forked from lijiext/lammps
100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:18 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/cut/coul/msm
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kspace msm
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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 msm 1.0e-4
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kspace_modify compute no
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for USER-OMP with msm
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input_file: in.fourmol
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pair_style: lj/cut/coul/msm 12.0
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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: 749.234609413223
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init_coul: 114.131380823567
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init_stress: ! |2-
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2.1551147118149142e+03 2.1531310016450821e+03 4.6224274885907998e+03 -7.5399488884461846e+02 1.8659600825010816e+01 6.7753815235266666e+02
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init_forces: ! |2
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1 -2.1016398356966974e+01 2.6961779611484451e+02 3.3338430317495994e+02
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2 1.5822912207263175e+02 1.2711045740058714e+02 -1.8785632280853179e+02
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3 -1.3530169472483195e+02 -3.8713571709926504e+02 -1.4564908007858847e+02
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4 -7.8363271181753893e+00 2.1760460209726138e+00 -5.9378537791468391e+00
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5 -2.9416331677900525e+00 -3.3161141742156843e+00 1.2025305438500135e+01
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6 -8.2993095356149126e+02 9.6044557378796685e+02 1.1474899757606170e+03
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7 5.7828224510872907e+01 -3.3555018600570963e+02 -1.7136025040428560e+03
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8 1.4278724025640088e+02 -1.0530389447014019e+02 4.0279744438123942e+02
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9 8.0982805461699229e+01 7.9758825278316181e+01 3.5169424205669787e+02
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10 5.3091483101457425e+02 -6.0996228502800284e+02 -1.8384019943029980e+02
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11 -3.3126807128460176e+00 -4.7549653053698986e+00 -1.0302167741449942e+01
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12 2.0709153219724037e+01 9.7697671123327332e+00 -6.3353019591219484e+00
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13 7.9282218638906894e+00 -3.1210248845494526e+00 -3.4425992467768834e-01
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14 -4.5709573891916682e+00 1.1642595010194223e+00 -8.8700619959300848e+00
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15 5.3785918282939153e-02 8.3655504537713874e+00 1.9471305012681563e+00
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16 4.6240562015276009e+02 -3.3111358811847782e+02 -1.1870498722103234e+03
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17 -4.5579535293132835e+02 3.2144023284905097e+02 1.1985160009651768e+03
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18 7.8834015170699856e-01 6.0999277007337671e+00 -8.9956151871830698e+00
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19 1.8462853118611895e+00 -1.3982672058117223e+00 6.2353852730166475e+00
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20 -3.1298215708666732e+00 -4.5665463679663034e+00 4.7511024797788082e+00
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21 -6.9535714029277429e+01 -7.6484217175455555e+01 2.1607515226454146e+02
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22 -1.0635913016151144e+02 -2.7019986794330784e+01 -1.6313649082317843e+02
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23 1.7538864882747620e+02 1.0405353807714272e+02 -5.2357141245958552e+01
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24 3.4874995395976718e+01 -2.0109952743653054e+02 1.0666645780790178e+02
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25 -1.4529091397370476e+02 2.0347045151799009e+01 -1.2117180309713224e+02
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26 1.0979686528245566e+02 1.8056746517711989e+02 1.3863047434751961e+01
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27 4.9268806567247346e+01 -2.1540599266520917e+02 8.6345394436784431e+01
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28 -1.7572634923909956e+02 7.2424827393790522e+01 -1.1807149056284722e+02
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29 1.2694498092952055e+02 1.4289100071158703e+02 3.1729222911990778e+01
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run_vdwl: 147.043158293232
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run_coul: 120.800133568184
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run_stress: ! |2-
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6.0714736178199996e+02 6.2725764177379574e+02 4.5374246696160844e+02 -3.0771618211335505e+02 -2.8793232490221200e+01 1.3172685327790495e+02
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run_forces: ! |2
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1 1.4901675541185393e+01 7.9362893190165494e+01 6.1758304021013508e+01
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2 1.9582047807065450e+01 1.2033716111587802e+01 -2.5527890849545621e+01
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3 -2.4595994776578007e+02 1.0320598804297596e+02 8.5016525898038509e+01
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4 -8.7666838955959570e+00 3.3307148955442347e+00 -6.5800974544778326e+00
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5 -2.2550234258401574e+00 -1.8189556044156958e+00 1.0381639896835960e+01
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6 1.1566145203968264e+02 -9.8961460001337485e+01 -1.4206288177802986e+02
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7 4.0310214007184113e+00 -1.0796589046204041e+01 -4.1053720345307482e+01
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8 -2.0278671065073532e+01 2.2416743324882720e+01 5.7007585309011439e+01
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9 1.3831275838761206e+01 6.3233083481016310e+00 5.3125632501675732e+01
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10 6.4034498202885743e+01 -7.5459355451933178e+01 -7.5613086118755277e+01
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11 -7.3900440825588758e+00 -6.7494588207315127e+00 -1.7185399982016623e+01
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12 1.7678272698747335e+01 1.1269091206486449e+01 -6.5110680123955236e+00
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13 7.2168880103155031e+00 -2.6444826435940221e+00 -4.2612452408505841e-01
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14 -4.3479905182835603e+00 9.4719508865379132e-01 -7.1776577935096615e+00
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15 -3.2415867625154432e-01 7.8105556767018367e+00 1.9327787399546656e+00
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16 5.2553213225186234e+01 -6.8222972483339788e+01 1.4027042239369928e+01
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17 -1.8352944471521234e+01 1.7361877908286655e+01 3.6403366175682187e+01
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18 -2.7787652857121087e-01 6.3930913892933505e+00 -7.3568724155247649e+00
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19 2.2961499554879796e+00 -1.7083543392295206e+00 5.9508355438033469e+00
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20 -2.9296176078546390e+00 -4.5612278049900050e+00 3.9549252590661639e+00
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21 -9.6780947508028436e+00 -8.5051159538315542e+00 3.4792558615710917e+01
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22 -1.8186663092251703e+01 -5.4051681192769436e+00 -2.6632304952295339e+01
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23 2.7110231811687829e+01 1.4702212710562977e+01 -7.2378958778892555e+00
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24 1.1387734102372550e+01 -3.0705433937299183e+01 2.0564412733372382e+01
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25 -2.9706819413926937e+01 2.8110979952854009e+00 -2.4644098698605937e+01
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26 1.7395573678803508e+01 2.7712407567875360e+01 3.1227837792584263e+00
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27 1.6512844269882598e+00 -3.2507877868527643e+01 9.2893210890173936e+00
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28 -2.3920410543003026e+01 8.5646512291710888e+00 -1.5561036534939182e+01
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29 2.3043627097427251e+01 2.3800907389135812e+01 6.2424235355667932e+00
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...
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