forked from lijiext/lammps
104 lines
6.2 KiB
YAML
104 lines
6.2 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 16:17:55 202
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epsilon: 2.0e-9
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prerequisites: ! |
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atom full
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pair buck/long/coul/long
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kspace ewald/disp
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pre_commands: ! ""
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post_commands: ! |
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pair_modify table 0
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kspace_style ewald/disp 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/long/coul/long long 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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natoms: 29
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init_vdwl: 143.844961202964
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init_coul: 225.821815126925
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init_stress: ! |2-
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2.6272111873723196e+02 2.4458742404218080e+02 4.2242967619246474e+02 -4.9851077637716458e+01 2.3789370276650072e+01 5.6295168409689467e+01
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init_forces: ! |2
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1 -1.4505624410494478e+00 3.8004146845640946e+01 4.9065031053880901e+01
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2 2.3385004323266994e+01 1.6548373003634683e+01 -2.9130977751412878e+01
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3 -1.9512019437951746e+01 -5.0838222458975778e+01 -2.0151694098876884e+01
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4 -4.2904209818932246e+00 1.1246498890619860e+00 -3.2387274210462231e+00
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5 -1.8674709846410773e+00 -1.5566490773014534e+00 6.0082552497191397e+00
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6 -6.9625355347470915e+01 7.3169400283632356e+01 6.3503698624949230e+01
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7 2.2872748139782947e-02 -2.0565225036292986e+01 -1.2607142869450965e+02
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8 1.1996695065424641e+00 -1.8715100009380692e+00 3.7423138153540876e+01
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9 1.2011042893923937e+01 5.3887310332750928e+00 4.7397823880093092e+01
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10 4.8241827191543997e+01 -6.2511416543000180e+01 -1.8155085286183130e+01
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11 -2.0864825271762375e+00 -1.9912622313285950e+00 -5.4830247539805992e+00
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12 1.1616718033393738e+01 3.5495575455578630e+00 -2.2659927233488144e+00
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13 4.3604500704930667e+00 -1.7673671146127139e+00 -2.5819544454075111e-01
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14 -2.8754771443668155e+00 7.2404586566233820e-01 -4.7880073941201999e+00
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15 2.4933061678330612e-01 4.4129067076138435e+00 6.2372609624633168e-01
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16 4.0308368847826046e+01 -3.2807263621689664e+01 -8.8340531400600753e+01
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17 -3.8534551365139798e+01 3.0771085961339129e+01 9.2205187827301017e+01
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18 3.5576850500834917e-01 4.7710862431354206e+00 -7.8576979196455978e+00
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19 1.9901900021180869e+00 -7.2120494406854874e-01 5.5217488469162515e+00
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20 -2.9133095976939076e+00 -3.9873825539762580e+00 4.1252912728686368e+00
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21 -8.8829720545896826e+00 -8.3744024680716311e+00 2.7526234064504237e+01
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22 -1.5742514391100176e+01 -4.8231234667069982e+00 -2.1626154413397067e+01
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23 2.4211676287893816e+01 1.3610504586141577e+01 -5.3979045461797428e+00
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24 5.3565422099278761e+00 -2.4298981889237417e+01 1.3585253788291306e+01
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25 -2.1457575285633951e+01 1.0104637714343605e+00 -1.7195902085341874e+01
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26 1.5538242805947316e+01 2.3034633528199404e+01 2.9964006765042197e+00
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27 4.6260665161027301e+00 -2.6306305085064849e+01 9.9386139884880809e+00
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28 -2.3342848199176302e+01 7.6603913259359970e+00 -1.5178322120241885e+01
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29 1.9107789198971762e+01 1.8640339901000139e+01 5.2192425301227203e+00
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run_vdwl: 121.820811602613
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run_coul: 226.519747786328
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run_stress: ! |2-
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2.3593826615226715e+02 2.1792041311943646e+02 3.4560172019637611e+02 -4.8502991882245020e+01 2.2039232897011228e+01 5.0726515973183886e+01
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run_forces: ! |2
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1 1.5666349315550070e+00 3.4710341729971233e+01 4.0150016624471270e+01
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2 1.8094852293428666e+01 1.2213721963181198e+01 -2.2605094931423100e+01
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3 -1.8972759900386876e+01 -4.2046446200548125e+01 -1.6680121843579688e+01
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4 -4.0732080275625835e+00 1.1077591067974766e+00 -3.1426639160757777e+00
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5 -1.7470375420510103e+00 -1.3412893586407983e+00 5.6287509744521405e+00
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6 -5.9374893247539525e+01 6.0904801984442493e+01 4.0744682370820570e+01
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7 9.5035278476552676e-01 -1.6630191907063832e+01 -9.4755377787677503e+01
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8 -5.2839734253333180e-02 8.2576919029247553e-01 3.5936866412989822e+01
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9 1.0123301274237967e+01 2.3916603464783495e+00 3.8071865058884910e+01
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10 4.2032052513924498e+01 -5.5271381220551213e+01 -1.7617825372285733e+01
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11 -2.0952499237216089e+00 -1.6936830167814483e+00 -5.1513365645737856e+00
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12 1.1258226282283310e+01 3.5013170056485041e+00 -2.7030060623201391e+00
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13 4.1369567084763776e+00 -1.6074660616626129e+00 -2.5942400910620228e-01
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14 -2.7210873109150038e+00 6.2997282675475852e-01 -4.1814031245502870e+00
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15 1.3864535151294002e-01 4.3144196624027567e+00 6.6650913421220614e-01
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16 3.2836204918206377e+01 -2.8388909520897705e+01 -6.7143482381600165e+01
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17 -3.0853057205736906e+01 2.6146330027088322e+01 7.1310453964177825e+01
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18 -2.1605114860824609e-01 4.3473937723876128e+00 -7.4170087655066741e+00
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19 2.4153215918830799e+00 -4.3985844086151810e-01 5.6616775862947568e+00
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20 -2.8256043659788608e+00 -3.8503050834533785e+00 3.6226183681059667e+00
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21 -7.7964610147496218e+00 -6.3696771205908504e+00 2.2972351483612805e+01
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22 -1.3550751699151741e+01 -4.3873374684600659e+00 -1.8044545103541214e+01
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23 2.0909059754303637e+01 1.1185892669525137e+01 -4.3920460191479851e+00
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24 6.0266164809593787e+00 -2.1768589654262495e+01 1.2879762843410042e+01
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25 -2.0654046618469081e+01 6.5567897619738069e-01 -1.6655521944235243e+01
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26 1.4031376619245492e+01 2.0860933227930797e+01 3.1334455011603048e+00
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27 4.0561477120321729e+00 -2.1953415241922812e+01 7.9057583516568517e+00
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28 -1.9856121989870729e+01 6.2812691511501226e+00 -1.2673991867254060e+01
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29 1.6213420512180701e+01 1.5671288655448231e+01 4.7380910186280625e+00
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...
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