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 23:09:23 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 spline 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: 4.78937402460163
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init_stress: ! |-
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-7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+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 3.2179063381255361e+01 2.7678516114771050e+01 -6.9925499818437800e+00
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4 4.9515988613828066e+00 -1.3881295880646176e+00 3.5132864392365755e+00
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5 -1.2535323382858086e+00 -1.9263400658579966e+00 6.4006972461281793e+00
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6 -3.1162678242358254e+01 2.9093203520849482e+01 1.9628673689479506e+00
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7 -1.6600535560504287e-01 8.5149204191403771e-01 4.2480888750682197e+00
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8 1.3018665172824683e+01 -1.2902789438540470e+01 3.2406676637813692e+00
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9 7.4343536239677976e-01 8.0072549738622134e-01 3.2899591078546027e+00
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10 6.1553322542977611e+00 -2.2433216433878851e+00 1.0077919615446671e+01
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11 -3.6965429183813431e-01 -9.1566640132245314e-01 -1.5024241059027550e+00
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12 5.3354247763015517e+00 3.4693872991779022e+00 -2.5769463436152211e+00
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13 -1.1391739280579937e+01 4.5064543996368851e+00 2.1410854331754203e-01
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14 3.0021293944517238e+00 -6.1089352579737377e-01 7.7854885458090095e+00
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15 2.6101748011497261e-01 -1.0029499266981517e+01 -3.5741583917938105e+00
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16 -1.8652324245823820e+01 1.7955465494589689e+01 2.4259133427839075e+01
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17 1.2692419458757074e+01 -8.8511461205986901e+00 -3.3673381434837573e+01
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18 -9.0963607969320197e+00 -4.3343406270236615e+00 -1.7623055551858393e+01
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19 1.2597490501066726e+01 8.0591915019108900e+00 1.5261489294231280e+01
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20 -3.5011297041347063e+00 -3.7248508748872284e+00 2.3615662576271133e+00
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21 -1.5332952658287375e+00 5.9630208068602752e-01 -7.4967230017294497e+00
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22 4.2380253233101248e+00 1.0270453290849577e+00 6.6489894421378937e+00
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23 -2.7047300574813873e+00 -1.6233474097709852e+00 8.4773355959155572e-01
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24 -6.6588083188724516e+00 3.5110922792818116e+00 -6.5625174267038826e+00
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25 7.9844426562458057e+00 -1.2853795683285150e+00 6.7123710742187175e+00
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26 -1.3256343373733541e+00 -2.2257127109532968e+00 -1.4985364751483493e-01
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27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00
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28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
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29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
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run_energy: 4.72375201195192
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run_stress: ! |-
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-7.6702592470711849e+01 -1.1639544474610187e+02 -9.6841110072560610e+01 -6.8952957303961480e+00 9.8789736990907233e+00 -4.2701363825397443e+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 3.1889039019065802e+01 2.7470464568265260e+01 -7.0188708349998414e+00
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4 5.1779914557247793e+00 -1.4445033112349415e+00 3.6828852172452882e+00
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5 -1.2141678843519697e+00 -1.8679023680301776e+00 6.1991888977996652e+00
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6 -3.0808225922758375e+01 2.8638301737946620e+01 1.1798499743290431e+00
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7 -2.0604913134031413e-01 1.0570940933192909e+00 5.2566880299497605e+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 6.2881142290906169e+00 -3.0133124660763646e+00 9.4852680879302778e+00
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11 -1.9539370655406080e-01 -4.8396221849304788e-01 -7.9389778187071658e-01
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12 5.3016516939945593e+00 3.1848574584388780e+00 -3.1681386691111046e+00
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13 -1.1614964074139955e+01 4.5711530408492305e+00 2.1568150395552721e-01
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14 3.2149959555616299e+00 -6.4233206740465520e-01 8.3354242585476523e+00
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15 2.7574103217723872e-01 -9.8043293853934355e+00 -3.5141694222368298e+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 -7.0990354207248965e+00 -2.4743922643292127e+00 -1.7824398936158808e+01
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19 1.2019842510974426e+01 7.7105128268765863e+00 1.4523712108140716e+01
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20 -4.9208070902495296e+00 -5.2361205625473737e+00 3.3006868280180934e+00
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21 -1.8548628650936454e+00 2.7467524264233190e-01 -6.7601469408608637e+00
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22 3.9136757840658896e+00 9.5561415744893574e-01 6.1181929861625557e+00
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23 -2.0588129189722442e+00 -1.2302894000912676e+00 6.4195395469830796e-01
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24 -5.7681973234151016e+00 2.0209144998428621e+00 -5.2864044021509304e+00
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25 6.3696975292210603e+00 -1.0109756418052127e+00 5.3564043759400661e+00
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26 -6.0150020580595820e-01 -1.0099388580376494e+00 -6.9999973789135403e-02
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27 6.8467535469189329e+00 5.7500299184191963e+00 2.2775780974493118e+00
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28 -1.3929430925485637e+00 5.9772788540469313e-01 -9.4056106886526847e-01
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29 -5.4538104543703696e+00 -6.3477578038238898e+00 -1.3370170285840433e+00
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...
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