forked from lijiext/lammps
103 lines
5.5 KiB
YAML
103 lines
5.5 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:17 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/charmm/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/charmm/coul/msm 10.0 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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lj14_1 2
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lj14_2 2
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lj14_3 2
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lj14_4 2
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implicit 0
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cut_coul 0
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natoms: 29
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init_vdwl: 749.235242989762
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init_coul: 114.131380823567
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init_stress: ! |2-
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2.1551140272812504e+03 2.1531297570613206e+03 4.6224268563911965e+03 -7.5399507260722862e+02 1.8659550350803705e+01 6.7753821057168352e+02
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init_forces: ! |2
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1 -2.1016380098012696e+01 2.6961785544415363e+02 3.3338429873670930e+02
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2 1.5822912221682685e+02 1.2711045777722676e+02 -1.8785632340715500e+02
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3 -1.3530170283056995e+02 -3.8713572094832284e+02 -1.4564908156184970e+02
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4 -7.8363281242318532e+00 2.1760453917967384e+00 -5.9378543598471980e+00
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5 -2.9416336101885459e+00 -3.3161143736214589e+00 1.2025305234312869e+01
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6 -8.2993095825976957e+02 9.6044557813827294e+02 1.1474899699880373e+03
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7 5.7828213165961117e+01 -3.3555019922784930e+02 -1.7136025103664492e+03
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8 1.4278724066210617e+02 -1.0530389674473589e+02 4.0279744758115459e+02
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9 8.0982805400247386e+01 7.9758825798340084e+01 3.5169424199849755e+02
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10 5.3091482799370613e+02 -6.0996230947065999e+02 -1.8384019719467690e+02
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11 -3.3126808044852738e+00 -4.7549666484690603e+00 -1.0302167501364080e+01
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12 2.0709158583527554e+01 9.7697681416107756e+00 -6.3353098628908633e+00
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13 7.9282234983794693e+00 -3.1210246424041657e+00 -3.4426007977108020e-01
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14 -4.5709574465932956e+00 1.1642596387323427e+00 -8.8700618065827594e+00
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15 5.3785704119046755e-02 8.3655513277991389e+00 1.9471295218074309e+00
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16 4.6240562708260518e+02 -3.3111360895737414e+02 -1.1870498729677690e+03
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17 -4.5579534038030658e+02 3.2144019256829694e+02 1.1985160106885860e+03
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18 7.8833406006976570e-01 6.0999554217153324e+00 -8.9955878437719345e+00
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19 1.8462848548496744e+00 -1.3982661737828121e+00 6.2353856121401599e+00
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20 -3.1298222292301778e+00 -4.5665453484532526e+00 4.7511035833251984e+00
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21 -6.9535720255280793e+01 -7.6484212394601940e+01 2.1607515798320259e+02
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22 -1.0635913142430555e+02 -2.7019987596275691e+01 -1.6313649106658050e+02
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23 1.7538864948938524e+02 1.0405353909017605e+02 -5.2357140364680596e+01
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24 3.4875008525090493e+01 -2.0109952848851719e+02 1.0666644886914276e+02
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25 -1.4529091346974053e+02 2.0347045640760442e+01 -1.2117180399004899e+02
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26 1.0979686554192227e+02 1.8056746591910121e+02 1.3863047289619434e+01
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27 4.9268791156186467e+01 -2.1540598686099841e+02 8.6345383147942030e+01
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28 -1.7572634950721937e+02 7.2424827220244183e+01 -1.1807149076862123e+02
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29 1.2694498050495100e+02 1.4289100035784023e+02 3.1729222907581573e+01
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run_vdwl: 147.043776354413
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run_coul: 120.8001336586
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run_stress: ! |2-
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6.0714663732455847e+02 6.2725635024897929e+02 4.5374173505793243e+02 -3.0771637435262659e+02 -2.8793288214453245e+01 1.3172686539751524e+02
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run_forces: ! |2
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1 1.4901689497002673e+01 7.9362943043807562e+01 6.1758300172742871e+01
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2 1.9582049295544049e+01 1.2033717464596441e+01 -2.5527893246658085e+01
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3 -2.4595995274306111e+02 1.0320599115625998e+02 8.5016527839149120e+01
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4 -8.7666850222795709e+00 3.3307143092276532e+00 -6.5800981227645350e+00
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5 -2.2550238900574606e+00 -1.8189558045057175e+00 1.0381639740922882e+01
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6 1.1566144772418748e+02 -9.8961452276409219e+01 -1.4206288460675808e+02
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7 4.0310101760712618e+00 -1.0796608823311569e+01 -4.1053737256776316e+01
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8 -2.0278669575384164e+01 2.2416739720380750e+01 5.7007587841926366e+01
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9 1.3831275751679584e+01 6.3233091137430222e+00 5.3125632481524498e+01
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10 6.4034493545834522e+01 -7.5459379892522009e+01 -7.5613081952827940e+01
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11 -7.3900443422452895e+00 -6.7494602793513412e+00 -1.7185400273734476e+01
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12 1.7678277368693390e+01 1.1269091689483144e+01 -6.5110753356592701e+00
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13 7.2168896746806110e+00 -2.6444828106073990e+00 -4.2612461496077447e-01
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14 -4.3479906208348362e+00 9.4719521998375111e-01 -7.1776577509678638e+00
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15 -3.2415898288956818e-01 7.8105564987591878e+00 1.9327777250212246e+00
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16 5.2553219908630844e+01 -6.8222989365710632e+01 1.4027040597925742e+01
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17 -1.8352933937800863e+01 1.7361841967356249e+01 3.6403387946531019e+01
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18 -2.7788331281660261e-01 6.3931124445056247e+00 -7.3568516246360884e+00
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19 2.2961494163672729e+00 -1.7083532799577157e+00 5.9508356507753817e+00
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20 -2.9296182744834875e+00 -4.5612268259720796e+00 3.9549262882923650e+00
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21 -9.6780982404581639e+00 -8.5051107638770294e+00 3.4792566443434403e+01
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22 -1.8186664032920348e+01 -5.4051689653752444e+00 -2.6632304684934020e+01
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23 2.7110232310369650e+01 1.4702213669044736e+01 -7.2378949155518617e+00
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24 1.1387747553146534e+01 -3.0705432102675168e+01 2.0564397762222427e+01
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25 -2.9706818756014833e+01 2.8110986385072838e+00 -2.4644099460850164e+01
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26 1.7395573933239262e+01 2.7712408754881206e+01 3.1227835707147404e+00
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27 1.6512708481313663e+00 -3.2507870515337615e+01 9.2893136573735475e+00
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28 -2.3920411895363195e+01 8.5646513497662067e+00 -1.5561037429156526e+01
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29 2.3043626623030995e+01 2.3800906665309942e+01 6.2424235576793725e+00
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...
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