
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epsilon: 2e-13
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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: 869.656344368552
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init_coul: 225.821851347828
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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: 106.167927306934
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run_coul: 232.783872560844
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run_stress: ! |2-
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5.4033889185122246e+02 5.4892479679809765e+02 2.8955268188032755e+02 -3.1667993134714584e+02 -5.9418514448016722e+01 1.4135196542323126e+02
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run_forces: ! |2
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1 1.5042191731528032e+01 7.0524187035940841e+01 5.3102809100251832e+01
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2 1.6025095744488677e+01 1.0007002564822953e+01 -2.1158887488756886e+01
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3 -2.9508462401688416e+02 1.5540064992154834e+02 1.0032166792537170e+02
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4 -4.6990139078806985e+00 1.7664569920998929e+00 -3.4155586861921678e+00
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5 -1.6647490390909379e+00 -7.1384403123709927e-01 5.6231913002355691e+00
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6 1.9229113649576860e+02 -1.6879183322567181e+02 -1.5821198229106906e+02
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7 1.3268779483228397e+00 -3.0212055830968931e+00 -1.3945914850434395e+01
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8 -3.0767951196938704e+01 3.3774724457681103e+01 4.1455210935792906e+01
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9 1.0981625491800322e+01 3.5815167138957573e+00 4.2835213672255946e+01
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10 7.0651342880628548e+01 -7.5364529395568468e+01 -6.2700552629269403e+01
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11 -4.6552675714512306e+00 -3.3640962703239836e+00 -1.0071392993905647e+01
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12 9.6965597982755973e+00 4.5621468027776313e+00 -2.1188034676686951e+00
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13 3.5106360312289651e+00 -1.2472769016775080e+00 -3.8580273777294372e-01
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14 -2.8511586869301606e+00 6.3130344465834132e-01 -3.6224094710691888e+00
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15 -2.5948083380200986e-02 3.6550635613088232e+00 4.1732526656150110e-01
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16 3.1351530288856495e+01 -4.3039257792019207e+01 1.7506979549615181e+01
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17 -9.2563361597161808e+00 1.1242483077205343e+01 1.2152712647114377e+01
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18 -5.9670063451193034e-01 4.9523968092195076e+00 -6.4763579876532082e+00
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19 2.3605517380981142e+00 -1.0192995004118002e+00 5.4296195197490729e+00
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20 -2.7295289246110710e+00 -3.9126947888476593e+00 3.4455303030875251e+00
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21 -6.6351057460657072e+00 -5.6936042652828442e+00 2.5340192741066605e+01
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22 -1.2600721158161978e+01 -3.7030538274119085e+00 -1.9178429616278798e+01
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23 1.8521699843022176e+01 1.0087220490406569e+01 -5.2549324889294233e+00
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24 8.9245858291795237e+00 -2.1746249717816461e+01 1.5024117239152851e+01
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25 -2.1454839054527017e+01 2.4698362443277517e+00 -1.7961262718374137e+01
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26 1.1612406206864165e+01 1.8957323737221003e+01 1.9242912492915349e+00
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27 8.6190447470516060e-02 -2.3639345383014803e+01 6.2652730906494423e+00
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28 -1.5812876277619852e+01 6.0673551856385073e+00 -1.0405040442005870e+01
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29 1.6452389982237243e+01 1.7576623643628043e+01 4.0631933291837985e+00
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...
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