90 lines
5.2 KiB
YAML
90 lines
5.2 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:21 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 harmonic
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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: harmonic
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bond_coeff: ! |
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1 250.0 1.5
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2 300.0 1.1
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3 350.0 1.3
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4 650.0 1.2
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5 450.0 1.0
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equilibrium: 5 1.5 1.1 1.3 1.2 1
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extract: ! |
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kappa 1
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r0 1
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natoms: 29
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init_energy: 4.78937402460125
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init_stress: ! |-
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-7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01
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init_forces: ! |2
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1 -5.9149914305071416e+00 -3.7728809612345245e+01 -2.7769433362963369e+01
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2 -9.4281609567839944e+00 -7.7586487054273015e+00 1.1096676787527940e+01
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3 3.2179063381273927e+01 2.7678516114804015e+01 -6.9925499819535162e+00
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4 4.9515988613836521e+00 -1.3881295880648545e+00 3.5132864392371754e+00
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5 -1.2535323383072501e+00 -1.9263400658909466e+00 6.4006972462376623e+00
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6 -3.1162678242357686e+01 2.9093203520848988e+01 1.9628673689480447e+00
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7 -1.6600535560497887e-01 8.5149204191370942e-01 4.2480888750665819e+00
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8 1.3018665172824681e+01 -1.2902789438539877e+01 3.2406676637830003e+00
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9 7.4343536239661590e-01 8.0072549738604493e-01 3.2899591078538779e+00
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10 6.1553322543113023e+00 -2.2433216433517429e+00 1.0077919615506113e+01
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11 -3.6965429185303017e-01 -9.1566640135935162e-01 -1.5024241059632979e+00
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12 5.3354247763252225e+00 3.4693872991926265e+00 -2.5769463436217106e+00
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13 -1.1391739280608117e+01 4.5064543996480326e+00 2.1410854331807169e-01
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14 3.0021293944569267e+00 -6.1089352579843248e-01 7.7854885458225027e+00
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15 2.6101748011558590e-01 -1.0029499267005084e+01 -3.5741583918022086e+00
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16 -1.8652324245822157e+01 1.7955465494587671e+01 2.4259133427839036e+01
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17 1.2692419458756444e+01 -8.8511461205982513e+00 -3.3673381434835903e+01
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18 -9.0963607969319646e+00 -4.3343406270234155e+00 -1.7623055551859267e+01
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19 1.2597490501067170e+01 8.0591915019111742e+00 1.5261489294231819e+01
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20 -3.5011297041352050e+00 -3.7248508748877587e+00 2.3615662576274494e+00
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21 -1.5332952658285048e+00 5.9630208068632040e-01 -7.4967230017303281e+00
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22 4.2380253233105529e+00 1.0270453290850614e+00 6.6489894421385651e+00
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23 -2.7047300574820481e+00 -1.6233474097713818e+00 8.4773355959176278e-01
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24 -6.6588083188726532e+00 3.5110922792825918e+00 -6.5625174267043489e+00
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25 7.9844426562464141e+00 -1.2853795683286129e+00 6.7123710742192300e+00
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26 -1.3256343373737607e+00 -2.2257127109539789e+00 -1.4985364751488087e-01
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27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
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28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
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29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
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run_energy: 4.7237520119515
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run_stress: ! |-
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-7.6702592470736434e+01 -1.1639544474609609e+02 -9.6841110072418118e+01 -6.8952957303727382e+00 9.8789736990719863e+00 -4.2701363825407341e+01
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run_forces: ! |2
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1 -5.8451344392107210e+00 -3.7483121056581091e+01 -2.7706589128026447e+01
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2 -9.4646964300593677e+00 -7.8058897743406979e+00 1.1098831258492570e+01
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3 3.1889039019082389e+01 2.7470464568297871e+01 -7.0188708351084586e+00
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4 5.1779914557271312e+00 -1.4445033112355963e+00 3.6828852172469597e+00
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5 -1.2141678843729751e+00 -1.8679023680624958e+00 6.1991888979069154e+00
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6 -3.0808225922757817e+01 2.8638301737946140e+01 1.1798499743291408e+00
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7 -2.0604913134024963e-01 1.0570940933189601e+00 5.2566880299481147e+00
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8 1.2586545354340227e+01 -1.2400605739950080e+01 3.3101406401212161e+00
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9 6.8844852713505145e-01 7.3814156375955120e-01 3.0433919394264826e+00
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10 6.2881142291023862e+00 -3.0133124660445754e+00 9.4852680879825328e+00
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11 -1.9539370656719479e-01 -4.8396221852557930e-01 -7.9389778192408134e-01
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12 5.3016516940172149e+00 3.1848574584528206e+00 -3.1681386691207596e+00
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13 -1.1614964074168244e+01 4.5711530408603673e+00 2.1568150395605271e-01
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14 3.2149959555679350e+00 -6.4233206740591531e-01 8.3354242585640090e+00
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15 2.7574103217787366e-01 -9.8043293854160094e+00 -3.5141694222449216e+00
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16 -1.8568784275896846e+01 1.8015479832163017e+01 2.3561673238860777e+01
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17 1.2494888597223211e+01 -8.7295339072366875e+00 -3.3167357210410103e+01
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18 -7.0990354207248405e+00 -2.4743922643289666e+00 -1.7824398936159682e+01
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19 1.2019842510974870e+01 7.7105128268768715e+00 1.4523712108141252e+01
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20 -4.9208070902500296e+00 -5.2361205625479048e+00 3.3006868280184283e+00
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21 -1.8548628650934149e+00 2.7467524264262122e-01 -6.7601469408617412e+00
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22 3.9136757840663186e+00 9.5561415744904055e-01 6.1181929861632272e+00
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23 -2.0588129189729036e+00 -1.2302894000916618e+00 6.4195395469851357e-01
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24 -5.7681973234153086e+00 2.0209144998436366e+00 -5.2864044021513967e+00
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25 6.3696975292216704e+00 -1.0109756418053095e+00 5.3564043759405795e+00
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26 -6.0150020580636188e-01 -1.0099388580383271e+00 -6.9999973789182365e-02
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27 6.8467535469188450e+00 5.7500299184200578e+00 2.2775780974490298e+00
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28 -1.3929430925479587e+00 5.9772788540443345e-01 -9.4056106886485980e-01
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29 -5.4538104543708865e+00 -6.3477578038244911e+00 -1.3370170285841700e+00
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...
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