94 lines
5.5 KiB
YAML
94 lines
5.5 KiB
YAML
---
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lammps_version: 21 Jul 2020
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date_generated: Tue Aug 4 01:47:32 202
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epsilon: 2.5e-13
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prerequisites: ! |
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atom full
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angle class2/p6
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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: class2/p6
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angle_coeff: ! |
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1 110.1 75.0 5.2 1.0 0.06 0.002
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2 111.0 45.0 2.0 0.5 0.05 0.001
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3 120.0 50.0 3.0 1.1 0.07 0.003
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4 108.5 90.0 4.0 0.1 0.04 0.0
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* bb 0.0 1.0 1.0
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2 bb 10.0 1.5 1.5
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3 bb 15.0 1.2 1.2
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* ba 0.0 0.0 1.5 1.5
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1 ba 20.0 0.0 1.5 1.5
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3 ba 10.0 10.0 1.5 1.5
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4 ba 0.0 20.0 1.5 1.5
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equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
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extract: ! ""
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natoms: 29
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init_energy: 45.6314933281677
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init_stress: ! |2-
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1.0380655176146684e+02 -8.5598294304262993e+01 1.0547225768036336e+01 9.3533997442530406e+01 -3.0452940351933222e+01 1.6213985364060386e+00
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init_forces: ! |2
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1 4.7202230480286410e+01 9.2446782757168116e+00 -2.1892853730747078e+01
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2 -1.7062799943363016e+00 -1.3815333539761287e+01 -1.1109218053986506e+01
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3 -1.0819442137600223e+01 4.2755643579721415e+01 4.0131978148937151e+01
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4 -1.6107331786015202e+01 -2.0450833016170897e+01 1.2394698445624217e+01
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5 -4.1996775288710353e+01 -4.1451276926607711e+01 -1.7536151963373868e+01
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6 5.6640330905804802e+01 -1.3581373316126099e+01 -3.9714075413905050e+01
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7 -1.8054191673295325e+01 1.6982840171711775e+01 1.5587849314106879e+00
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8 -1.0524752828621686e+01 -1.5572494690475857e+01 8.4307006012653105e+01
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9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
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10 -9.2183983294618042e+00 2.5308833813269260e+01 -6.6220570658369539e+01
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11 -2.0536178089795960e+01 -7.0922505905966320e+00 7.5061958159305702e+00
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12 -2.8507497680541416e-01 -6.5761946491161325e+00 -7.8131884119322699e+00
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13 3.1055913097859396e+00 8.1431291943766322e+00 -1.2597770427903274e+00
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14 1.6321556949530393e+01 -6.4737931388147860e+00 -6.0969371866598241e+00
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15 1.2014697273266693e+01 -4.7819939276460772e+00 1.5497663357748195e+01
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16 9.3845137052789855e+00 9.2380146356987876e+00 6.9332800900251534e+00
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17 -8.1437877303591466e-01 1.0335590376878656e+00 -2.1333543954444023e-01
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18 4.7908727278799290e-01 1.6800089017686126e+00 -5.5268872325673559e+00
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19 -2.0533806022955741e+00 -2.3525963295672678e+00 2.1320669593942387e+00
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20 1.5742933295075812e+00 6.7258742779865532e-01 3.3948202731731172e+00
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21 3.9487365123921143e+00 4.3175299645965666e+00 -1.1481914586060437e+01
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22 -6.5477065825321858e+00 -4.1918674696341007e+00 3.4304242277121499e+00
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23 2.5989700701400715e+00 -1.2566249496246629e-01 8.0514903583482873e+00
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24 -8.4094044796366130e-01 4.6838059399926504e+00 -2.5056978760993669e+00
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25 -1.3589398825660985e+00 -3.2194809423072277e+00 2.1726605118393005e-01
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26 2.1998803305297598e+00 -1.4643249976854225e+00 2.2884318249154370e+00
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27 -1.3120258888530634e-01 2.3248353691437700e+00 -7.0687277351935407e-01
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28 -7.9798149292664289e-01 -1.3623377973865247e+00 -7.5274691862757134e-02
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29 9.2918408181194923e-01 -9.6249757175724537e-01 7.8214746538211122e-01
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run_energy: 34.7710021802843
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run_stress: ! |2-
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8.2597971291479197e+01 -7.3165155099119787e+01 1.3819523382589331e+01 6.3916255789759887e+01 -3.2786246459555542e+01 -1.4139108343887937e+01
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run_forces: ! |2
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1 3.7927352066617843e+01 1.1345578955697578e+01 -1.1972223392594877e+01
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2 -2.2530151861588221e+00 -1.6730752730321111e+01 -1.3830028934174075e+01
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3 -1.2808202999545058e+01 2.6810537449420028e+01 3.2101813074628957e+01
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4 -1.1543428890097667e+01 -1.2065890478079011e+01 1.2118876491850669e+01
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5 -3.4452953998071493e+01 -3.1526645749475254e+01 -1.7061508583515799e+01
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6 5.3124061789690046e+01 -9.8153932766364225e+00 -3.3413445953998050e+01
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7 -1.5837451909202500e+01 1.5464636644079322e+01 2.9907535647605528e+00
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8 -1.2642499501331814e+01 -1.6827520447502955e+01 6.6128157110851689e+01
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9 -1.2422527130616468e+01 1.5140727744495180e+01 3.1927309477457397e+00
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10 -4.5699146984782653e+00 1.9876544474852427e+01 -5.0445553641851191e+01
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11 -2.0546856915215699e+01 -4.0805919057130202e+00 6.3990200309451364e+00
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12 1.6674386786922035e+00 -7.8898622136347321e+00 -4.6576734932525898e+00
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13 1.3787930022897750e+00 3.6786663373190747e+00 8.0453816384512500e-01
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14 1.4612585031889664e+01 8.9625154966459952e-01 -5.0334305413899969e+00
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15 8.6954127506719381e+00 -2.6866238831447746e+00 7.8777491997152982e+00
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16 1.0980388209061257e+01 6.6689588413014143e+00 5.5514416401958968e+00
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17 -1.3091803001949562e+00 1.7413786876776518e+00 -7.5121568376248682e-01
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18 -2.9253358583708966e-01 -1.0692065548636447e+00 3.5574890018854184e+00
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19 1.2218057581339843e+00 1.4528878155123350e+00 -1.4511972583726351e+00
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20 -9.2927217229689463e-01 -3.8368126064869040e-01 -2.1062917435127830e+00
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21 7.2982725828986472e-01 7.4575588184549157e-01 -2.1049033311678720e+00
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22 -1.1629872272200477e+00 -7.2090321482023068e-01 6.5350175240989561e-01
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23 4.3315996893018294e-01 -2.4852667025260865e-02 1.4514015787579764e+00
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24 2.1047126507496655e-01 -1.2182537322525984e+00 6.3301122830056489e-01
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25 3.4461102790155146e-01 8.3416579486254627e-01 -4.7213083696926589e-02
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26 -5.5508229297651801e-01 3.8408793739005220e-01 -5.8579814460363833e-01
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27 -4.0872631407944005e-02 3.4985032920658937e-01 -1.0933719986668670e-01
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28 -9.5501418324631770e-02 -2.0817696111033340e-01 -1.8145761309987267e-03
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29 1.3637404973257578e-01 -1.4167336809625597e-01 1.1115177599768543e-01
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...
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