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 23:09:24 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle harmonic
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angle cosine/shift
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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: hybrid harmonic cosine/shift
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angle_coeff: ! |
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1 harmonic 75.0 110.1
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2 cosine/shift 45.0 111.0
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3 cosine/shift 50.0 120.0
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4 harmonic 100.0 108.5
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: -669.446517131318
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init_stress: ! |2-
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1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00
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init_forces: ! |2
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1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
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2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
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3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01
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4 -1.7139238879078722e+01 -2.2545410094742259e+01 1.5248026546532433e+01
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5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01
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6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00
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7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
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8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01
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9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
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10 -3.0032116527868182e+00 4.1994567576444879e+01 -2.5298415596686368e+01
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11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00
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12 -6.1790965307809529e+00 -1.1264206622804947e+01 -1.1188782345140234e+01
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13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01
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14 8.3991712605582194e+00 -1.5193439937013558e+01 -4.4309323454131615e+00
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15 1.5624743100389253e+01 -5.1855624450998707e+00 1.5692344788719437e+01
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16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00
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17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
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18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
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19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
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20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
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21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
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22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
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23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00
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24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00
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25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
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26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
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27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
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28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
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29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
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run_energy: -669.682915883011
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run_stress: ! |2-
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1.0910827460635431e+02 -7.6717747945181756e+01 -3.2390526661172551e+01 6.9397333601070585e+01 -3.2919024520896613e+01 -9.3879103935841197e+00
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run_forces: ! |2
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1 4.7317043425228775e+01 8.2803400468351640e+00 -3.2022741474282327e+01
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2 -1.1507396121610043e+00 -9.3800428273681664e+00 -7.5750298470193211e+00
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3 -7.0722723744612948e+00 5.3120552129380108e+01 4.5464393600034171e+01
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4 -1.7156487213177229e+01 -2.2199431380438227e+01 1.5423862413015085e+01
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5 -4.3774148945103477e+01 -4.9580631677813287e+01 -2.3555256603215724e+01
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6 2.8582136701975742e+01 1.2250206029073558e+01 -5.2918320968928203e+00
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7 -4.0433921589706658e+00 3.6088512198553104e+00 -8.8346207971269153e-01
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8 -1.6100382908522299e+01 -2.2479778216429441e+01 3.0308685247449411e+01
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9 -3.8765997707298476e+00 4.0314231532636722e+00 -1.0094598622123530e-01
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10 -3.0127554499097524e+00 4.1839118845102284e+01 -2.5278694388259829e+01
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11 -5.0636093903406154e+00 -1.5836940795577710e+00 2.2122864002357181e+00
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12 -6.0437037739721182e+00 -1.1714116472236709e+01 -1.0834285417835348e+01
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13 3.3948471920723367e+00 8.6692910641428309e+00 -8.5533159046844065e-01
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14 8.3711862952624507e+00 -1.4706373371942306e+01 -4.3599928418467879e+00
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15 1.5472767163774250e+01 -5.0378189247377430e+00 1.5256421410739964e+01
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16 2.7028526717416108e+00 6.8630083227935339e+00 1.0230239724999741e+00
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17 1.4532581472931438e+00 -1.9809038599228157e+00 1.0688992817802037e+00
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18 1.4201882413835776e-01 1.4265339757773212e+00 -5.7663956896747468e+00
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19 -1.6609130686729214e+00 -2.0735307593210943e+00 2.4755525101126916e+00
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20 1.5188942445345637e+00 6.4699678354377321e-01 3.2908431795620547e+00
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21 3.2242729509516277e+00 4.0079233768385976e+00 -1.2047892238650938e+01
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22 -5.7215184687399532e+00 -3.8871624402883245e+00 4.2679223469272056e+00
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23 2.4972455177883255e+00 -1.2076093655027353e-01 7.7799698917237325e+00
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24 -1.1661978296905358e+00 4.5271404898674401e+00 -2.6925565853369919e+00
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25 -9.2712094527151212e-01 -3.1291890525016810e+00 5.1208215565053306e-01
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26 2.0933187749620479e+00 -1.3979514373657593e+00 2.1804744296864591e+00
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27 -2.6804542538019893e-01 2.1830651328697592e+00 -7.3931790038943679e-01
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28 -5.7927072943126978e-01 -1.3052929090347605e+00 2.8365455885795143e-02
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29 8.4731615481146871e-01 -8.7777222383499887e-01 7.1095244450364159e-01
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...
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