95 lines
5.4 KiB
YAML
95 lines
5.4 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:17:28 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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pair hybrid/overlay
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pair lj/cut
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pair coul/cut/soft
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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input_file: in.fourmol
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pair_style: hybrid/overlay coul/cut/soft 4.0 6.0 8.0 lj/cut 8.0
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pair_coeff: ! |
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1 1 lj/cut 0.02 2.5
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2 2 lj/cut 0.005 1.0
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2 4 lj/cut 0.005 0.5
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3 3 lj/cut 0.02 3.2
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4 4 lj/cut 0.015 3.1
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5 5 lj/cut 0.015 3.1
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* * coul/cut/soft 0.52
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extract: ! ""
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natoms: 29
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init_vdwl: 8.070369603321334
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init_coul: -6.575797630445855
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init_stress: ! |2-
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3.3056188525495266e+01 3.8943881243005563e+01 2.4713892609892472e+01 -2.9521605433522784e+00 -9.1087143159719162e+00 -1.7962027131120834e+01
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init_forces: ! |2
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1 1.5973817166587370e-02 -2.5849512574275112e-02 1.4349314975720284e-01
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2 1.1661437893992524e-01 -5.4827445223305071e-02 -2.2601116019690834e-01
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3 -1.0366797632080360e+01 1.0665290898811616e+01 6.9491956291296209e+00
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4 6.3668415940203442e-04 -3.6245394302267886e-03 -2.0911289827080709e-02
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5 -2.1975344883455643e-02 2.3185299135022673e-02 -3.9078433083915834e-03
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6 1.0364219999013660e+01 -1.0737274883671912e+01 -6.9613703537185270e+00
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7 1.4935880192974396e-03 1.0034674876492126e-02 8.1574702977769628e-02
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8 -6.8663737105209011e-02 1.2722093437625731e-01 -1.6920023406097086e-02
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9 1.0434703890749855e-01 -2.2197873426860887e-01 2.0819759336877833e-01
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10 -2.6597352192025340e+01 -2.4907913480145822e+00 -3.1219562057993855e+00
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11 -4.5648865767222380e-02 5.3888880600796309e-02 -2.2052443200595209e-02
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12 1.7560373424840733e+01 1.6574415387592097e+01 -1.1455159766324989e+01
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13 -1.3229481903479206e-02 -1.1272770895154941e-02 4.2931512148414591e-03
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14 -5.8406838873095564e-02 1.8967139103433089e-02 -1.3020272870953819e-02
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15 1.1532655490635991e-02 3.4979119379107081e-03 -4.3221729398660910e-02
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16 9.2425099727407893e+00 -1.4221175369996539e+01 1.4640083796682012e+01
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17 -1.7714181591327197e-01 3.4464928098370146e-01 -2.7542575243750161e-01
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18 5.6848282728599160e-02 2.5572164911305872e-01 -8.9039631561204702e-02
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19 -8.2805254180793278e-02 -1.9332226615499687e-01 2.9263577064588209e-02
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20 -5.2300216374039869e-03 6.0834484118361530e-02 2.7379117917867110e-02
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21 8.3403038342075228e-03 -1.2911896142827550e-01 -1.1278197160549872e-01
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22 -5.6177026598133825e-02 7.4085260538110084e-02 5.5566396710162412e-02
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23 1.8305992017088525e-02 -4.0514138001213541e-02 8.7071688124334870e-02
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24 -4.1612848296087690e-02 1.1220011175255142e-01 1.6712385355709913e-01
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25 -3.6533415983949220e-02 -6.5585589910651665e-02 -1.5441633500064449e-03
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26 2.4752386500144913e-02 -1.0320418186961813e-01 -7.1603926797876874e-02
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27 -9.9836895788385449e-02 1.4297838277829034e-01 -8.3166582485281443e-02
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28 1.9219157401333040e-02 -1.2519846747100560e-01 4.0097586180285402e-02
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29 1.2624368927628452e-01 -4.3232086807339080e-02 8.4752873604395568e-02
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run_vdwl: 8.045742279263285
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run_coul: -6.576376272491103
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run_stress: ! |2-
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3.2985189723499374e+01 3.8807044085436232e+01 2.4623156057296914e+01 -2.9100443799265778e+00 -9.1414563324874862e+00 -1.7887412154189317e+01
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run_forces: ! |2
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1 1.6050782507029147e-02 -2.6078730006410714e-02 1.4351800481985966e-01
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2 1.1625756851986224e-01 -5.4768376297643223e-02 -2.2592663886383685e-01
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3 -1.0349756210628753e+01 1.0644993045064131e+01 6.9303319136439860e+00
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4 7.0010623206865231e-04 -3.6201066797243602e-03 -2.0958818087995258e-02
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5 -2.1957168522498304e-02 2.3207211608700751e-02 -3.9732803093604357e-03
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6 1.0347224330260305e+01 -1.0716888057317050e+01 -6.9425950369880676e+00
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7 1.5731989642803266e-03 9.7265357194650758e-03 8.1473555765251809e-02
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8 -6.8377787421483177e-02 1.2721902691108997e-01 -1.6607896494200122e-02
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9 1.0421956624441388e-01 -2.2225185783066181e-01 2.0820907177000875e-01
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10 -2.6511267577231315e+01 -2.5405166099348495e+00 -3.0495615030933045e+00
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11 -4.5661352137133820e-02 5.3945894119480822e-02 -2.2042288127314943e-02
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12 1.7536382620480762e+01 1.6537918601653054e+01 -1.1442493368981003e+01
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13 -1.3284378606505524e-02 -1.1274030516072515e-02 4.2342745200784080e-03
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14 -5.8444061747007565e-02 1.8998922702114614e-02 -1.2985734039552933e-02
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15 1.1591841790340096e-02 3.4132627013536230e-03 -4.3365317671842298e-02
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16 9.1801708625447542e+00 -1.4134796354887596e+01 1.4554847698305965e+01
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17 -1.7708923141118771e-01 3.4503512413942239e-01 -2.7534181032520555e-01
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18 5.6845568434139994e-02 2.5589101124313485e-01 -8.8363562421386765e-02
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19 -8.2311355390861457e-02 -1.9317443144811264e-01 2.9488688134537672e-02
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20 -5.6015314959625478e-03 6.0630907938511433e-02 2.6654777526122483e-02
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21 8.3881069431191654e-03 -1.2994355124557430e-01 -1.1236012261174161e-01
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22 -5.5861541787982381e-02 7.4635151543855763e-02 5.5439560471246166e-02
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23 1.7966090066570250e-02 -4.0375526008277228e-02 8.6738952068275546e-02
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24 -4.1728432894936537e-02 1.1200443904426141e-01 1.6705198440321248e-01
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25 -3.6284183220760165e-02 -6.5412795564482221e-02 -1.3151644909725961e-03
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26 2.4711102163948260e-02 -1.0304576198044443e-01 -7.1687307197367794e-02
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27 -1.0003096947578713e-01 1.4305957749357823e-01 -8.2689568194586144e-02
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28 1.9340533934056076e-02 -1.2523706579407970e-01 3.9829864276751115e-02
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29 1.2623350288652876e-01 -4.3295456371176447e-02 8.4449072192442673e-02
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...
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