94 lines
5.3 KiB
YAML
94 lines
5.3 KiB
YAML
---
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lammps_version: 17 Feb 2022
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date_generated: Fri Mar 18 22:18:02 2022
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epsilon: 5.0e-12
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skip_tests:
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prerequisites: ! |
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atom full
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dihedral charmmfsw
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pre_commands: ! ""
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post_commands: ! |
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special_bonds charmm
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pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
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pair_coeff * * 0.1 3.0
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input_file: in.fourmol
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dihedral_style: charmmfsw
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dihedral_coeff: ! |
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1 75.0 2 160 0.5
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2 45.0 4 120 1.0
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3 56.0 0 110 0.0
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4 23.0 1 180 0.5
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5 19.0 3 90 1.0
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extract: ! |
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k 1
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n 1
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d 1
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natoms: 29
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init_energy: 1317.959844120986
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init_stress: ! |2-
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1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
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init_forces: ! |2
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1 -8.9693997732828734e+00 -4.2090832180473811e+01 1.3129896410266406e+02
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2 3.2939174268614089e+01 1.3776993828220547e+01 6.6047608190284564e+00
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3 5.5339891213774308e+01 1.1132435962327280e+02 -3.9478906486222957e+02
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4 -1.1853376295969241e+02 -2.8731355857128989e+01 1.2940461683448865e+02
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5 -1.1704542931552981e+01 5.1612910145764337e+00 1.1531982356444204e-01
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6 1.0315985347478912e+02 2.7858195004320272e+01 1.1495266502109652e+02
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7 -8.8909058225650583e+01 -2.3837347272152069e+01 3.9392213448182849e+00
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8 -5.5853617515784052e+01 1.3539223737174332e+01 -6.3713599961688189e+01
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9 -1.0311156651288640e+02 -3.6164116725708757e+00 3.5075828453521936e+01
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10 -4.3826637468354527e+01 -1.5710289244173734e+02 1.3864307003008477e+02
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11 -2.1622582834796196e+02 -3.3219826841101195e+02 1.4556774326995796e+02
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12 7.1412702974492348e+01 -4.9974052650356612e+01 1.0723258124306223e+01
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13 1.2983841333488790e+01 3.6226253549259608e+00 -1.7369216643277348e+01
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14 2.1111361658245866e+02 4.1312473179030422e+02 -1.8177665169218727e+02
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15 6.6205967662062449e+01 7.9562081373822039e+01 -9.6816806108613221e+01
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16 7.8024062158787302e+01 3.4094331075850761e+01 5.9763314082458487e+00
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17 1.7445214070241107e+01 -6.4435014330300476e+01 2.9813113022057500e+01
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18 2.0800160412943211e-01 2.2891124106778022e+00 3.4660835897877700e+00
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19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
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20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
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21 -1.3905969243613909e+00 9.2263911023596146e-01 2.4245678407761346e+00
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22 1.3613731081665018e-01 8.4084293030416840e-02 -8.1025131035386821e-01
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23 4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
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24 7.1694861345295280e-01 -2.3511767137443013e-01 8.0781359710835909e-01
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25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
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26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
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27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
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28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02
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29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02
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run_energy: 1317.131427833181
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run_stress: ! |2-
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1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01
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run_forces: ! |2
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1 -8.5717926119025947e+00 -4.3091412260618227e+01 1.3316006725249042e+02
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2 3.1997674214676874e+01 1.3654655784189870e+01 6.2828676384712061e+00
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3 5.5770382737530170e+01 1.1281783434187146e+02 -3.9721453377879095e+02
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4 -1.1789680795379847e+02 -2.8447706749956993e+01 1.2952665428714013e+02
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5 -1.1819996113850017e+01 5.0146666822935302e+00 3.2281792318776925e-02
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6 1.0058447730534851e+02 2.4972369765865452e+01 1.1633752546321533e+02
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7 -8.8848296871465919e+01 -2.4542246520962529e+01 4.1058609991775068e+00
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8 -5.2109635323526945e+01 1.7483153474801384e+01 -6.4894524111023628e+01
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9 -1.0299581329057062e+02 -3.0071901661917311e+00 3.4614355229661122e+01
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10 -4.6248656852080643e+01 -1.5989736943052526e+02 1.3946110129960286e+02
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11 -2.0744046131487352e+02 -3.1349391104875059e+02 1.3657355191843646e+02
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12 7.1878446763226236e+01 -5.0535379590486308e+01 1.0860480569904183e+01
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13 1.2656630660306188e+01 3.5801817290072018e+00 -1.6968929416398453e+01
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14 2.0156828471782353e+02 3.9593474256507108e+02 -1.7304498843642651e+02
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15 6.6938931982383480e+01 7.9950072669406069e+01 -9.7082424123877473e+01
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16 7.9480812177410172e+01 3.5274424529763422e+01 6.1163506563185468e+00
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17 1.6544041468715115e+01 -6.5589692620159624e+01 2.9781616838343403e+01
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18 2.1267286099045599e-01 2.2942619216574771e+00 3.4659719272782654e+00
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19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
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20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
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21 -1.3889998509458839e+00 9.1890355468961316e-01 2.4229472564481020e+00
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22 1.3595436261854707e-01 8.5481963099478642e-02 -8.0999717836214991e-01
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23 4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
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24 7.1594583142507817e-01 -2.3421203522820028e-01 8.0152300676926436e-01
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25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
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26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
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27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
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28 3.0447869914249726e-01 4.5993592160623709e-02 8.8399467006803928e-02
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29 1.1288622579925440e+00 4.1709427848592429e-01 6.1770301585805341e-02
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...
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