87 lines
5.3 KiB
YAML
87 lines
5.3 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:09:35 2021
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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dihedral fourier
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pre_commands: ! ""
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post_commands: ! ""
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input_file: in.fourmol
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dihedral_style: fourier
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dihedral_coeff: ! |
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1 1 75 1 120
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2 2 75 1 120 42 2 140
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3 3 75 1 120 42 2 140 35 1 160
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4 4 75 1 120 42 2 140 35 2 160 21 2 110
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5 5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20
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extract: ! ""
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natoms: 29
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init_energy: 4237.11651056645
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init_stress: ! |-
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-1.3707440529302690e+02 -1.1775005714687839e+02 2.5482446243990526e+02 -6.0912155352783621e+01 -5.1858430299845004e+01 6.0101035915715130e+01
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init_forces: ! |2
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1 1.2746097289536124e+01 1.7790368163729774e+01 -6.0266215656413465e+01
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2 -1.1610373332641466e+01 5.9954697848533023e+00 -5.6726645165123202e+00
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3 -3.0005227165688689e+02 -4.9050080271628303e+02 3.9338967778175328e+02
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4 2.2841720862146582e+02 2.7139158135197215e+02 -2.1470031526034018e+02
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5 8.8728374601790705e+00 5.0910313257182963e+01 1.7059542215878547e+01
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6 -1.7146773646607862e+01 5.7418005757422108e+01 -1.2055217754071802e+02
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7 -1.3811348109784333e+01 -1.6092405824046040e+01 2.6858660625110637e+00
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8 2.7655221748363908e+02 2.5865412863270615e+02 5.0126271505349962e+01
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9 -7.2800478794159957e+01 -8.5596953503127224e+01 3.7283780582768628e+01
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10 -2.4238052366585617e+02 -2.5593760501061624e+01 -9.7931335578075107e+01
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11 1.0347877593619343e+01 -4.9780495945302690e+01 2.7793211018332766e+01
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12 -6.7005988611830034e+00 1.4693253477499198e+01 1.1054970688694432e+01
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13 5.9402228888983188e+00 1.3654509078936314e+01 2.8658585080877884e+01
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14 5.1102705146276143e+01 -7.1110665762227086e+01 -2.5285244134215667e+01
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15 -2.2979041686027728e+01 7.7795649674038003e+00 -2.3508491645829253e+01
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16 2.7292929150263575e+01 -1.3982140480955508e+01 -3.0800243561758844e+01
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17 6.6209314119270019e+01 5.4370030261297515e+01 1.0664782957696374e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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run_energy: 4233.36580637715
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run_stress: ! |-
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-1.3658608701216593e+02 -1.1640355380892572e+02 2.5298964082109160e+02 -5.9498600086177774e+01 -5.3758494802170190e+01 5.9305904454019270e+01
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run_forces: ! |2
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1 1.2656448076133628e+01 1.7635520324005068e+01 -6.0006796640617665e+01
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2 -1.1573163528233266e+01 5.9836034352265699e+00 -5.6594485084542114e+00
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3 -2.9941157363456563e+02 -4.8872262595805654e+02 3.9031433907767348e+02
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4 2.2905499925998637e+02 2.7059530582038133e+02 -2.1229559164622748e+02
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5 8.1750794627657726e+00 5.0657842720903609e+01 1.6780715006767107e+01
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6 -1.7443005461507592e+01 5.7218771827645256e+01 -1.2012649417671597e+02
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7 -1.3525119390116430e+01 -1.6087558115506980e+01 2.7080662413770291e+00
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8 2.7459081991569656e+02 2.5647694865384881e+02 5.0613483765327558e+01
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9 -7.2124239500896806e+01 -8.4574727373775019e+01 3.6604250699658223e+01
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10 -2.4164669112795698e+02 -2.5230852547950050e+01 -9.7455774332284349e+01
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11 1.0412773068661206e+01 -4.9306338476077684e+01 2.7538061026160925e+01
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12 -6.0804141958446536e+00 1.4416738345165744e+01 1.1575195905170951e+01
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13 5.8163363064274805e+00 1.3466130968991664e+01 2.8195551304909998e+01
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14 5.0845396842328462e+01 -7.0714301419334163e+01 -2.4989421719429810e+01
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15 -2.3126568730718233e+01 7.8313348391903830e+00 -2.3688838429532481e+01
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16 2.6928856175808562e+01 -1.4197456731253766e+01 -3.0770505097537921e+01
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17 6.6450066462031486e+01 5.4551663686595774e+01 1.0663207523754473e+01
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18 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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20 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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21 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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22 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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23 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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24 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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25 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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26 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
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...
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