100 lines
5.5 KiB
YAML
100 lines
5.5 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:50 2021
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epsilon: 5e-14
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prerequisites: ! |
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atom full
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pair lj/expand/coul/long
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kspace ewald
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pre_commands: ! ""
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post_commands: ! |
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pair_modify mix arithmetic
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pair_modify table 0
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kspace_style ewald 1.0e-6
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kspace_modify gewald 0.3
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kspace_modify compute no
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input_file: in.fourmol
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pair_style: lj/expand/coul/long 8.0
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pair_coeff: ! |
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1 1 0.02 2.0 0.2
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2 2 0.005 0.9 0.05
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2 4 0.005 0.5 0.0
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3 3 0.02 3.0 0.1
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4 4 0.015 2.8 0.2
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5 5 0.015 3.0 0.1
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extract: ! |
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epsilon 2
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sigma 2
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delta 2
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cut_coul 0
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natoms: 29
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init_vdwl: 869.656344368552
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init_coul: 225.821815126925
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init_stress: ! |2-
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2.5921580595929599e+03 2.4223089648929408e+03 6.9507399765892142e+03 -7.6459626076358222e+02 -1.7918244275053834e+02 1.1183600453689403e+03
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init_forces: ! |2
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1 -4.7163194993221921e+01 2.2834247667596466e+02 3.4399687026134501e+02
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2 1.7562443841600245e+02 1.4182973479795353e+02 -2.0831292146068489e+02
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3 -1.2508615422916209e+02 -3.6798478249421532e+02 -1.3720477917795262e+02
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4 -3.9145743460634925e+00 1.0488894945820071e+00 -2.9680205263326322e+00
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5 -1.8403216196557828e+00 -1.4631790175600645e+00 6.0818528534738743e+00
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6 -9.2216725524164417e+02 1.2287745546964902e+03 2.2653003222879815e+03
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7 1.0275707795039158e+02 -5.6390694232542774e+02 -2.8553236422687523e+03
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8 1.6813921559524184e+02 -1.4215967591199117e+02 3.8455917372053079e+02
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9 9.1633373141575092e+01 9.1135118977716260e+01 3.9972970456422297e+02
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10 5.5213457206939290e+02 -6.1976136814234292e+02 -1.8860732888734617e+02
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11 -2.0653675404799192e+00 -1.9067213274695838e+00 -5.3629740928473808e+00
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12 1.0622339756587413e+01 3.7670290663605148e+00 -1.8951373230563124e+00
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13 3.7979473912697639e+00 -1.5435840347766145e+00 -2.4862388019885942e-01
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14 -2.6935751635250607e+00 6.8698447653665595e-01 -4.3199669038668977e+00
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15 2.5305893336076402e-01 3.8734449064195666e+00 4.3728299263740644e-01
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16 7.2257309643596500e+02 -5.0816302107737170e+02 -1.9004596846603879e+03
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17 -7.2145162953831516e+02 5.0721299277434184e+02 1.9029446585766536e+03
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18 3.5593705560721056e-01 4.7720713300386546e+00 -7.8585034601445987e+00
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19 1.9901810484621900e+00 -7.2114077843799396e-01 5.5216952988893828e+00
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20 -2.9133092098729327e+00 -3.9873677744238525e+00 4.1253495034041823e+00
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21 -1.0687319925822113e+02 -1.1890793959935895e+02 3.3030668807680365e+02
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22 -1.6028118341131955e+02 -3.9850733869417056e+01 -2.4839117366825639e+02
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23 2.6673946632604520e+02 1.5917281492245272e+02 -8.1412460602247450e+01
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24 5.1622158551485391e+01 -3.1012002813557126e+02 1.6256339625935138e+02
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25 -2.1901544438381163e+02 3.2814417155094908e+01 -1.8327904773796419e+02
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26 1.6682970445882268e+02 2.7704983777814613e+02 2.0098819799158946e+01
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27 7.8770042564417935e+01 -3.3142512544733739e+02 1.3455926026230580e+02
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28 -2.6908794572326946e+02 1.1327040559793579e+02 -1.8145185065043862e+02
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29 1.9071054496393484e+02 2.1815083728566805e+02 4.6871040843718049e+01
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run_vdwl: 803.912465809843
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run_coul: 225.97330421207
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run_stress: ! |2-
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2.5084553180562311e+03 2.3461212422412018e+03 6.1654627283929622e+03 -7.3514733668882184e+02 -9.9027297179894418e+01 9.7331742020710783e+02
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run_forces: ! |2
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1 -4.2201967439243404e+01 2.2703250983095930e+02 3.3273392051993801e+02
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2 1.6847858989992068e+02 1.3606134489060020e+02 -1.9941085059706748e+02
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3 -1.2321340716608640e+02 -3.6062056365855199e+02 -1.3466646666846512e+02
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4 -3.9006885040278334e+00 1.0481957806883793e+00 -2.9623264745545179e+00
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5 -1.8354593716717451e+00 -1.4475994382320179e+00 6.0631539744943916e+00
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6 -8.9032783101510438e+02 1.1299289305885302e+03 1.8321300119293321e+03
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7 9.0158583771343928e+01 -4.7901213040148201e+02 -2.4015892760304437e+03
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8 1.6365573761456858e+02 -1.3684972283305612e+02 3.7667492961072566e+02
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9 8.8106365647529614e+01 8.7126560608788935e+01 3.8395970200706773e+02
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10 5.4114622567987544e+02 -6.0733095378797589e+02 -1.8582514393146081e+02
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11 -2.0714190719805106e+00 -1.8800125951531275e+00 -5.3424054856455951e+00
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12 1.0617704304256534e+01 3.7630397867420831e+00 -1.9585654176594229e+00
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13 3.7741407109328673e+00 -1.5246123952739465e+00 -2.5130664051917095e-01
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14 -2.6822843452260079e+00 6.7873523557851312e-01 -4.2603414485281519e+00
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15 2.4508135158868269e-01 3.8809577686630301e+00 4.4310022459047804e-01
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16 6.3905092328769251e+02 -4.5086948970379478e+02 -1.6791697715704149e+03
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17 -6.3783959481118188e+02 4.4979249499725233e+02 1.6817610545006303e+03
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18 3.0272221992801335e-01 4.7379289334210108e+00 -7.8034274548610547e+00
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19 2.0244748324560748e+00 -7.0657644704839884e-01 5.5357060633722295e+00
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20 -2.8988797307031717e+00 -3.9684014416767193e+00 4.0691984896498097e+00
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21 -1.0341263011500889e+02 -1.1423840259028262e+02 3.1936020959257451e+02
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22 -1.5542365386429265e+02 -3.8890274379954505e+01 -2.4024326622976275e+02
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23 2.5841715588364093e+02 1.5354615473405551e+02 -7.8607988144712394e+01
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24 5.3896922949324541e+01 -3.0322949753557248e+02 1.6130632854075756e+02
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25 -2.1735274042268719e+02 3.2245936055411342e+01 -1.8200420417168144e+02
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26 1.6288955880558305e+02 2.7072960985993097e+02 2.0080123841076546e+01
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27 7.5273518297032268e+01 -3.2045428876396397e+02 1.2880796789211973e+02
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28 -2.5930439369097223e+02 1.0912216273757431e+02 -1.7454256996133410e+02
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29 1.8442724429251268e+02 2.1132796416382220e+02 4.5712503040781087e+01
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...
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