116 lines
5.9 KiB
YAML
116 lines
5.9 KiB
YAML
---
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lammps_version: 10 Feb 2021
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date_generated: Fri Feb 26 23:08:52 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/sdk/coul/long
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kspace ewald
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pre_commands: ! |
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variable write_data_pair index ij
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post_commands: ! |
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pair_modify table 0
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kspace_style msm 1.0e-4
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kspace_modify compute no
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kspace_modify cutoff/adjust no
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kspace_modify pressure/scalar no # required for OPENMP with msm
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input_file: in.fourmol
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pair_style: lj/sdk/coul/msm 12.0
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pair_coeff: ! |
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1 1 lj9_6 0.02 2.5
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1 2 lj9_6 0.01 1.58114
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1 3 lj9_6 0.02 2.82843
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1 4 lj9_6 0.0173205 2.78388
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1 5 lj9_6 0.0173205 2.78388
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2 2 lj12_4 0.005 1.0
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2 3 lj12_4 0.01 1.78885
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2 4 lj12_4 0.005 0.5
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2 5 lj12_4 0.00866025 1.76068
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3 3 lj12_6 0.02 3.2
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3 4 lj12_6 0.0173205 3.1496
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3 5 lj12_6 0.0173205 3.1496
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4 4 lj9_6 0.015 3.1
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4 5 lj9_6 0.015 3.1
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5 5 lj9_6 0.015 3.1
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extract: ! |
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cut_coul 0
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epsilon 2
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sigma 2
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lj_type 2
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lj1 2
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lj2 2
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lj3 2
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lj4 2
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rminsq 2
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emin 2
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natoms: 29
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init_vdwl: 96.7010777193035
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init_coul: 114.131380823567
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init_stress: ! |2-
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2.1426829376142507e+02 1.9935970870819688e+02 4.3556532899783042e+02 -7.4617041112731243e+01 1.2498072317675112e+01 6.6416969390148168e+01
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init_forces: ! |2
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1 3.8063542608215468e+00 3.6504334423738648e+01 3.6401037159409938e+01
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2 1.4992151146892022e+01 9.2377702190352480e+00 -1.9271618190559614e+01
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3 -1.8467677426601131e+01 -4.5942266221609863e+01 -1.6545420873301463e+01
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4 -7.6975004537379743e-01 2.6211763246622205e-01 -9.1555681330163818e-01
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5 -6.6462333203401247e-01 3.4183285355451865e-01 1.0634710119553843e+00
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6 -7.9071623838300297e+01 8.8001381396339923e+01 9.4186714454516789e+01
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7 -2.5739700947581299e+00 -2.5636845404404848e+01 -1.6738718979066613e+02
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8 1.5351191242968069e+01 -6.1847664246555585e+00 6.1897996490299768e+01
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9 9.3500622352193403e+00 2.5923078717468426e+00 3.4665809506228129e+01
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10 5.2836346812944306e+01 -6.4993623817940417e+01 -2.0864140650657106e+01
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11 -1.1941981817161427e+00 5.6806838620997147e-01 -1.6059706049346103e+00
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12 8.6462979426977515e+00 2.5575486733515786e+00 -1.4254724573037902e+00
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13 6.7597713377193680e-01 -2.5072507027292734e-01 -2.0896855907172363e-01
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14 -1.5434867884321086e+00 5.4765691728199006e-01 -1.0190709360982171e+00
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15 2.2457149022752981e-01 7.6231383079852455e-01 -7.4802791378002120e-01
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16 4.5137436448509781e+01 -3.4326824679785211e+01 -1.0960850832863373e+02
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17 -4.5603216735484679e+01 3.5547302553074708e+01 1.0945044624615954e+02
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18 7.8962866475348659e-01 6.1010209047419028e+00 -8.9949293242143664e+00
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19 1.8465216025474303e+00 -1.3981994485691254e+00 6.2356862136343540e+00
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20 -3.1301464467065840e+00 -4.5668942393937551e+00 4.7513169757960743e+00
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21 -5.4923417469448443e+00 -3.4240832149548610e+00 1.3905788294176691e+01
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22 -9.6175556315898270e+00 -3.5754447437407517e+00 -1.1359707265562463e+01
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23 1.4601433021152683e+01 7.5510862537714685e+00 -1.9622587349076601e+00
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24 2.1174248608993951e+00 -1.1529396975990092e+01 6.2428047675090070e+00
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25 -1.2368746021917493e+01 -1.0508894001262312e+00 -9.4260176983159720e+00
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26 9.6324509756944359e+00 1.2393700293560874e+01 2.5399816777873512e+00
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27 2.9037104384113634e+00 -1.2180625028459321e+01 5.0275817117954995e+00
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28 -1.4250304655397576e+01 3.0300324399816163e+00 -8.8153806706582216e+00
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29 1.1836082667745567e+01 9.0621100202489338e+00 3.7896043026981410e+00
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run_vdwl: 96.417135798345
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run_coul: 114.088538843245
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run_stress: ! |2-
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2.1450745266430917e+02 1.9939196325836133e+02 4.3286812098542731e+02 -7.4141060775112749e+01 1.2618785660759315e+01 6.6376039818113469e+01
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run_forces: ! |2
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1 3.8828871311104876e+00 3.6463725767704510e+01 3.6257896912351882e+01
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2 1.4924546190916049e+01 9.2090399694789280e+00 -1.9143537921544581e+01
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3 -1.8493623285610447e+01 -4.5867021233508012e+01 -1.6527038965887563e+01
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4 -7.6479647480287960e-01 2.6024357876344628e-01 -9.1474924867293816e-01
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5 -6.6328793235900707e-01 3.4283715795991820e-01 1.0602029782853455e+00
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6 -7.8530531563194515e+01 8.7386729823446302e+01 9.2721533421840036e+01
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7 -2.5666474231821828e+00 -2.5403375999561160e+01 -1.6541907652213715e+02
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8 1.4798246231556492e+01 -5.7154817247779999e+00 6.1603071270883099e+01
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9 9.3180365325957464e+00 2.5127851969336237e+00 3.4497875337797424e+01
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10 5.2897821112305849e+01 -6.5033051770344969e+01 -2.0907304154983144e+01
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11 -1.1915478672936513e+00 5.7622541123231685e-01 -1.5927961335922629e+00
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12 8.6407536264459655e+00 2.5524462960902867e+00 -1.4323860402401392e+00
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13 6.7150802501939044e-01 -2.4853514347890460e-01 -2.0921312545040957e-01
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14 -1.5409719119227185e+00 5.4690853150351615e-01 -1.0090960647608160e+00
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15 2.2421432151789944e-01 7.6181422901609708e-01 -7.4885523915406216e-01
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16 4.4986872874785490e+01 -3.4277777689597990e+01 -1.0929296446675518e+02
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17 -4.5463398792908464e+01 3.5518777454122514e+01 1.0911844498205159e+02
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18 7.4222786513355365e-01 6.0551897779435926e+00 -8.9521239394424530e+00
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19 1.8833047723317178e+00 -1.3700710459032031e+00 6.2495414808278991e+00
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20 -3.1187344786430065e+00 -4.5482196225404286e+00 4.6959057124516539e+00
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21 -5.5843392283067583e+00 -3.4731095231697524e+00 1.4032433407295938e+01
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22 -9.6897849337390980e+00 -3.5975878922596269e+00 -1.1444642856294776e+01
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23 1.4766131366554932e+01 7.6207126802449272e+00 -2.0042161572542052e+00
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24 2.3118471086551904e+00 -1.1909120754150765e+01 6.5280171729310599e+00
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25 -1.2764216202301073e+01 -1.0116260787608502e+00 -9.7604700435993266e+00
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26 9.8350457437265444e+00 1.2736285875229832e+01 2.5921787306063373e+00
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27 2.9897355288214653e+00 -1.2306381964437204e+01 5.0793326161587435e+00
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28 -1.4392398538427003e+01 3.0820636140076432e+00 -8.8993523228056315e+00
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29 1.1891100201213998e+01 9.1355750788134333e+00 3.8213891790935688e+00
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...
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