106 lines
6.2 KiB
YAML
106 lines
6.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:41 2021
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epsilon: 8e-07
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skip_tests: gpu
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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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pair_modify table/disp 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: 143.844978614334
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init_coul: 225.821848735651
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init_stress: ! |2-
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2.6272117306676120e+02 2.4458745621217102e+02 4.2242972894553253e+02 -4.9851073065300838e+01 2.3789378318095498e+01 5.6295149559988992e+01
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init_forces: ! |2
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1 -1.4505642243640215e+00 3.8004146924345065e+01 4.9065029786406498e+01
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2 2.3385003688559166e+01 1.6548372269719717e+01 -2.9130976131979111e+01
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3 -1.9512020589699148e+01 -5.0838221404070403e+01 -2.0151693508779069e+01
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4 -4.2904209500654860e+00 1.1246503672355344e+00 -3.2387272431008922e+00
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5 -1.8674708222112977e+00 -1.5566480848536877e+00 6.0082555280887631e+00
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6 -6.9625355419087825e+01 7.3169400262826329e+01 6.3503696373222517e+01
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7 2.2867869937221619e-02 -2.0565222687264711e+01 -1.2607143962465263e+02
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8 1.1996675850025813e+00 -1.8715123686519544e+00 3.7423151434986330e+01
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9 1.2011044735413689e+01 5.3887302819054357e+00 4.7397825928121676e+01
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10 4.8241808431442209e+01 -6.2511418839801145e+01 -1.8155088624349265e+01
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11 -2.0864824587972244e+00 -1.9912619467801009e+00 -5.4830250628953481e+00
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12 1.1616736503333982e+01 3.5495697662792747e+00 -2.2660045747679183e+00
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13 4.3604502374039908e+00 -1.7673672044182291e+00 -2.5819531045379251e-01
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14 -2.8754771873341758e+00 7.2404569709650146e-01 -4.7880074162879485e+00
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15 2.4933073767688302e-01 4.4129065809108328e+00 6.2372655271123578e-01
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16 4.0308376131314546e+01 -3.2807274409251065e+01 -8.8340521121472662e+01
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17 -3.8534551208026642e+01 3.0771085663179537e+01 9.2205189419358319e+01
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18 3.5576926187651203e-01 4.7710862380293300e+00 -7.8576991961411933e+00
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19 1.9901880274797432e+00 -7.2120628273974552e-01 5.5217485914027300e+00
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20 -2.9133077306028037e+00 -3.9873812666657433e+00 4.1252922615364644e+00
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21 -8.8829724897811690e+00 -8.3744018546727830e+00 2.7526234698248395e+01
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22 -1.5742517627293919e+01 -4.8231253819043038e+00 -2.1626156255255044e+01
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23 2.4211679999720808e+01 1.3610506006400097e+01 -5.3979034247521342e+00
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24 5.3565423691472525e+00 -2.4298981609236485e+01 1.3585253150887608e+01
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25 -2.1457576768629711e+01 1.0104626755769854e+00 -1.7195902771340254e+01
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26 1.5538244608279541e+01 2.3034634695339562e+01 2.9964020489618552e+00
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27 4.6260663692619683e+00 -2.6306304932222957e+01 9.9386138025705169e+00
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28 -2.3342851187576169e+01 7.6603903375650901e+00 -1.5178323537982580e+01
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29 1.9107792107619538e+01 1.8640340506123994e+01 5.2192442277069402e+00
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run_vdwl: 143.664052385482
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run_coul: 225.788807113984
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run_stress: ! |2-
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2.6298257278765311e+02 2.4459394060869445e+02 4.2108849022194408e+02 -4.9575317957752254e+01 2.3909363739954845e+01 5.6450575869687796e+01
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run_forces: ! |2
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1 -1.3652735930906894e+00 3.7954572425088600e+01 4.8884537536228251e+01
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2 2.3313139334678663e+01 1.6527406600491211e+01 -2.8962849276354000e+01
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3 -1.9564718562282973e+01 -5.0756719062921292e+01 -2.0129965576839844e+01
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4 -4.2684081469531368e+00 1.1154804222099293e+00 -3.2315049292955824e+00
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5 -1.8626808414826610e+00 -1.5514185255808333e+00 5.9922528781941766e+00
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6 -6.9327721229262110e+01 7.2910024635730380e+01 6.2943837085648937e+01
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7 3.2725222830676137e-02 -2.0499842211560001e+01 -1.2523228341650837e+02
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8 9.0645055137852115e-01 -1.5931719167310145e+00 3.7347019992128743e+01
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9 1.1981988547677094e+01 5.2954468970124511e+00 4.7222350531971742e+01
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10 4.8288281356087531e+01 -6.2566570067320434e+01 -1.8224022430624395e+01
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11 -2.0738716081392377e+00 -1.9563271844965389e+00 -5.4254319181514443e+00
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12 1.1610879631578506e+01 3.5317030183327125e+00 -2.3173858911656642e+00
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13 4.3429258040952297e+00 -1.7528673754740225e+00 -2.5697566254992021e-01
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14 -2.8597051688567952e+00 7.1516550852642913e-01 -4.7422662954861217e+00
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15 2.4141796485202816e-01 4.4181495983415076e+00 6.3284909937970446e-01
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16 4.0232211454356282e+01 -3.2797832579156953e+01 -8.8231799320354028e+01
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17 -3.8475339764361301e+01 3.0789551940448018e+01 9.2071436318485866e+01
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18 3.0444805304334399e-01 4.7206638753263892e+00 -7.8186575081644856e+00
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19 2.0279150077542512e+00 -6.9154201629216772e-01 5.5370944341575088e+00
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20 -2.8995220657682923e+00 -3.9661888647039816e+00 4.0718961563281235e+00
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21 -8.9482098702532671e+00 -8.3621992046533951e+00 2.7577076529370782e+01
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22 -1.5805955549117563e+01 -4.8572159950668672e+00 -2.1662218352485397e+01
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23 2.4340521396969667e+01 1.3631552340005888e+01 -5.4129057420952673e+00
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24 5.5331811069800025e+00 -2.4561349584081412e+01 1.3801516002278914e+01
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25 -2.1784341752404423e+01 1.0179032153888428e+00 -1.7474990731263802e+01
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26 1.5689570827295116e+01 2.3291561157244697e+01 3.0620923168469263e+00
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27 4.7026946335578899e+00 -2.6383838605477855e+01 9.9362502458408990e+00
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28 -2.3442657629509469e+01 7.6899612499018408e+00 -1.5219892620516704e+01
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29 1.9130054888347100e+01 1.8687940309467866e+01 5.2629405449944144e+00
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...
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