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 fourier/simple
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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: fourier/simple
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angle_coeff: ! |
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1 75.0 -1.0 1.0
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2 45.0 1.0 2.0
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3 50.0 1.0 3.0
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4 100.0 -0.5 1.5
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equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
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extract: ! ""
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natoms: 29
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init_energy: 2474.07480135906
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init_stress: ! |-
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-7.0442354264952769e+00 2.2461003781604686e+02 -2.1756580238955158e+02 -3.3320762800031582e+02 -2.8001007053395438e+02 3.7586975072452852e+01
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init_forces: ! |2
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1 -1.7531668526974425e+01 4.8951421273695203e+01 9.6742382168205296e+01
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2 -7.2545117444979645e+00 -5.8738014716827998e+01 -4.7232548651068313e+01
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3 3.9857673395254729e+01 -3.2541614473476649e+01 -9.2158358122386659e+01
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4 -1.3396308099328937e+01 1.3578455158260965e+01 2.4245617535036750e+01
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5 -2.0423095365606407e+01 2.0995562428071779e+01 2.3190571356446839e+00
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6 -2.3776865744843479e+02 3.1994012309790787e+02 2.9509004899593145e+02
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7 1.6780899263296703e+02 -1.5080276321724679e+02 3.6784669264101240e+01
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8 8.2666087648516054e+01 -1.7012016989435693e+02 -4.4795184795514245e+02
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9 -1.8883804028875325e+01 2.7624305845800592e+01 -2.4561394478730989e+00
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10 1.6929923828056062e+00 -1.3428916347629794e+01 1.6720133889947888e+02
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11 -2.3777296975199636e+01 3.4577064907562942e+00 3.7428008468976977e+00
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12 -2.8866139389434991e+01 -2.2688066729001129e+01 4.9253090702776234e+01
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13 3.0183849130211904e+00 8.4658051252814168e+00 -1.7589726768324930e+01
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14 2.6579747202236433e+01 1.9898087991882882e+01 -8.6879875097052892e+00
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15 -1.8828857716055332e+00 3.8599279066075134e+00 -1.0968906777993730e+01
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16 8.1756766325265687e+01 -6.4206874468906435e+01 -2.3643292471619979e+01
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17 -3.3596277150108683e+01 4.5755024529181206e+01 -2.4690197843957804e+01
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18 -2.6035526304046712e+00 -2.7207045164302354e+01 1.1041499405154799e+02
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19 3.1878597250416249e+01 3.9714261316849502e+01 -4.7286024938054524e+01
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20 -2.9275044620011577e+01 -1.2507216152547148e+01 -6.3128969113493469e+01
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21 -2.8150140959977318e+01 -3.5239325249680071e+01 1.0531393415595454e+02
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22 5.0127223013422530e+01 3.4176713950473413e+01 -3.7229939541731568e+01
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23 -2.1977082053445212e+01 1.0626112992066599e+00 -6.8083994614222973e+01
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24 2.4740144070016164e+01 -9.6166406106383718e+01 5.7253789510605237e+01
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25 1.9845138778255858e+01 6.6488726235552832e+01 -1.0873821120110181e+01
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26 -4.4585282848272023e+01 2.9677679870830886e+01 -4.6379968390495058e+01
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27 1.3169752428031160e+01 -1.0811335053602835e+02 3.6826995619636030e+01
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28 2.8796447607995553e+01 6.4642561032416026e+01 -1.5016412228095177e+00
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29 -4.1966200036026713e+01 4.3470789503612323e+01 -3.5325354396826512e+01
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run_energy: 2264.52119449875
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run_stress: ! |2-
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6.3465747478652929e+01 4.5575565685939273e+02 -5.1922140433804566e+02 -5.0093487079778293e+02 -5.7026046397097844e+02 2.9178827815477780e+02
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run_forces: ! |2
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1 -1.6698926695768151e+01 4.5711693052603088e+01 9.6251256261722901e+01
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2 -9.8928655704830479e+00 -5.8601444758224687e+01 -4.2727594230889892e+01
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3 2.0054398888001650e+01 -1.6434932735116803e+01 -1.5323295301328767e+02
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4 -1.2100098158393333e+01 9.7391765072594723e+00 2.2619708738388418e+01
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5 -1.8258726159388036e+01 2.5865257320590153e+01 3.0667577123388234e+00
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6 -4.3423432172962424e+02 5.6311907807588784e+02 6.3024845753385500e+02
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7 3.9363332585567201e+02 -3.4972930654174473e+02 1.5881681757024674e+02
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8 7.6726935425838292e+01 -2.0227510089580079e+02 -9.6509096803490706e+02
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9 -5.4835735651978865e+00 6.2083739370896254e+00 -7.3341578466841417e-01
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10 -6.8139363080782516e+01 1.7562229879133465e+01 3.4018026693549120e+02
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11 -1.0668428489623540e+01 -7.2121673107166799e+00 6.8168864165206813e+00
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12 -2.8421811860280471e+01 -1.7764509747815794e+01 4.9394588697851503e+01
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13 2.4114212717272068e+00 8.4290572461023316e+00 -1.4591754542306489e+01
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14 2.0545024971971891e+01 1.7329209701933543e+01 -5.7555689654765274e+00
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15 3.0038579400106791e+00 5.3021217104708391e+00 -1.4758579566258796e+01
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16 1.1918407275705373e+02 -9.0904491340025544e+01 -8.5064683623338340e+01
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17 -3.1660921800734172e+01 4.3655755898374728e+01 -2.5439222105282020e+01
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18 -3.6592504729843824e+00 -2.7267345087455325e+01 1.0632644718119943e+02
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19 3.4830159165832384e+01 4.2341647624973504e+01 -4.5437970543995831e+01
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20 -3.1170908692848002e+01 -1.5074302537518179e+01 -6.0888476637203595e+01
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21 -2.7706029791467422e+01 -3.2475509891611665e+01 1.0287740945126555e+02
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22 5.3850377475933037e+01 3.4216381345914968e+01 -3.4629285296623365e+01
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23 -2.6144347684465615e+01 -1.7408714543033010e+00 -6.8248124154642184e+01
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24 2.4832657887803705e+01 -9.5172063279851187e+01 5.6152805766154692e+01
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25 2.3601261694681085e+01 6.8888870386744443e+01 -7.7497899517082542e+00
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26 -4.8433919582484791e+01 2.6283192893106747e+01 -4.8403015814446441e+01
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27 1.3674003146699775e+01 -1.0587503079229145e+02 3.4028492557727340e+01
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28 3.3278447704348693e+01 6.5031147897006932e+01 2.3912434337628161e+00
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29 -4.6952450851048468e+01 4.0843882895284516e+01 -3.6419735991490157e+01
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...
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