99 lines
5.5 KiB
YAML
99 lines
5.5 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:51 2022
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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 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! |
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k2 1
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k3 1
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k4 1
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theta0 1
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natoms: 29
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init_energy: 46.44089683774903
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init_stress: ! |2-
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1.1893382158997319e+02 -8.8291447119047007e+01 -1.8868912456860043e+00 1.1299617626314139e+02 -8.5358891009898059e+00 7.6967639957246767e+00
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init_forces: ! |2
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1 4.9843771864003813e+01 3.0925122596912038e+00 -3.5312722193312169e+01
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2 -7.6547115157835133e-01 -6.1978334793953787e+00 -4.9838162348189563e+00
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3 -2.0132137208074187e+01 6.1565994561526658e+01 5.8548546756498297e+01
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4 -1.1800898073962115e+01 -2.7342191490108249e+01 3.6024091179236541e+00
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5 -3.5756372747916728e+01 -5.0661360858658362e+01 -1.9085859271498556e+01
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6 5.0734800121225135e+01 -1.5633459340466121e+01 -3.6451541950394727e+01
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7 -1.8030285239813821e+01 1.7009172193091111e+01 1.5544411167675989e+00
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8 -1.5632958318497032e+01 -2.1571227015465091e+01 7.4636601692831306e+01
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9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
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10 4.9412614063426377e+00 3.2891848318072718e+01 -5.8999099084298024e+01
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11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
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12 1.3804183606931208e+01 6.4447653590032559e+00 -2.7232856026007383e+01
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13 3.5360349619706588e-01 9.1396982628928802e-01 4.4753951517848503e+00
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14 9.6171168365402409e+00 -1.2052302426663832e+01 -3.9493877514992173e+00
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15 6.4860723734537205e+00 -7.3468753785680603e+00 2.2291265160011921e+01
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16 -2.1230106290242547e+00 1.3874285421512122e+01 6.8398804299585017e+00
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17 3.6034624009792626e+00 -4.9831323468942275e+00 3.0333746689077010e+00
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18 8.4504245756073360e-01 5.5042293626682657e+00 -2.1046811461460404e+01
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19 -6.5342341140829223e+00 -7.9348302620004780e+00 8.7785874834232374e+00
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20 5.6891916565221887e+00 2.4306008993322124e+00 1.2268223978037167e+01
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21 7.8687847056105955e+00 9.2247825951126377e+00 -2.6147407661058978e+01
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22 -1.3528173582118580e+01 -8.9511461518324378e+00 8.6148798736605734e+00
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23 5.6593888765079843e+00 -2.7363644328020054e-01 1.7532527787398404e+01
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24 -4.3228091413199223e+00 1.8218035887352180e+01 -1.0563459250035271e+01
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25 -4.1518972409293831e+00 -1.2576945219214139e+01 1.7476216234117292e+00
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26 8.4747063822493054e+00 -5.6410906681380393e+00 8.8158376266235408e+00
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27 -1.9941459534406523e+00 1.7618141002760016e+01 -5.9162802776485890e+00
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28 -4.8714180504657065e+00 -1.0506429973856289e+01 1.3714179563487300e-01
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29 6.8655640039063588e+00 -7.1117110289037271e+00 5.7791384820137157e+00
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run_energy: 46.04254213414853
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run_stress: ! |2-
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1.1725321346181143e+02 -8.7851127936553269e+01 -1.2820805825604045e+00 1.1164348489319646e+02 -9.3238396977560285e+00 6.5868867241338478e+00
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run_forces: ! |2
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1 4.9310488854556034e+01 3.4204699131044167e+00 -3.4719646460390052e+01
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2 -8.0299294685685418e-01 -6.5454065929116858e+00 -5.2863994125400593e+00
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3 -1.9344188743451443e+01 6.1008236345827335e+01 5.7990450617574652e+01
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4 -1.1820915021801859e+01 -2.6960419197209340e+01 3.9252515610422742e+00
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5 -3.5905034771726228e+01 -5.0435101635946978e+01 -1.9146824911182321e+01
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6 5.0729278972279346e+01 -1.5703691297521907e+01 -3.6490325001299311e+01
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7 -1.8043757960499843e+01 1.7038616039733434e+01 1.5516900804512135e+00
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8 -1.5552591757457833e+01 -2.1589081417070172e+01 7.4580844287823922e+01
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9 -1.4632487393832745e+01 1.7116771489893079e+01 3.5369114786793459e+00
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10 5.0177324966375947e+00 3.2655409113932265e+01 -5.8914010758009418e+01
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11 -2.0526018243356610e+01 -7.0603095274350611e+00 7.4991583014498673e+00
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12 1.3523522841409452e+01 6.2514718031216390e+00 -2.6685798485651006e+01
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13 3.0043046271324048e-01 7.8431109074532956e-01 4.5328635576848546e+00
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14 9.6740453376714513e+00 -1.1603919453433868e+01 -3.9205080570168072e+00
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15 6.5345442098934887e+00 -7.2391735244141309e+00 2.1740136588792609e+01
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16 -2.0494434617403918e+00 1.3825958913895064e+01 6.7881976680816187e+00
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17 3.5873871255632093e+00 -4.9641420643094323e+00 3.0180089445086140e+00
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18 7.9531230378609674e-01 5.2629626454507479e+00 -2.0172279025467198e+01
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19 -6.1997999385006652e+00 -7.5645533008417436e+00 8.4605118212169934e+00
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20 5.4044876347145685e+00 2.3015906553909957e+00 1.1711767204250204e+01
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21 7.6462499201271328e+00 8.9238366526271822e+00 -2.5489460284469246e+01
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22 -1.3116044133706540e+01 -8.6583255717724636e+00 8.4434021193141167e+00
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23 5.4697942135794069e+00 -2.6551108085471853e-01 1.7046058165155127e+01
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24 -4.2497082139356825e+00 1.7742951256065716e+01 -1.0303002556901196e+01
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25 -3.9777181755411322e+00 -1.2246864111150487e+01 1.7323644652289949e+00
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26 8.2274263894768147e+00 -5.4960871449152311e+00 8.5706380916722011e+00
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27 -2.0048516565658518e+00 1.7446299537442094e+01 -5.8315780788096037e+00
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28 -4.7894277572886796e+00 -1.0406054769833107e+01 1.3027326655161764e-01
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29 6.7942794138545315e+00 -7.0402447676089874e+00 5.7013048122579857e+00
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...
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