88 lines
5.3 KiB
YAML
88 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:22 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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bond 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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bond_style: table linear 1000
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bond_coeff: ! |
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1 ${input_dir}/bond_table.txt harmonic_1
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2 ${input_dir}/bond_table.txt harmonic_2
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3 ${input_dir}/bond_table.txt harmonic_3
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4 ${input_dir}/bond_table.txt harmonic_4
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5 ${input_dir}/bond_table.txt harmonic_5
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! ""
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natoms: 29
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init_energy: 4.83475893645922
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init_stress: ! |-
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-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
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init_forces: ! |2
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1 -5.9149914305081630e+00 -3.7728809612347327e+01 -2.7769433362963472e+01
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2 -9.4281609567835503e+00 -7.7586487054269355e+00 1.1096676787527418e+01
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3 3.2179063381255233e+01 2.7678516114771405e+01 -6.9925499818448742e+00
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4 4.9515988613830935e+00 -1.3881295880646982e+00 3.5132864392367793e+00
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5 -1.2535323382859842e+00 -1.9263400658582663e+00 6.4006972461290754e+00
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6 -3.1162678242358243e+01 2.9093203520849475e+01 1.9628673689479470e+00
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7 -1.6600535560504284e-01 8.5149204191403749e-01 4.2480888750682189e+00
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8 1.3018665172824679e+01 -1.2902789438540468e+01 3.2406676637813696e+00
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9 7.4343536239677965e-01 8.0072549738622134e-01 3.2899591078546022e+00
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10 6.1553322542977780e+00 -2.2433216433878416e+00 1.0077919615446737e+01
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11 -3.6965429183815113e-01 -9.1566640132249477e-01 -1.5024241059028234e+00
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12 5.3354247763015135e+00 3.4693872991784822e+00 -2.5769463436157838e+00
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13 -1.1391739280580220e+01 4.5064543996369970e+00 2.1410854331754736e-01
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14 3.0021293944520258e+00 -6.1089352579743528e-01 7.7854885458097929e+00
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15 2.6101748011498904e-01 -1.0029499266982150e+01 -3.5741583917940356e+00
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16 -1.8652324245823813e+01 1.7955465494589685e+01 2.4259133427839068e+01
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17 1.2692419458757071e+01 -8.8511461205986883e+00 -3.3673381434837566e+01
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18 -9.0963607969320233e+00 -4.3343406270236633e+00 -1.7623055551858396e+01
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19 1.2597490501066730e+01 8.0591915019108917e+00 1.5261489294231284e+01
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20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
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21 -1.5332952658287367e+00 5.9630208068602841e-01 -7.4967230017294506e+00
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22 4.2380253233101257e+00 1.0270453290849579e+00 6.6489894421378946e+00
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23 -2.7047300574813891e+00 -1.6233474097709863e+00 8.4773355959155627e-01
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24 -6.6588083188724507e+00 3.5110922792818133e+00 -6.5625174267038826e+00
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25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
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26 -1.3256343373733552e+00 -2.2257127109532981e+00 -1.4985364751483501e-01
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27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
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28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
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29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
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run_energy: 4.76945838689915
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run_stress: ! |-
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-7.6702592470712077e+01 -1.1639544474610237e+02 -9.6841110072560340e+01 -6.8952957303959987e+00 9.8789736990903076e+00 -4.2701363825397813e+01
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run_forces: ! |2
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1 -5.8451344392117903e+00 -3.7483121056583308e+01 -2.7706589128026593e+01
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2 -9.4646964300589218e+00 -7.8058897743403310e+00 1.1098831258492048e+01
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3 3.1889039019065883e+01 2.7470464568265545e+01 -7.0188708350007403e+00
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4 5.1779914557248565e+00 -1.4445033112349632e+00 3.6828852172453432e+00
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5 -1.2141678843521360e+00 -1.8679023680304336e+00 6.1991888978005143e+00
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6 -3.0808225922758368e+01 2.8638301737946612e+01 1.1798499743290414e+00
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7 -2.0604913134031405e-01 1.0570940933192907e+00 5.2566880299497587e+00
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8 1.2586545354340217e+01 -1.2400605739950663e+01 3.3101406401195796e+00
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9 6.8844852713521576e-01 7.3814156375972728e-01 3.0433919394272086e+00
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10 6.2881142290906382e+00 -3.0133124660763184e+00 9.4852680879303470e+00
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11 -1.9539370655407848e-01 -4.8396221849309168e-01 -7.9389778187078841e-01
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12 5.3016516939944420e+00 3.1848574584394260e+00 -3.1681386691114475e+00
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13 -1.1614964074140063e+01 4.5711530408492740e+00 2.1568150395552924e-01
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14 3.2149959555618381e+00 -6.4233206740469684e-01 8.3354242585481924e+00
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15 2.7574103217725426e-01 -9.8043293853939879e+00 -3.5141694222370270e+00
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16 -1.8568784275898512e+01 1.8015479832165042e+01 2.3561673238860799e+01
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17 1.2494888597223838e+01 -8.7295339072371263e+00 -3.3167357210411765e+01
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18 -7.0990354207248938e+00 -2.4743922643292118e+00 -1.7824398936158808e+01
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19 1.2019842510974424e+01 7.7105128268765855e+00 1.4523712108140714e+01
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20 -4.9208070902495304e+00 -5.2361205625473737e+00 3.3006868280180939e+00
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21 -1.8548628650936445e+00 2.7467524264233267e-01 -6.7601469408608654e+00
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22 3.9136757840658900e+00 9.5561415744893585e-01 6.1181929861625566e+00
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23 -2.0588129189722455e+00 -1.2302894000912685e+00 6.4195395469830840e-01
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24 -5.7681973234151025e+00 2.0209144998428625e+00 -5.2864044021509322e+00
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25 6.3696975292210611e+00 -1.0109756418052129e+00 5.3564043759400679e+00
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26 -6.0150020580595853e-01 -1.0099388580376498e+00 -6.9999973789135431e-02
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27 6.8467535469189338e+00 5.7500299184191981e+00 2.2775780974493118e+00
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28 -1.3929430925485631e+00 5.9772788540469279e-01 -9.4056106886526802e-01
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29 -5.4538104543703705e+00 -6.3477578038238907e+00 -1.3370170285840437e+00
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...
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