forked from lijiext/lammps
99 lines
5.5 KiB
YAML
99 lines
5.5 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:19 202
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epsilon: 2.5e-09
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prerequisites: ! |
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atom full
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pair lj/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 mix arithmetic
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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: lj/long/coul/long long long 8.0
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pair_coeff: ! |
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1 1 0.02 2.5
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2 2 0.005 1.0
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2 4 0.005 0.5
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3 3 0.02 3.2
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4 4 0.015 3.1
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5 5 0.015 3.1
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extract: ! |
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epsilon 2
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sigma 2
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cut_coul 0
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natoms: 29
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init_vdwl: 749.373775521848
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init_coul: 225.821815126925
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init_stress: ! |2-
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2.1566619777740902e+03 2.1561339369037219e+03 4.6267173221155736e+03 -7.5508635166800991e+02 1.8219495486319847e+01 6.7619475900149655e+02
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init_forces: ! |2
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1 -2.0622981429393807e+01 2.6956534558011725e+02 3.3304204925517143e+02
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2 1.5804318302709490e+02 1.2736090910218131e+02 -1.8761883353245216e+02
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3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02
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4 -7.9525168436030773e+00 2.1530554166296176e+00 -5.8369678142768118e+00
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5 -3.0584210326688970e+00 -3.3883621918483655e+00 1.2083104660267935e+01
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6 -8.3040950136399044e+02 9.6005842246557552e+02 1.1483426903619145e+03
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7 5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03
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8 1.4294493171390297e+02 -1.0474128177423346e+02 4.0227521160525629e+02
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9 8.0782715664878268e+01 7.9461644781068358e+01 3.5173834803878833e+02
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10 5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02
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11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01
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12 2.0391732170892919e+01 1.0150596216961747e+01 -6.4978637469860816e+00
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13 8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01
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14 -4.4396727557663969e+00 1.0430005884558371e+00 -8.8469672403790529e+00
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15 1.4998024458760750e-01 8.2845477274856112e+00 2.0021371706680275e+00
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16 4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03
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17 -4.5576220588835747e+02 3.2170885473451676e+02 1.1992075674372097e+03
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18 3.5638625258145490e-01 4.7708005940782092e+00 -7.8562962420657412e+00
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19 1.9902577614639423e+00 -7.2127770268183056e-01 5.5221988819092536e+00
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20 -2.9135477975119137e+00 -3.9876270289423439e+00 4.1253800349019452e+00
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21 -6.9663077752668514e+01 -7.7247842870041893e+01 2.1698923839494989e+02
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22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02
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23 1.7552279743617564e+02 1.0442576746894673e+02 -5.2822891559610461e+01
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24 3.5025338162767611e+01 -2.0265091634797420e+02 1.0716856771722603e+02
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25 -1.4546282924538690e+02 2.0973208751614084e+01 -1.2144531001524807e+02
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26 1.0987377305379422e+02 1.8142227933955789e+02 1.3660221686848063e+01
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27 4.9787264851761520e+01 -2.1702378491087205e+02 8.7171908546104049e+01
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28 -1.7608392919959783e+02 7.3301696261828440e+01 -1.1852448703320457e+02
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29 1.2668890412925685e+02 1.4371750554769054e+02 3.1331418002784233e+01
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run_vdwl: 147.102364449349
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run_coul: 231.547234893114
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run_stress: ! |2-
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6.0919934118071239e+02 6.3107471521131993e+02 4.5857012318705995e+02 -3.1004403425353422e+02 -2.9997157619130096e+01 1.3052867733884497e+02
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run_forces: ! |2
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1 1.5314331896585333e+01 7.9288612705254039e+01 6.1575303543287625e+01
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2 1.9396919110722632e+01 1.2345122082075413e+01 -2.5332948337919333e+01
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3 -2.4626133633956260e+02 1.0354035883241509e+02 8.5144455581577418e+01
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4 -8.8802501201458810e+00 3.3242344664852630e+00 -6.4498814606261714e+00
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5 -2.3923101673531990e+00 -1.8640348534929125e+00 1.0409864013482242e+01
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6 1.1513979120129747e+02 -9.9341734829867377e+01 -1.4128601583311328e+02
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7 4.4093114886184308e+00 -1.0659980678044519e+01 -4.1678743692198765e+01
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8 -1.9868169606612661e+01 2.2747117382132245e+01 5.6457083742188118e+01
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9 1.3497169620877925e+01 6.1641437968071635e+00 5.3035465738468233e+01
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10 6.4065528250627793e+01 -7.5533327610494879e+01 -7.5547040409161468e+01
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11 -7.3191433509572548e+00 -6.8856552787967793e+00 -1.7097166892623680e+01
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12 1.7335565084896462e+01 1.1587180404709747e+01 -6.6964789973567180e+00
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13 7.3170462601746324e+00 -2.7360331742062498e+00 -4.0456571436371597e-01
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14 -4.2028744890021663e+00 8.3860835839777936e-01 -7.1471580735433990e+00
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15 -2.3354928682031384e-01 7.7706840682891771e+00 2.0010265861877201e+00
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16 5.2780263247990256e+01 -6.8530904228861573e+01 1.3740498128927118e+01
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17 -1.8298620946547935e+01 1.7602795219413657e+01 3.7174296946979396e+01
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18 -6.3511714051266999e-01 4.8016018397768159e+00 -6.5708472215915563e+00
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19 2.4125453765660763e+00 -8.7915573144057468e-01 5.4231247641999305e+00
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20 -2.7248412496986525e+00 -3.8904055262085024e+00 3.4618835682768090e+00
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21 -9.8169830353169907e+00 -9.2669725250391188e+00 3.5600823008740939e+01
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22 -1.7981884124423797e+01 -5.1466604402270937e+00 -2.7099256232094518e+01
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23 2.7159949528736021e+01 1.5032360508548862e+01 -7.6945205386426236e+00
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24 1.1640105258469951e+01 -3.2220309693627385e+01 2.1233691115535787e+01
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25 -2.9814417733874027e+01 3.4702385006909036e+00 -2.4986236124647096e+01
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26 1.7326774130651149e+01 2.8422945631353727e+01 2.8030693256692554e+00
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27 2.2636828404399232e+00 -3.4114834861595448e+01 1.0082389575087330e+01
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28 -2.4164812531595764e+01 9.4962047242377423e+00 -1.5922767590798220e+01
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29 2.2535326825769825e+01 2.4637800911314709e+01 5.7706514800725639e+00
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...
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