99 lines
5.8 KiB
YAML
99 lines
5.8 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:20 202
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair 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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pair_style: table linear 1000
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pair_coeff: ! |
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1 1 ${input_dir}/pair_table_lj_cut.txt lj_1_1
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1 2 ${input_dir}/pair_table_lj_cut.txt lj_1_2
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1 3 ${input_dir}/pair_table_lj_cut.txt lj_1_3
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1 4 ${input_dir}/pair_table_lj_cut.txt lj_1_4
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1 5 ${input_dir}/pair_table_lj_cut.txt lj_1_5
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2 2 ${input_dir}/pair_table_lj_cut.txt lj_2_2
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2 3 ${input_dir}/pair_table_lj_cut.txt lj_2_3
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2 4 ${input_dir}/pair_table_lj_cut.txt lj_2_4
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2 5 ${input_dir}/pair_table_lj_cut.txt lj_2_5
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3 3 ${input_dir}/pair_table_lj_cut.txt lj_3_3
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3 4 ${input_dir}/pair_table_lj_cut.txt lj_3_4
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3 5 ${input_dir}/pair_table_lj_cut.txt lj_3_5
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4 4 ${input_dir}/pair_table_lj_cut.txt lj_4_4
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4 5 ${input_dir}/pair_table_lj_cut.txt lj_4_5
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5 5 ${input_dir}/pair_table_lj_cut.txt lj_5_5
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extract: ! ""
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natoms: 29
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init_vdwl: 756.641645798358
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init_coul: 0
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init_stress: ! |2-
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2.2090340377185967e+03 2.2244453255747117e+03 4.7288126624664974e+03 -7.6403326905269398e+02 2.8082113929050504e+01 6.7633740837364439e+02
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init_forces: ! |2
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1 -2.3000580006052314e+01 2.7192815329191200e+02 3.3414196848607327e+02
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2 1.5875070222736517e+02 1.3063288077538610e+02 -1.8684429323195315e+02
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3 -1.3601366655597215e+02 -3.8933969547126463e+02 -1.4673165295081574e+02
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4 -7.9160281367275722e+00 2.1475153087741110e+00 -5.6273386055724828e+00
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5 -2.5605507618514016e+00 -4.1184521759347588e+00 1.2369824594500452e+01
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6 -8.3976623131970030e+02 9.7421656440040920e+02 1.1689035557011593e+03
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7 5.9087836043818115e+01 -3.4067040950997404e+02 -1.7408617984623156e+03
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8 1.4404606696350953e+02 -1.1101530899074169e+02 3.9802209126866262e+02
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9 8.1112222258717168e+01 8.7379022925008144e+01 3.5897466875849778e+02
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10 5.3659703631942352e+02 -6.1638821121220133e+02 -1.8524754345847680e+02
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11 -2.3998246191028687e+00 -6.0237447250432350e+00 -9.8493429965792298e+00
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12 1.7521141359856628e+01 1.0629841850210417e+01 -7.9312291032117042e+00
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13 8.2458457495438626e+00 -3.2680411194697614e+00 -1.5173080370124606e-01
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14 -3.4254573458881881e+00 6.9454087271157916e-01 -8.8549490264531219e+00
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15 -2.0812424842265748e-01 8.6236045287663003e+00 3.0626696691420956e+00
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16 4.6872469487658930e+02 -3.3472142759962014e+02 -1.2036108146826032e+03
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17 -4.5876131348491481e+02 3.1932075524331395e+02 1.2202196485462191e+03
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18 -1.8861300062111192e-02 -3.3400052294502179e-02 3.0998859026254152e-02
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19 3.1933948922635905e-04 -2.3852967242197055e-04 1.7434557181616340e-03
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20 -9.9899500683441750e-04 -1.0223083257768326e-03 3.6965867058990032e-04
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21 -7.4152834115258486e+01 -8.4097799952580075e+01 2.3159619440133380e+02
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22 -1.1068613517882235e+02 -2.6823333923316500e+01 -1.7365467444566553e+02
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23 1.8482904133388223e+02 1.1093264541659750e+02 -5.7930741636712071e+01
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24 3.6069363323679390e+01 -2.1770366344996296e+02 1.1410578468006614e+02
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25 -1.5123846858732526e+02 2.4345575024648110e+01 -1.2714600914378309e+02
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26 1.1515691479712817e+02 1.9334707687878640e+02 1.3017031466176082e+01
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27 5.3953257632741014e+01 -2.3246330657484364e+02 9.3521822143445291e+01
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28 -1.8537423924296499e+02 7.9666126830459447e+01 -1.2542634211727822e+02
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29 1.3142887167232908e+02 1.5280375224826219e+02 3.1900088976429561e+01
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run_vdwl: 146.327829985032
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run_coul: 0
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run_stress: ! |2-
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6.2914745307898283e+02 6.7439990734333583e+02 4.8382994180885322e+02 -3.2311602844067630e+02 -2.9168790037089135e+01 1.2280146536160866e+02
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run_forces: ! |2
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1 1.3092386727121557e+01 8.0975258006863527e+01 6.0162717183582615e+01
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2 1.8402173670762625e+01 1.3899059683375182e+01 -2.2581973215530972e+01
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3 -2.5170415829369691e+02 1.0807957243252388e+02 8.7902068634117185e+01
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4 -8.7521679338772564e+00 3.2350894298919783e+00 -6.3183019964749780e+00
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5 -1.7372909950509312e+00 -2.5663073053399832e+00 1.0327280945285382e+01
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6 1.2021318256369948e+02 -1.0159989935597440e+02 -1.4455046866801038e+02
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7 3.7064970613492512e+00 -1.0481522858827926e+01 -4.1617502928655071e+01
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8 -1.9012552812922401e+01 1.9341369900133493e+01 5.6061660162509632e+01
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9 1.1002966844626583e+01 1.2955046425976752e+01 4.8964009756379951e+01
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10 6.3968310015089294e+01 -7.5154164336910185e+01 -7.5921779563234097e+01
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11 -6.3974181801433527e+00 -8.2015044886741890e+00 -1.6623131445951760e+01
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12 1.4375970778558539e+01 1.2183815698169100e+01 -8.2849268567516905e+00
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13 7.4327969687776196e+00 -2.8316539598264616e+00 -1.0441307986265116e-01
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14 -2.8220099744921270e+00 4.4312152330104282e-01 -7.1784838499077441e+00
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15 -4.0482676064288375e-01 8.2478176580999758e+00 3.1232194954592902e+00
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16 5.3215666467083004e+01 -6.8452018298715132e+01 1.6067414590921679e+01
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17 -1.4543993736556850e+01 9.9518135650728148e+00 4.0557829246754260e+01
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18 -1.8054106711718410e-02 -3.1568964918282955e-02 2.9599553823736552e-02
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19 2.5604832046069535e-04 -2.4189898030892005e-04 1.6743691237745819e-03
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20 -8.8390456832979493e-04 -9.1401459749508313e-04 3.6013486968785625e-04
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21 -9.8223704263420135e+00 -1.1937831142654984e+01 3.8747486275879332e+01
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22 -1.8260879394786041e+01 -4.4231132834754163e+00 -2.9364817699370402e+01
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23 2.8071936064676528e+01 1.6373759184425133e+01 -9.3702350107338450e+00
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24 1.2590957134158188e+01 -3.6189602254037929e+01 2.3845923499083668e+01
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25 -3.0061118850595161e+01 5.3993721695176697e+00 -2.5809444960387523e+01
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26 1.7456807738003775e+01 3.0778628058022715e+01 1.9384675815059120e+00
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27 3.0641658609965634e+00 -3.8727506359895912e+01 1.1409481341404170e+01
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28 -2.5002749675394742e+01 1.1546639020795190e+01 -1.6860888288423549e+01
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29 2.1946401102557179e+01 2.7187485766660277e+01 5.4471747925943950e+00
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...
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