forked from lijiext/lammps
add tests for buck/long/coul/long
This commit is contained in:
Axel Kohlmeyer
parent
fefed73cb9
commit
e1219399b4
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@ -0,0 +1,103 @@
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---
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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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@ -0,0 +1,103 @@
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---
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lammps_version: 21 Jul 2020
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date_generated: Thu Aug 6 16:19:57 202
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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 16
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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: 225.821848735651
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init_stress: ! |2-
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2.6272113814088459e+02 2.4458742749392664e+02 4.2242968800359819e+02 -4.9851073478676085e+01 2.3789377934310345e+01 5.6295172388862447e+01
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init_forces: ! |2
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1 -1.4505640619389681e+00 3.8004146585790465e+01 4.9065029691291613e+01
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2 2.3385003661429913e+01 1.6548372213986102e+01 -2.9130976125306312e+01
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3 -1.9512019324113055e+01 -5.0838222586853490e+01 -2.0151694230673115e+01
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4 -4.2904209431208518e+00 1.1246503634939833e+00 -3.2387272414004546e+00
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5 -1.8674707369894010e+00 -1.5566480505693736e+00 6.0082554357882367e+00
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6 -6.9625355684493741e+01 7.3169400746899186e+01 6.3503696978944937e+01
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7 2.2872248567361957e-02 -2.0565224930504840e+01 -1.2607143020067289e+02
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8 1.1996689487155892e+00 -1.8715105185863312e+00 3.7423140066925569e+01
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9 1.2011044766358129e+01 5.3887301934646903e+00 4.7397825767121098e+01
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10 4.8241827321101539e+01 -6.2511416084042395e+01 -1.8155085841912381e+01
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11 -2.0864825790929138e+00 -1.9912615087658645e+00 -5.4830246849536080e+00
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12 1.1616718202409702e+01 3.5495574649890029e+00 -2.2659934810669191e+00
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13 4.3604501526858250e+00 -1.7673672190505618e+00 -2.5819527958372701e-01
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14 -2.8754772284825929e+00 7.2404565365905771e-01 -4.7880073211012384e+00
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15 2.4933049942539601e-01 4.4129064128547490e+00 6.2372662613715280e-01
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16 4.0308369518161520e+01 -3.2807264210996060e+01 -8.8340531374457925e+01
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17 -3.8534551565160626e+01 3.0771086452493318e+01 9.2205187548985350e+01
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18 3.5576917908861894e-01 4.7710861153208066e+00 -7.8576990689625514e+00
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19 1.9901880325227932e+00 -7.2120627904964174e-01 5.5217485955577530e+00
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20 -2.9133077367100180e+00 -3.9873812719318282e+00 4.1252922604915137e+00
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21 -8.8829725086789715e+00 -8.3744018341613344e+00 2.7526234717445835e+01
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22 -1.5742517626454115e+01 -4.8231253812211401e+00 -2.1626156254566173e+01
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23 2.4211679998537132e+01 1.3610506006094726e+01 -5.3979034250046327e+00
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24 5.3565423261624705e+00 -2.4298981626126210e+01 1.3585253085343975e+01
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25 -2.1457576766665820e+01 1.0104626762357114e+00 -1.7195902773892538e+01
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26 1.5538244602897750e+01 2.3034634692097089e+01 2.9964020454921334e+00
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27 4.6260663831346509e+00 -2.6306304919818423e+01 9.9386137948272868e+00
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28 -2.3342851186798200e+01 7.6603903379992113e+00 -1.5178323537904395e+01
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29 1.9107792107500899e+01 1.8640340506299360e+01 5.2192442271064312e+00
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run_vdwl: 121.820811174747
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run_coul: 226.519779327483
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run_stress: ! |2-
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2.3593828311531067e+02 2.1792041447703937e+02 3.4560173074099583e+02 -4.8502987007707979e+01 2.2039236390686625e+01 5.0726518075329388e+01
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run_forces: ! |2
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1 1.5666336476558516e+00 3.4710340735943547e+01 4.0150015906461057e+01
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2 1.8094851719624781e+01 1.2213721319307918e+01 -2.2605093361501442e+01
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3 -1.8972759760766699e+01 -4.2046446452804858e+01 -1.6680122025798195e+01
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4 -4.0732080866775995e+00 1.1077596985639770e+00 -3.1426637515944358e+00
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5 -1.7470372057186203e+00 -1.3412883498662873e+00 5.6287511101390555e+00
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6 -5.9374893723688764e+01 6.0904802176265854e+01 4.0744681307863793e+01
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7 9.5035272247093594e-01 -1.6630191232250677e+01 -9.4755379474405075e+01
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8 -5.2840283153666248e-02 8.2576863281819446e-01 3.5936869041431308e+01
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9 1.0123302870381252e+01 2.3916594187825106e+00 3.8071866586900164e+01
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10 4.2032052615497982e+01 -5.5271380738304742e+01 -1.7617826057984569e+01
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11 -2.0952499605927404e+00 -1.6936824639761423e+00 -5.1513363973327619e+00
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12 1.1258226560006035e+01 3.5013168863334507e+00 -2.7030070912206816e+00
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13 4.1369568258344680e+00 -1.6074661725341111e+00 -2.5942379642036356e-01
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14 -2.7210877808553948e+00 6.2997271608412531e-01 -4.1814029225947422e+00
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15 1.3864508170975598e-01 4.3144193952372261e+00 6.6650959918063413e-01
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16 3.2836205581650404e+01 -2.8388909989967203e+01 -6.7143482154741079e+01
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17 -3.0853057481930961e+01 2.6146331075385735e+01 7.1310453403946326e+01
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18 -2.1605010062640223e-01 4.3473940983592199e+00 -7.4170105019458124e+00
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19 2.4153196732988351e+00 -4.3985988569658213e-01 5.6616777622951444e+00
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20 -2.8256025302358752e+00 -3.8503038467031216e+00 3.6226189712808039e+00
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21 -7.7964612100524233e+00 -6.3696763896712412e+00 2.2972351468662996e+01
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22 -1.3550754673803114e+01 -4.3873393107242089e+00 -1.8044546475572663e+01
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23 2.0909063065072814e+01 1.1185893785532425e+01 -4.3920447748615032e+00
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24 6.0266162461751840e+00 -2.1768589178988204e+01 1.2879761373823287e+01
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25 -2.0654047790104684e+01 6.5567791008472831e-01 -1.6655522228404184e+01
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26 1.4031378125645212e+01 2.0860933964637251e+01 3.1334468359540177e+00
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27 4.0561475878712745e+00 -2.1953414600495083e+01 7.9057579216210740e+00
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28 -1.9856123914484094e+01 6.2812681762834028e+00 -1.2673992646820372e+01
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29 1.6213422179796229e+01 1.5671288622362908e+01 4.7380923716381620e+00
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...
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