113 lines
6.2 KiB
YAML
113 lines
6.2 KiB
YAML
---
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lammps_version: 7 Feb 2024
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tags:
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date_generated: Tue Apr 9 07:44:34 2024
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epsilon: 7.5e-13
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skip_tests:
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prerequisites: ! |
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pair pedone
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pair coul/dsf
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pre_commands: ! |
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echo screen
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atom_modify map array
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units metal
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atom_style charge
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lattice fcc 4.01
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region box block 0 2 0 2 0 2
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create_box 2 box
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create_atoms 1 box
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displace_atoms all random 0.1 0.1 0.1 623426
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mass 1 40.0
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mass 2 16.0
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set type 1 type/fraction 2 0.5 998877
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set type 1 charge 1.2
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set type 2 charge -1.2
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velocity all create 100 4534624 loop geom
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post_commands: ! ""
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input_file: in.empty
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pair_style: hybrid/overlay pedone 8.0 coul/dsf 0.05 8.0
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pair_coeff: ! |
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* * coul/dsf
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1 2 pedone 0.030211 2.241334 2.923245 5.0
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extract: ! |
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c0 2
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d0 2
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r0 2
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alpha 2
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natoms: 32
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init_vdwl: -0.05846735245123568
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init_coul: -127.6163776098739
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init_stress: ! |-
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-2.3766889264059056e+01 -4.4271670366067475e+01 -2.5180846524036202e+01 5.0038886969182466e+00 1.8669335074554186e-01 -5.7263597257471289e+01
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init_forces: ! |2
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1 1.3068329866550368e+00 -3.2426393314368136e+00 -1.7090059822217059e+00
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2 -8.3708962469663994e-01 8.0332716327131255e+00 3.3880696306892157e+00
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3 1.0817171269316166e+00 6.9121377930223904e-01 6.1164739509900095e+00
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4 -6.2705188270402727e+00 -8.8174699380428727e+00 -6.6683743935745587e+00
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5 2.8006317273000447e-01 -1.4785785338160322e+00 2.1291363801130675e-01
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6 -9.9407772093842439e-02 3.0597043453576771e+00 2.6317878547215199e+00
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7 -3.0340486322792599e+00 1.3184658303824097e+00 3.6223571622028894e+00
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8 5.0115915641263573e+00 -4.9677051620674799e+00 -6.1712277135681015e+00
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9 -6.1985573132343514e+00 -2.9794836727762029e+00 -1.3747449204783135e+00
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10 6.8202263133821162e-02 -8.8740995444094821e+00 -3.7669178307548044e+00
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11 1.8229752044042762e+00 1.2148573816886858e+00 -4.4347407582895784e+00
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12 -3.9294213238803009e+00 8.8686068238310583e+00 -1.5696200877040254e+00
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13 4.6671449089488757e+00 -4.6189653076982848e+00 -1.3124536997564062e+00
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14 4.5651421484368113e-02 -2.3521973378049634e+00 -1.6447916834323362e+00
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15 2.0718235766251047e+00 -1.0016787355222116e+00 2.6102514913196893e+00
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16 4.2906354719273310e+00 5.5091935314875675e+00 2.3081189742020186e-01
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17 2.4088963659786491e+00 2.6695675589930521e+00 3.5122235738936918e+00
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18 3.4512362576614999e+00 -4.1430347952161721e+00 4.2175118122911428e+00
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19 -1.1172781222643726e+00 5.0374260939675146e+00 6.1287692774066489e+00
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20 4.7466340882928550e+00 4.2198180415705018e+00 -8.2329099903756351e+00
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21 4.9922952432844170e-01 -3.3643476589192347e+00 -3.4586600244054257e+00
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22 1.9519912199733915e+00 2.3651493661604901e+00 1.9718930394593539e+00
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23 3.2436581993388014e+00 9.2909318945485386e-01 4.6199095913337018e+00
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24 -4.6577163797485408e+00 1.0944440231458034e-01 -3.9975755528276791e+00
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25 -8.9409463869190198e+00 2.4726478248668329e+00 3.7066236847004816e+00
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26 1.1745295461487557e+00 -6.0775548138182502e+00 3.9173262687577626e-01
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27 2.1387234883139223e+00 -9.1458060453528878e-01 3.4582641764483730e+00
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28 -5.4502482566484289e+00 3.4786802718788201e+00 2.2450528597292503e+00
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29 -7.5667651846088226e+00 -1.4577149705984696e+00 -3.9568568740165220e+00
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30 3.1230549128026425e-01 1.3068114717904746e+00 1.5378868153458369e+00
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31 3.8386185003687259e+00 2.2553073046534435e+00 -1.3273631790345837e+00
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32 3.6895374447617666e+00 7.5079155624842708e-01 -9.7729039239942395e-01
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run_vdwl: -0.05936305172833948
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run_coul: -127.68271387147016
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run_stress: ! |-
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-2.3775085785175861e+01 -4.4287200358424037e+01 -2.5219014434426338e+01 5.0215354612619398e+00 1.6449805968891407e-01 -5.7274887432938485e+01
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run_forces: ! |2
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1 1.2991722692082786e+00 -3.2346896741423627e+00 -1.7041329770094276e+00
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2 -8.3577389730915552e-01 8.0381530163215924e+00 3.3923109270711151e+00
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3 1.0835047785054042e+00 6.9319911007073187e-01 6.1150295417259430e+00
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4 -6.2592674457409263e+00 -8.8205393549813724e+00 -6.6664974877688721e+00
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5 2.8319324224275277e-01 -1.4769949542028844e+00 2.1366042708413130e-01
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6 -1.0153594962155643e-01 3.0590371871661279e+00 2.6305719846785136e+00
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7 -3.0312781169981404e+00 1.3253014477860192e+00 3.6137212324460495e+00
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8 5.0065920194766118e+00 -4.9738538898220481e+00 -6.1680653045217282e+00
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9 -6.1953589072633033e+00 -2.9840507476418630e+00 -1.3858506137213893e+00
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10 7.2110931001166223e-02 -8.8715664120515498e+00 -3.7622114666042830e+00
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11 1.8261227725248501e+00 1.2127884088947380e+00 -4.4352512345078896e+00
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12 -3.9286782746032927e+00 8.8761060543305845e+00 -1.5679267227812392e+00
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13 4.6639719242626425e+00 -4.6221575223138132e+00 -1.3189131763776332e+00
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14 4.5202926162814835e-02 -2.3548742883712031e+00 -1.6491976796732051e+00
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15 2.0720535642022995e+00 -1.0069819281480463e+00 2.6083600468918844e+00
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16 4.2902983639126537e+00 5.5131718679546795e+00 2.3830711385553280e-01
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17 2.4096838033622459e+00 2.6710791048618789e+00 3.5085731540934209e+00
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18 3.4514062725618015e+00 -4.1373868590762886e+00 4.2169294048595312e+00
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19 -1.1264411792212099e+00 5.0227271243385347e+00 6.1237583999889607e+00
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20 4.7393545880453329e+00 4.2216825100295452e+00 -8.2318896574215081e+00
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21 5.0316022185802045e-01 -3.3658905024666987e+00 -3.4562503451177298e+00
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22 1.9368078287723918e+00 2.3534799016713426e+00 1.9729696376413666e+00
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23 3.2400632484576661e+00 9.3259676426325444e-01 4.6157700185053541e+00
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24 -4.6586992607556210e+00 1.1241261874328348e-01 -3.9896118917888690e+00
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25 -8.9349626587186393e+00 2.4768648221903695e+00 3.7112080381606569e+00
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26 1.1679346190142463e+00 -6.0828712249034158e+00 3.8801942263557465e-01
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27 2.1417538088342263e+00 -9.0746081465677486e-01 3.4626716637488029e+00
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28 -5.4328133673274284e+00 3.4793352823397115e+00 2.2408588660642268e+00
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29 -7.5599171237192415e+00 -1.4574882072609379e+00 -3.9594670101361755e+00
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30 3.1095531392911402e-01 1.2978745340983431e+00 1.5451191860370526e+00
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31 3.8408681082369638e+00 2.2573010571848813e+00 -1.3280944539185844e+00
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32 3.6805155767070339e+00 7.5369556779361924e-01 -9.7447904413958231e-01
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...
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