106 lines
6.1 KiB
YAML
106 lines
6.1 KiB
YAML
---
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lammps_version: 24 Aug 2020
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date_generated: Tue Sep 15 09:44:11 202
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epsilon: 5e-12
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prerequisites: ! |
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atom full
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pair buck/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 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: buck/coul/long 8.0
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pair_coeff: ! |
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1 1 170339.505032359 0.166879344173798 13.642356513989
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1 2 85988.1490021027 0.116722557424471 0.80085535265993
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1 3 169866.420176425 0.190286500706475 29.9623467274028
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1 4 147160.913151695 0.186942613268455 23.3320434749744
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1 5 147160.913151695 0.186942613268455 23.3320434749744
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2 2 43972.4676803832 0.0665738276248451 0.0138732735747516
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2 3 85535.686235147 0.140128612516736 2.39406114840173
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2 4 45975.8370021332 0.0331639834863857 0.000214673167591639
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2 5 74124.142292174 0.136784828511181 1.79395952625758
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3 3 169504.649065961 0.213692863412526 60.0617510100503
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3 4 146835.114678908 0.210349185259049 47.3225728524629
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3 5 146835.114678908 0.210349185259049 47.3225728524629
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4 4 127198.698386798 0.207005479340455 37.2289658745028
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4 5 127198.698386798 0.207005479340455 37.2289658745028
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5 5 127198.698386798 0.207005479340455 37.2289658745028
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extract: |
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a 2
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c 2
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natoms: 29
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init_vdwl: 143.749538808172
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init_coul: 225.821851347828
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init_stress: ! |2-
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2.6268454452041823e+02 2.4453034872573909e+02 4.2238507009368755e+02 -4.9838199048167084e+01 2.3794897203338820e+01 5.6299165106627711e+01
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init_forces: ! |2
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1 -1.4474052262781707e+00 3.7999183443091532e+01 4.9063400900882343e+01
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2 2.3385017679384788e+01 1.6548231181838087e+01 -2.9130920371446880e+01
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3 -1.9509489622699441e+01 -5.0839327684667758e+01 -2.0151992724895461e+01
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4 -4.2902698483379460e+00 1.1246088352668280e+00 -3.2386592277553286e+00
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5 -1.8673394012235236e+00 -1.5566611682779825e+00 6.0081949551890688e+00
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6 -6.9623879488142080e+01 7.3169302117784667e+01 6.3504459997218845e+01
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7 2.4975254770251493e-02 -2.0564774398673958e+01 -1.2606741860880437e+02
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8 1.1999196836818236e+00 -1.8702544022831433e+00 3.7422575629902390e+01
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9 1.2011009193361724e+01 5.3887615764585695e+00 4.7397748747863012e+01
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10 4.8240765387917108e+01 -6.2509801297517150e+01 -1.8154762700810966e+01
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11 -2.0864928546115524e+00 -1.9911621101418937e+00 -5.4829375327018175e+00
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12 1.1614107202531073e+01 3.5496528089903685e+00 -2.2649469941153249e+00
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13 4.3603056094609522e+00 -1.7673747099280761e+00 -2.5815688976933515e-01
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14 -2.8755552638855830e+00 7.2403078057363779e-01 -4.7878684746999269e+00
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15 2.4918578323277843e-01 4.4128456455920206e+00 6.2377935901570924e-01
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16 4.0306844793931070e+01 -3.2805118988332588e+01 -8.8341495759274920e+01
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17 -3.8536199497921800e+01 3.0773683577489109e+01 9.2201615551609976e+01
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18 3.5425828778819468e-01 4.7680468521907855e+00 -7.8548107007799359e+00
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19 1.9901652318477703e+00 -7.2127600740685582e-01 5.5218638727262812e+00
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20 -2.9133494734029162e+00 -3.9874392912479504e+00 4.1253629519529644e+00
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21 -8.8844119985511476e+00 -8.3728460838277563e+00 2.7527584795154674e+01
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22 -1.5742527077437737e+01 -4.8230872748225346e+00 -2.1626094249722723e+01
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23 2.4211619221384300e+01 1.3610518265001451e+01 -5.3978657157412622e+00
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24 5.3555809158557306e+00 -2.4300719122669800e+01 1.3582566159146289e+01
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25 -2.1457592644703400e+01 1.0103847363570693e+00 -1.7195993292822706e+01
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26 1.5538194941604695e+01 2.3034566428224533e+01 2.9963416382248851e+00
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27 4.6275295196719846e+00 -2.6304781961228922e+01 9.9375751500151814e+00
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28 -2.3342788353122209e+01 7.6604232094857601e+00 -1.5178333088875645e+01
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29 1.9107822043893268e+01 1.8640385042681956e+01 5.2191866233149646e+00
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run_vdwl: 143.568625150522
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run_coul: 225.788808998821
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run_stress: ! |2-
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2.6294594847725642e+02 2.4453683914902376e+02 4.2104383378157951e+02 -4.9562445401925707e+01 2.3914879352797943e+01 5.6454589328617381e+01
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run_forces: ! |2
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1 -1.3621151007759384e+00 3.7949611681165642e+01 4.8882910701267754e+01
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2 2.3313153075555253e+01 1.6527266162744677e+01 -2.8962793540179902e+01
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3 -1.9562188637517966e+01 -5.0757827783982343e+01 -2.0130265405492420e+01
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4 -4.2682568034340393e+00 1.1154389084555678e+00 -3.2314366998201445e+00
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5 -1.8625493970002989e+00 -1.5514316497597296e+00 5.9921923115893669e+00
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6 -6.9326247061858254e+01 7.2909927111590818e+01 6.2944602193560634e+01
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7 3.4832663581628100e-02 -2.0499393301450638e+01 -1.2522826643820707e+02
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8 9.0670403346768502e-01 -1.5919138753711515e+00 3.7346445794995468e+01
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9 1.1981952988875207e+01 5.2954780010491298e+00 4.7222273270737610e+01
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10 4.8287238827624648e+01 -6.2564954274070864e+01 -1.8223696863479493e+01
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11 -2.0738818091213398e+00 -1.9562274367942059e+00 -5.4253443096505780e+00
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12 1.1608251223594838e+01 3.5317859313813327e+00 -2.3163278555520344e+00
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13 4.3427809492359231e+00 -1.7528748909332694e+00 -2.5693726482457357e-01
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14 -2.8597830375190867e+00 7.1515056834637325e-01 -4.7421273851472252e+00
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15 2.4127304609604885e-01 4.4180887752398439e+00 6.3290182085992674e-01
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16 4.0230681127975522e+01 -3.2795677718536780e+01 -8.8232776722459903e+01
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17 -3.8476988589339669e+01 3.0792149589958601e+01 9.2067864482403124e+01
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18 3.0293743026365305e-01 4.7176246301139759e+00 -7.8157692762739392e+00
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19 2.0278927660766186e+00 -6.9161128852287146e-01 5.5372099589687478e+00
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20 -2.8995643155647226e+00 -3.9662472043348713e+00 4.0719664982348496e+00
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21 -8.9496495866893770e+00 -8.3606427522374158e+00 2.7578427002265748e+01
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22 -1.5805965794056222e+01 -4.8571783278624654e+00 -2.1662156654758807e+01
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23 2.4340461414385292e+01 1.3631564888989741e+01 -5.4128676690577224e+00
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24 5.5322204891796574e+00 -2.4563086688211044e+01 1.3798829395773595e+01
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25 -2.1784357359702700e+01 1.0178260747662937e+00 -1.7475081320671158e+01
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26 1.5689519749259118e+01 2.3291491650045245e+01 3.0620313921466829e+00
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27 4.7041574213610797e+00 -2.6382316193081344e+01 9.9352115707765005e+00
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28 -2.3442595887193505e+01 7.6899937910318199e+00 -1.5219902699160384e+01
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29 1.9130086173240947e+01 1.8687985620269931e+01 5.2628837111553093e+00
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...
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