87 lines
5.3 KiB
YAML
87 lines
5.3 KiB
YAML
---
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lammps_version: 30 Jun 2020
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date_generated: Sun Jul 12 19:14:28 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle charmm
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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: charmm
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angle_coeff: ! |
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1 33.5 110.1 22.5 2.179
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2 46.1 111.3 0.0 0.000
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3 40.0 120.0 35.0 2.410
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4 33.0 108.5 30.0 2.163
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equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 85.4248638845977
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init_stress: ! |2-
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1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01
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init_forces: ! |2
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1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
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2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
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3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
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4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01
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5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
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6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
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7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
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8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
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9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
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10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01
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11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00
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12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00
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13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
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14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01
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15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01
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16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00
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17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00
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18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
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19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
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20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
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21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
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22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
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23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
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24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00
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25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01
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26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01
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27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
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28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
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29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
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run_energy: 69.5038576349246
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run_stress: ! |2-
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1.5649327850389238e+02 -1.3576175184752444e+01 1.0301817481047499e+02 1.1751125350905258e+02 8.1820504826714767e+01 8.0309752683500211e+00
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run_forces: ! |2
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1 3.2673907043103924e+01 7.0945689163394468e+00 -1.8445622162375827e+01
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2 3.9740242751610664e+00 2.9513087966460372e+00 -5.0029928500601795e+00
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3 7.2187270355452906e+00 -5.9092128037891003e+00 1.4203606972280422e+01
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4 -1.6927467901050289e+01 -7.3859651827093025e+00 -1.4353585997401646e+01
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5 -1.8409024900834989e+01 -3.4535581103141681e+01 1.3272518754203558e+01
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6 2.0589410812493110e+01 8.0236562189313609e+00 -1.2960642418999164e+01
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7 -2.3631931177375314e+01 1.8664083313377326e+01 -2.1460676242173019e+01
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8 4.4078064602776070e+00 -1.9506406597487576e+01 7.6157986021827725e+01
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9 -1.2872279366933459e+01 1.3367415437083203e+01 -6.7987510304161081e-01
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10 1.7068495816883917e+01 1.3277171419237666e+01 -3.6716828531348568e+01
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11 -2.0022241908167199e+01 -4.3872495528933699e+00 8.3275988802544596e+00
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12 -7.7453219525172825e+00 -1.8894522494274831e+01 9.0662328749664240e+00
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13 2.2164198238442463e+01 -1.6052737131589645e+01 7.1273217580409165e+00
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14 -5.1588905300387884e+00 -1.8946152907089644e+00 -2.9531709636198215e+01
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15 -2.5742212978495180e+00 2.1122073440175640e+01 2.4271434448540585e+01
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16 -3.5711419901429564e-01 2.2624935653043305e+01 -8.4643921759749290e+00
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17 -3.9807644812623544e-01 1.4410769617604862e+00 -4.8103745925409314e+00
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18 -1.1328653272278899e-01 -8.7030074096365340e-01 3.4079850166128001e+00
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19 -1.4296841483844430e+01 -1.2025900714259519e+01 -5.1480379176678346e+00
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20 1.4410128016567219e+01 1.2896201455223173e+01 1.7400529010550347e+00
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21 -1.4384266302963056e-01 -1.6712728564325374e-01 5.3093449084065192e-01
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22 -1.9343247281638671e+01 -8.6574192096222582e+00 -8.4047349351069993e+00
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23 1.9487089944668302e+01 8.8245464952655119e+00 7.8738004442663474e+00
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24 6.6099237575914671e-01 -2.5342427128367895e+00 1.4932164263150582e+00
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25 -1.7526054501171469e+01 -8.8950231017495049e+00 -1.0437094403998735e+01
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26 1.6865062125412322e+01 1.1429265814586294e+01 8.9438779776836768e+00
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27 2.7630957147703228e-01 -2.0949168656441595e+00 6.7238481135276018e-01
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28 -1.9195019940436467e+01 -4.6371717881364969e+00 -9.5643824275161027e+00
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29 1.8918710368959434e+01 6.7320886537806564e+00 8.8919976161633425e+00
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...
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