88 lines
5.5 KiB
YAML
88 lines
5.5 KiB
YAML
---
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lammps_version: 30 Jul 2021
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date_generated: Sun Aug 22 10:57:54 2021
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epsilon: 5e-14
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral spherical
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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: spherical
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dihedral_coeff: ! |
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1 1 75.0 1 170.0 1 1 100.0 0 1 100.0 0
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2 2 25.0 1 170.0 1 1 100.0 0 1 100.0 0 50.0 1 170.0 1 1 100.0 0 1 100.0 0
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3 3 25.0 1 170.0 1 1 100.0 0 1 100.0 0 25.0 1 170.0 1 1 100.0 0 1 100.0 0 25.0 1 170.0 1 1 100.0 0 1 100.0 0
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4 1 286.1 1 124 1 1 90.0 0 1 90.0 0
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5 3 69.3 1 93.9 1 1 90 0 1 90 0 49.1 0 0.00 0 1 74.4 1 0 0.00 0 25.2 0 0.00 0 0 0.00 0 1 48.1 1
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extract: ! ""
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natoms: 29
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init_energy: 2971.2383065182107
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init_stress: ! |2-
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5.3691408134277469e+02 -2.4278648172523600e+02 -2.9412759961753875e+02 2.1748842337298720e+02 -1.3130250014127927e+02 1.2699460888082062e+02
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init_forces: ! |2
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1 -5.1299150424548074e+01 -2.6832797172644085e+01 2.7179724354789787e+00
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2 4.2174859183618096e+00 3.2161732977867516e+01 2.6070392924255202e+01
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3 8.0160254399259998e+01 1.7163751181857435e+02 -2.9457754920984252e+02
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4 -3.4546537081267040e+01 -2.0398561181718726e+01 4.0629977035703519e+01
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5 -7.4634384821521671e-01 -1.0073209504217054e+01 -3.1777777368359530e+00
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6 9.5873325747250490e+01 1.5102014498290663e+02 5.7731798785549802e+02
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7 -1.7620683444783128e+02 -9.0588105496720743e+01 1.1271838729882237e+01
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8 -6.6542430644327723e+01 -1.2746762742589269e+01 -9.1269023645291645e+02
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9 3.1030762983927058e+01 -1.3920555814795441e+02 2.6868441328496157e+01
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10 -3.3798236314375650e+01 1.1512842785842382e+02 7.2999211547967263e+02
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11 5.6571642982815739e+01 -3.3103843238397189e+01 6.2566397505084268e+00
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12 -2.5699528710481310e+01 2.4557453475074741e+01 -4.0808265187191921e+00
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13 5.0092304609755516e+00 1.2803710235286633e+01 -2.9680689236583362e+00
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14 1.4026184085574172e+01 -5.5770183842894227e+01 -9.7846221633007033e+00
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15 1.4850114334338436e+00 4.1522209421394365e+00 -1.1543160215831875e+01
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16 1.7051941668640254e+02 4.8718425575884538e+01 -2.0096667661987300e+02
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17 -7.0054253226954927e+01 -1.7146060653902191e+02 1.8663552301482596e+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: 2965.2390304039986
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run_stress: ! |2-
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5.4016959641960705e+02 -2.4109421173858090e+02 -2.9907538468102621e+02 2.1634529044974451e+02 -1.3388628102363205e+02 1.2723973764407675e+02
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run_forces: ! |2
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1 -5.0810965151635614e+01 -2.7216109025208077e+01 2.3602043332641918e+00
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2 4.0960910552766947e+00 3.2456204271944252e+01 2.6337747315921739e+01
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3 7.9644793108469358e+01 1.7280887127721473e+02 -2.9669709111502539e+02
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4 -3.4680136126460731e+01 -2.0865372149681164e+01 4.0691427024172121e+01
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5 -7.9421755054776177e-01 -1.0249893079806689e+01 -3.2465057099617938e+00
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6 9.3591274519723370e+01 1.5281597092865354e+02 5.8619281796014138e+02
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7 -1.7437783006887116e+02 -9.0377929688282336e+01 1.1471118665488826e+01
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8 -6.7134415038939338e+01 -1.5628076672607847e+01 -9.2660607973886670e+02
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9 3.1620812451760791e+01 -1.3942394237249255e+02 2.6408943770786756e+01
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10 -3.3670789340214448e+01 1.1657183101565136e+02 7.4030345624752965e+02
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11 5.5890002487272866e+01 -3.2505523328624463e+01 6.1036819817287054e+00
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12 -2.5054349056107355e+01 2.3581074211906564e+01 -4.8499585588387291e+00
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13 5.1062399806072012e+00 1.3125415059992939e+01 -3.1263083728212422e+00
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14 1.3925654151711635e+01 -5.5574668671113535e+01 -9.6222875747796905e+00
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15 9.0691046837621059e-01 4.0822736960653785e+00 -1.1320877519534751e+01
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16 1.7163668110697810e+02 4.6961503900585427e+01 -2.0283921230519184e+02
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17 -6.9895756997399872e+01 -1.7056162937419754e+02 1.8438923595986640e+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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