88 lines
5.3 KiB
YAML
88 lines
5.3 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: 5e-13
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skip_tests:
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prerequisites: ! |
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atom full
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angle cosine/delta
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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: cosine/delta
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angle_coeff: ! |
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1 75.0 110.1
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2 45.0 111.0
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3 50.0 120.0
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4 100.0 108.5
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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: 20.65098133017812
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init_stress: ! |2-
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4.0957903125808471e+01 -2.2499632589286236e+01 -1.8458270536522217e+01 3.4849378298981264e+01 -4.9327943096381759e+00 -2.6124108916945294e+00
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init_forces: ! |2
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1 1.6023996455832325e+01 2.4226311046592137e+00 -1.8589204266697958e+01
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2 -9.3711866901463381e-02 -7.5876216223294790e-01 -6.1013759002633705e-01
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3 -6.0380408211033587e-01 2.6993032298913775e+01 2.7951913775716850e+01
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4 -4.3564633502451269e+00 -1.0062417183984081e+01 2.1642186242701338e+00
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5 -1.5386439746171822e+01 -2.3440313238754023e+01 -1.0067874149174445e+01
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6 9.6873286040901903e+00 6.5740743013867231e-02 -2.6313308270088624e+00
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7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01
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8 -4.1328674241018124e+00 -1.3752082356191019e+01 9.4169257319147519e+00
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9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02
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10 8.5785584536205555e+00 1.9092658049053345e+01 -1.3500832217122007e+01
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11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00
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12 -2.2390516462227508e+00 -2.4339015686808576e+00 -5.7125783103934751e+00
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13 7.0748633959583906e-01 1.7495942830019229e+00 8.1749690284178111e-01
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14 5.0293855034635815e+00 -4.3347315249911471e+00 -2.2794877131015205e+00
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15 4.2836129602031709e+00 -2.6803643297135835e+00 7.8342386854077670e+00
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16 -1.6475295059196460e+00 4.5975354658004379e+00 4.3681254253354895e-01
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17 1.8816655220378973e+00 -2.5626545385335930e+00 1.3828524454567255e+00
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18 1.6064693296025290e-01 1.6787555240920624e+00 -6.8129331975320220e+00
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19 -1.9670041679005905e+00 -2.4504879220906162e+00 2.9176882347102016e+00
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20 1.8063572349403376e+00 7.7173239799855375e-01 3.8952449628218204e+00
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21 2.3714039975200247e+00 2.9686059791249759e+00 -8.8717809550958702e+00
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22 -4.2227815913112092e+00 -2.8790902397071427e+00 3.1362978814995639e+00
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23 1.8513775937911845e+00 -8.9515739417833418e-02 5.7354830735963063e+00
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24 -1.4568411370574479e+00 5.6628278324597936e+00 -3.3714304805753512e+00
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25 -1.1685952378028448e+00 -3.9152363566022288e+00 6.4031275969729240e-01
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26 2.6254363748602927e+00 -1.7475914758575648e+00 2.7311177208780588e+00
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27 -6.3244441950917718e-01 5.1918732409438757e+00 -1.7685243510997146e+00
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28 -1.3828773692511866e+00 -3.1042973063575481e+00 7.2112563744890223e-02
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29 2.0153217887603638e+00 -2.0875759345863276e+00 1.6964117873548243e+00
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run_energy: 20.572797398210106
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run_stress: ! |2-
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4.0414601145881797e+01 -2.2259720000355955e+01 -1.8154881145525852e+01 3.4356097430708779e+01 -5.1760682620031364e+00 -3.0219001073831251e+00
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run_forces: ! |2
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1 1.5854493147994468e+01 2.5625041903632799e+00 -1.8403707584219106e+01
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2 -1.0778147157154638e-01 -8.7954374413252623e-01 -7.1033263283976922e-01
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3 -3.5903740231368531e-01 2.6747382244473858e+01 2.7776094765308645e+01
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4 -4.3667455132582980e+00 -9.9043336720965058e+00 2.2554137013679947e+00
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5 -1.5435306686274892e+01 -2.3368620551346410e+01 -1.0071205010683158e+01
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6 9.7004722937707939e+00 2.8185574443369887e-02 -2.6469111215932326e+00
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7 -4.2051376166149819e+00 3.8059875922956321e+00 -9.2948254913796591e-01
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8 -4.0811558306056437e+00 -1.3725195219352738e+01 9.4305267102762365e+00
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9 -5.3018040121457650e+00 5.1712375236873847e+00 -5.5170438746634645e-02
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10 8.5884631851414728e+00 1.8977169595422669e+01 -1.3503733846157115e+01
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11 -8.2489793835708181e+00 -3.8307795657532537e+00 4.3670355271621792e+00
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12 -2.2854196014066837e+00 -2.5730964210485521e+00 -5.5327026624884477e+00
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13 6.8857552776933151e-01 1.7099649678302227e+00 8.4476951940005041e-01
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14 5.0388676050555423e+00 -4.1380632752237698e+00 -2.2619786920581912e+00
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15 4.2713089863647395e+00 -2.6164691252678471e+00 7.6327855841331855e+00
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16 -1.6264161996020632e+00 4.5902884407035716e+00 4.2906258286847709e-01
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17 1.8756029712680284e+00 -2.5566185549983906e+00 1.3795361474068475e+00
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18 1.5949074618033343e-01 1.6020315457790089e+00 -6.4757984092122420e+00
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19 -1.8652368265982364e+00 -2.3286173150011749e+00 2.7801057275919980e+00
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20 1.7057460804179030e+00 7.2658576922216600e-01 3.6956926816202440e+00
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21 2.3015994659382928e+00 2.8609989652412211e+00 -8.6002184142674114e+00
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22 -4.0843967543541595e+00 -2.7748751066344699e+00 3.0465239349836377e+00
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23 1.7827972884158667e+00 -8.6123858606751036e-02 5.5536944792837737e+00
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24 -1.4105671680157181e+00 5.4757757163248080e+00 -3.2567653472769562e+00
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25 -1.1213719131694626e+00 -3.7848791001392499e+00 6.1939772997237075e-01
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26 2.5319390811851807e+00 -1.6908966161855581e+00 2.6373676173045855e+00
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27 -6.3028932344593613e-01 5.1333019072249222e+00 -1.7384473964198608e+00
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28 -1.3620336377103808e+00 -3.0692701554272155e+00 6.6735136389115879e-02
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29 1.9923229611563169e+00 -2.0640317517977067e+00 1.6717122600307448e+00
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...
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