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: 4e-13
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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 0
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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: 225.821815126925
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init_stress: ! |2-
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2.6268452425769624e+02 2.4453034296967044e+02 4.2238505666906292e+02 -4.9838202342760439e+01 2.3794887708191297e+01 5.6299161015968700e+01
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init_forces: ! |2
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1 -1.4474037223079452e+00 3.7999183865453027e+01 4.9063402692498379e+01
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2 2.3385018179518472e+01 1.6548231914415034e+01 -2.9130921709597132e+01
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3 -1.9509489731363985e+01 -5.0839327569343602e+01 -2.0151992600370622e+01
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4 -4.2902698449218182e+00 1.1246083725774108e+00 -3.2386594179892856e+00
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5 -1.8673395690321795e+00 -1.5566621157655756e+00 6.0081947200605752e+00
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6 -6.9623879032280797e+01 7.3169301174687973e+01 6.3504461792907826e+01
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7 2.4976052383703592e-02 -2.0564774352429865e+01 -1.2606741654717769e+02
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8 1.1999204132552697e+00 -1.8702541375667618e+00 3.7422573588357821e+01
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9 1.2011007394777419e+01 5.3887621673616595e+00 4.7397746849038590e+01
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10 4.8240765271078935e+01 -6.2509801734119279e+01 -1.8154762092646049e+01
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11 -2.0864927402180093e+00 -1.9911628114379896e+00 -5.4829376367465956e+00
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12 1.1614107033774024e+01 3.5496527510716396e+00 -2.2649460905190848e+00
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13 4.3603055296190742e+00 -1.7673745770018572e+00 -2.5815702008392233e-01
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14 -2.8755551194747806e+00 7.2403090110386059e-01 -4.7878686167359605e+00
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15 2.4918583415812323e-01 4.4128459374226523e+00 6.2377876373979291e-01
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16 4.0306843599015671e+01 -3.2805117791041909e+01 -8.8341496083770977e+01
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17 -3.8536199265195116e+01 3.0773683317223291e+01 9.2201615614046020e+01
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18 3.5425773688078988e-01 4.7680468970639582e+00 -7.8548098344622934e+00
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19 1.9901672339942540e+00 -7.2127458892809015e-01 5.5218640044973126e+00
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20 -2.9133512950138183e+00 -3.9874404871658258e+00 4.1253618631279894e+00
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21 -8.8844116266297668e+00 -8.3728466486540007e+00 2.7527584224905240e+01
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22 -1.5742524376274758e+01 -4.8230856186441251e+00 -2.1626092613857772e+01
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23 2.4211616028772323e+01 1.3610517090014445e+01 -5.3978666004875357e+00
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24 5.3555806194711391e+00 -2.4300719514690595e+01 1.3582566605825983e+01
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25 -2.1457590669049726e+01 1.0103860336556316e+00 -1.7195992447430289e+01
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26 1.5538192651088655e+01 2.3034564973883331e+01 2.9963400042574082e+00
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27 4.6275296350353301e+00 -2.6304782126946165e+01 9.9375753439373486e+00
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28 -2.3342785641579749e+01 7.6604241443883918e+00 -1.5178331872815008e+01
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29 1.9107819420519249e+01 1.8640384533413339e+01 5.2191851174899595e+00
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run_vdwl: 143.568625155378
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run_coul: 225.788771269962
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run_stress: ! |2-
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2.6294592507175832e+02 2.4453683519459824e+02 4.2104381906443354e+02 -4.9562449442644926e+01 2.3914873260658716e+01 5.6454583403156704e+01
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run_forces: ! |2
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1 -1.3621135640006612e+00 3.7949612217237110e+01 4.8882911770034070e+01
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2 2.3313153869079933e+01 1.6527266977591971e+01 -2.8962794908453183e+01
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3 -1.9562188749764410e+01 -5.0757827693454637e+01 -2.0130265312393753e+01
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4 -4.2682567576263812e+00 1.1154383829571408e+00 -3.2314369033488046e+00
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5 -1.8625495790390756e+00 -1.5514326346946348e+00 5.9921921274097478e+00
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6 -6.9326246292616347e+01 7.2909926700545839e+01 6.2944603532443004e+01
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7 3.4833019711274400e-02 -2.0499393819089175e+01 -1.2522826428680204e+02
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8 9.0670490934900494e-01 -1.5919131756863347e+00 3.7346443269187354e+01
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9 1.1981951807443503e+01 5.2954782869128554e+00 4.7222271778521652e+01
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10 4.8287238754971433e+01 -6.2564954718226566e+01 -1.8223696195056686e+01
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11 -2.0738817513021779e+00 -1.9562281165449606e+00 -5.4253443729976301e+00
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12 1.1608249914843578e+01 3.5317862425447268e+00 -2.3163267756785313e+00
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13 4.3427807771306544e+00 -1.7528747036760544e+00 -2.5693740566192669e-01
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14 -2.8597828596444779e+00 7.1515084746908741e-01 -4.7421276602685118e+00
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15 2.4127304065743677e-01 4.4180890865952271e+00 6.3290125489597160e-01
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16 4.0230680375247310e+01 -3.2795677042674910e+01 -8.8232776641743996e+01
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17 -3.8476989074957146e+01 3.0792148986909186e+01 9.2067865118055551e+01
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18 3.0293665475176790e-01 4.7176245277810818e+00 -7.8157677161864418e+00
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19 2.0278948817780891e+00 -6.9160950764535112e-01 5.5372100474801691e+00
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20 -2.8995661963827475e+00 -3.9662484410974566e+00 4.0719654669423555e+00
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21 -8.9496490210427968e+00 -8.3606434785434907e+00 2.7578426209972317e+01
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22 -1.5805963565819596e+01 -4.8571767303174251e+00 -2.1662155130897567e+01
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23 2.4340458644685043e+01 1.3631563845869001e+01 -5.4128684078510529e+00
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24 5.5322204299737487e+00 -2.4563087082647591e+01 1.3798829950605292e+01
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25 -2.1784355677693327e+01 1.0178271666357910e+00 -1.7475080985723537e+01
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26 1.5689517589504657e+01 2.3291490240194342e+01 3.0620298201660923e+00
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27 4.7041578022551178e+00 -2.6382316290516904e+01 9.9352117534137463e+00
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28 -2.3442592997898139e+01 7.6899947560017203e+00 -1.5219901355058184e+01
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29 1.9130083616404715e+01 1.8687985169570389e+01 5.2628819589945639e+00
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...
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