95 lines
5.5 KiB
YAML
95 lines
5.5 KiB
YAML
---
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lammps_version: 14 Dec 2021
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date_generated: Tue Dec 21 11:26:44 2021
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epsilon: 1e-12
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skip_tests:
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prerequisites: ! |
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atom full
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angle class2
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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: class2
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angle_coeff: ! |
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1 110.1 75.0 5.2 1.0
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2 111.0 45.0 2.0 0.5
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3 120.0 50.0 3.0 1.1
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4 108.5 90.0 4.0 0.1
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* bb 0.0 1.0 1.0
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2 bb 10.0 1.5 1.5
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3 bb 15.0 1.2 1.2
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* ba 0.0 0.0 1.5 1.5
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1 ba 20.0 0.0 1.5 1.5
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3 ba 10.0 10.0 1.5 1.5
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4 ba 0.0 20.0 1.5 1.5
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equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
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extract: ! ""
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natoms: 29
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init_energy: 46.440896837749044
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init_stress: ! |2-
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1.1893382158997322e+02 -8.8291447119046992e+01 -1.8868912456859972e+00 1.1299617626314146e+02 -8.5358891009896780e+00 7.6967639957246794e+00
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init_forces: ! |2
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1 4.9843771864003834e+01 3.0925122596911816e+00 -3.5312722193312226e+01
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2 -7.6547115157834666e-01 -6.1978334793953476e+00 -4.9838162348189323e+00
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3 -2.0132137208074248e+01 6.1565994561526715e+01 5.8548546756498347e+01
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4 -1.1800898073962109e+01 -2.7342191490108263e+01 3.6024091179236257e+00
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5 -3.5756372747916700e+01 -5.0661360858658405e+01 -1.9085859271498553e+01
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6 5.0734800121225135e+01 -1.5633459340466136e+01 -3.6451541950394720e+01
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7 -1.8030285239813821e+01 1.7009172193091111e+01 1.5544411167675971e+00
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8 -1.5632958318497042e+01 -2.1571227015465091e+01 7.4636601692831320e+01
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9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992157e+00
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10 4.9412614063426892e+00 3.2891848318072718e+01 -5.8999099084298045e+01
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11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
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12 1.3804183606931298e+01 6.4447653590032914e+00 -2.7232856026007504e+01
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13 3.5360349619705711e-01 9.1396982628926138e-01 4.4753951517849107e+00
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14 9.6171168365401805e+00 -1.2052302426663841e+01 -3.9493877514992031e+00
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15 6.4860723734536965e+00 -7.3468753785680629e+00 2.2291265160011950e+01
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16 -2.1230106290243054e+00 1.3874285421512146e+01 6.8398804299585079e+00
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17 3.6034624009792791e+00 -4.9831323468942506e+00 3.0333746689077179e+00
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18 8.4504245756073892e-01 5.5042293626682808e+00 -2.1046811461460457e+01
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19 -6.5342341140829419e+00 -7.9348302620004993e+00 8.7785874834232587e+00
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20 5.6891916565222029e+00 2.4306008993322186e+00 1.2268223978037199e+01
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21 7.8687847056106097e+00 9.2247825951126554e+00 -2.6147407661059020e+01
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22 -1.3528173582118603e+01 -8.9511461518324538e+00 8.6148798736605858e+00
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23 5.6593888765079932e+00 -2.7363644328020120e-01 1.7532527787398436e+01
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24 -4.3228091413199312e+00 1.8218035887352222e+01 -1.0563459250035294e+01
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25 -4.1518972409293955e+00 -1.2576945219214169e+01 1.7476216234117312e+00
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26 8.4747063822493267e+00 -5.6410906681380535e+00 8.8158376266235621e+00
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27 -1.9941459534406549e+00 1.7618141002760062e+01 -5.9162802776486032e+00
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28 -4.8714180504657234e+00 -1.0506429973856317e+01 1.3714179563487131e-01
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29 6.8655640039063783e+00 -7.1117110289037466e+00 5.7791384820137317e+00
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run_energy: 46.04254213414856
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run_stress: ! |2-
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1.1725321346181148e+02 -8.7851127936553254e+01 -1.2820805825603960e+00 1.1164348489319656e+02 -9.3238396977559397e+00 6.5868867241338807e+00
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run_forces: ! |2
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1 4.9310488854556048e+01 3.4204699131043999e+00 -3.4719646460390109e+01
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2 -8.0299294685685085e-01 -6.5454065929116556e+00 -5.2863994125400326e+00
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3 -1.9344188743451483e+01 6.1008236345827427e+01 5.7990450617574737e+01
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4 -1.1820915021801847e+01 -2.6960419197209372e+01 3.9252515610422387e+00
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5 -3.5905034771726200e+01 -5.0435101635947014e+01 -1.9146824911182328e+01
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6 5.0729278972279332e+01 -1.5703691297521928e+01 -3.6490325001299325e+01
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7 -1.8043757960499846e+01 1.7038616039733434e+01 1.5516900804512148e+00
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8 -1.5552591757457865e+01 -2.1589081417070179e+01 7.4580844287823936e+01
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9 -1.4632487393832747e+01 1.7116771489893083e+01 3.5369114786793467e+00
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10 5.0177324966376649e+00 3.2655409113932286e+01 -5.8914010758009439e+01
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11 -2.0526018243356614e+01 -7.0603095274350611e+00 7.4991583014498691e+00
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12 1.3523522841409502e+01 6.2514718031216852e+00 -2.6685798485651077e+01
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13 3.0043046271322960e-01 7.8431109074530148e-01 4.5328635576848786e+00
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14 9.6740453376714228e+00 -1.1603919453433887e+01 -3.9205080570168040e+00
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15 6.5345442098934683e+00 -7.2391735244141353e+00 2.1740136588792641e+01
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16 -2.0494434617404407e+00 1.3825958913895089e+01 6.7881976680816249e+00
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17 3.5873871255632257e+00 -4.9641420643094554e+00 3.0180089445086313e+00
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18 7.9531230378610207e-01 5.2629626454507630e+00 -2.0172279025467247e+01
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19 -6.1997999385006839e+00 -7.5645533008417640e+00 8.4605118212170112e+00
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20 5.4044876347145818e+00 2.3015906553910015e+00 1.1711767204250236e+01
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21 7.6462499201271452e+00 8.9238366526271982e+00 -2.5489460284469285e+01
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22 -1.3116044133706563e+01 -8.6583255717724796e+00 8.4434021193141291e+00
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23 5.4697942135794175e+00 -2.6551108085471875e-01 1.7046058165155156e+01
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24 -4.2497082139356905e+00 1.7742951256065766e+01 -1.0303002556901220e+01
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25 -3.9777181755411437e+00 -1.2246864111150519e+01 1.7323644652289971e+00
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26 8.2274263894768342e+00 -5.4960871449152453e+00 8.5706380916722225e+00
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27 -2.0048516565658536e+00 1.7446299537442144e+01 -5.8315780788096188e+00
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28 -4.7894277572886974e+00 -1.0406054769833135e+01 1.3027326655161572e-01
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29 6.7942794138545510e+00 -7.0402447676090096e+00 5.7013048122580035e+00
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...
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