forked from lijiext/lammps
87 lines
5.4 KiB
YAML
87 lines
5.4 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:28 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle table
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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angle_style: table linear 1000
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angle_coeff: ! |
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1 ${input_dir}/angle_table.txt harmonic_1
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2 ${input_dir}/angle_table.txt harmonic_2
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3 ${input_dir}/angle_table.txt harmonic_3
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4 ${input_dir}/angle_table.txt harmonic_4
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 41.5339263499027
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init_stress: ! |2-
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8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
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init_forces: ! |2
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1 4.7865489310693469e+01 7.8760925902181818e+00 -3.2694525514709696e+01
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2 -1.1124882516177403e+00 -9.0075464203887918e+00 -7.2431691227364867e+00
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3 -5.9057050592858733e+00 5.3263619873546141e+01 5.2353380124691299e+01
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4 -1.6032230038990630e+01 -2.4560529343731371e+01 1.2891625920422312e+01
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5 -4.4802331573497604e+01 -4.8300919461089265e+01 -2.3310767889219282e+01
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6 4.7083124388174781e+01 -9.5212933434476099e+00 -3.2526392870546793e+01
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7 -1.6208182775476292e+01 1.4458587960739091e+01 -3.5314745459502683e+00
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8 -6.5664612141880756e+00 -2.5126850154274244e+01 8.2187944731423272e+01
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9 -1.5504395262358333e+01 1.6121044185227852e+01 -4.2007069622478133e-01
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10 9.9863759179365168e+00 4.1873540105704564e+01 -6.6085640966037303e+01
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11 -2.0441876158908627e+01 -6.5186824168985842e+00 9.0023620309811001e+00
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12 -1.0772126658369590e+01 -1.0807367300158258e+01 -9.6049647456797800e+00
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13 2.8847886813946344e+00 7.2973241014859340e+00 -1.0414233993843336e-01
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14 1.5267407478336397e+01 -9.4754911480231616e+00 -6.6307012925544209e+00
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15 1.2402914209534778e+01 -6.2644630791613931e+00 1.8484576795819923e+01
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16 3.8927757686510400e-01 1.0690061587911154e+01 6.1542759189377394e+00
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17 1.4664194297570774e+00 -1.9971277376602408e+00 1.0776844613215992e+00
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18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990425e+00
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19 -1.9328033033421668e+00 -2.4078805870919702e+00 2.8669575541313530e+00
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20 1.7749495845934335e+00 7.5831406587195360e-01 3.8275172235676891e+00
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21 3.4186149299343822e+00 4.2795410364249564e+00 -1.2789555411020675e+01
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22 -6.0875600315279801e+00 -4.1504951869796685e+00 4.5212856070195855e+00
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23 2.6689451015935979e+00 -1.2904584944528774e-01 8.2682698040010898e+00
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24 -1.3053945393770572e+00 5.0741459325183218e+00 -3.0209518576072987e+00
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25 -1.0471133765834273e+00 -3.5082261409793825e+00 5.7374874908501183e-01
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26 2.3525079159604845e+00 -1.5659197915389398e+00 2.4472031085222867e+00
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27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
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28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
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29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
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run_energy: 29.2317863480852
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run_stress: ! |2-
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6.7161703985479718e+01 -7.4680138065367359e+01 7.5184340798876548e+00 5.7521437901240908e+01 -2.7304190748521801e+01 -1.4932945649428691e+01
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run_forces: ! |2
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1 3.6220193547187456e+01 1.1585587142479525e+01 -1.7238241972840854e+01
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2 -1.7637583558697996e+00 -1.3758538851839569e+01 -1.1469071109412802e+01
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3 -7.1131175159873807e+00 3.1523130842685656e+01 3.9133327910920087e+01
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4 -1.1598618479874556e+01 -1.4069946914275876e+01 1.1631964860700624e+01
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5 -3.5092143924598346e+01 -3.4761325046913385e+01 -2.1062123798094682e+01
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6 4.3880849952881213e+01 -6.1732167988806488e+00 -2.6034788339533911e+01
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7 -1.4366916728367732e+01 1.3135040103127022e+01 -3.0387136809768114e+00
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8 -8.5333281419768152e+00 -2.4737111100998341e+01 6.5176870591189896e+01
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9 -1.2996571868203626e+01 1.3674206710496637e+01 -6.7871105914534136e-01
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10 1.1736432849972303e+01 3.5147252452549331e+01 -4.9691358934493358e+01
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11 -1.9930599656448692e+01 -3.2836744898198695e+00 7.6150969595859648e+00
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12 -5.8293065548538641e+00 -1.3423749355667574e+01 -5.2738511429384252e+00
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13 7.7658418286979858e-01 2.0512357329016981e+00 1.8932242747136030e+00
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14 1.2984672111772394e+01 -7.2763363322055064e-01 -4.8588140465034968e+00
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15 7.4743142834562475e+00 -3.4640965582760912e+00 9.4855052919847456e+00
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16 3.6043562512330527e+00 8.0382102532623314e+00 4.0048096667552047e+00
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17 5.4695804680835325e-01 -7.5537048761029524e-01 4.0487452808956131e-01
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18 -1.1709942604030243e-01 -8.9468235295759790e-01 3.5008479949198064e+00
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19 9.8256914435042142e-01 1.2515894863018673e+00 -1.5372413162209075e+00
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20 -8.6546971831011899e-01 -3.5690713334426938e-01 -1.9636066786988988e+00
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21 6.0524643645662701e-01 7.0314728523699266e-01 -2.2349906198624625e+00
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22 -1.0299517357238868e+00 -6.7850914711871446e-01 8.1029011311054377e-01
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23 4.2470529926725969e-01 -2.4638138118278197e-02 1.4247005067519189e+00
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24 4.1516966455942839e-01 -1.5912776575034653e+00 9.3767616296742518e-01
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25 3.0070697634260080e-01 1.0957067953103117e+00 -1.8209981159009125e-01
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26 -7.1587664090202918e-01 4.9557086219315349e-01 -7.5557635137733392e-01
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27 -1.4554421797121797e-02 1.1056084388026395e-01 -3.5467198058463670e-02
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28 -2.8257906393443971e-02 -6.6089589395111600e-02 5.7412954785172193e-04
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29 4.2812328190565768e-02 -4.4471254485152351e-02 3.4893068510611948e-02
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...
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