mirror of https://github.com/lammps/lammps.git
96 lines
3.2 KiB
Groff
96 lines
3.2 KiB
Groff
LAMMPS (1 Oct 2006)
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# Rhodopsin model
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units real
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neigh_modify delay 5 every 1
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atom_style full
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bond_style harmonic
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angle_style charmm
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dihedral_style charmm
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improper_style harmonic
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pair_style lj/charmm/coul/long 8.0 10.0
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pair_modify mix arithmetic
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kspace_style pppm 1e-4
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read_data data.rhodo
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4 = max bonds/atom
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8 = max angles/atom
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18 = max dihedrals/atom
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2 = max impropers/atom
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1 by 1 by 1 processor grid
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32000 atoms
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32000 velocities
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27723 bonds
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40467 angles
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56829 dihedrals
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1034 impropers
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4 = max # of 1-2 neighbors
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12 = max # of 1-3 neighbors
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24 = max # of 1-4 neighbors
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26 = max # of special neighbors
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fix 1 all shake 0.0001 5 0 m 1.0 a 232
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1617 = # of size 2 clusters
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3633 = # of size 3 clusters
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747 = # of size 4 clusters
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4233 = # of frozen angles
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fix 2 all npt 300.0 300.0 100.0 aniso NULL NULL NULL NULL 0.0 0.0 1000.0
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special_bonds charmm
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thermo 50
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thermo_style multi
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timestep 2.0
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run 100
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PPPM initialization ...
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G vector = 0.245875
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grid = 24 32 30
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RMS precision = 8.76365e-05
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brick FFT buffer size/proc = 37555 23040 11655
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Memory usage per processor = 134.397 Mbytes
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---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
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TotEng = -25355.8070 KinEng = 21444.8287 Temp = 299.0420
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PotEng = -46800.6357 E_bond = 2537.9940 E_angle = 10921.3742
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E_dihed = 5211.7865 E_impro = 213.5116 E_vdwl = -2307.8634
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E_coul = 203819.9996 E_long = -267197.4382 Press = -142.0854
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Volume = 307995.0335
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---------------- Step 50 ----- CPU = 158.6744 (sec) ----------------
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TotEng = -25330.0515 KinEng = 21500.8719 Temp = 299.8235
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PotEng = -46830.9234 E_bond = 2471.7510 E_angle = 10836.5171
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E_dihed = 5239.6981 E_impro = 227.1295 E_vdwl = -1992.9813
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E_coul = 203591.2432 E_long = -267204.2808 Press = 238.5401
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Volume = 308031.8248
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---------------- Step 100 ----- CPU = 322.3292 (sec) ----------------
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TotEng = -25291.9828 KinEng = 21589.3087 Temp = 301.0567
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PotEng = -46881.2915 E_bond = 2568.0314 E_angle = 10781.6607
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E_dihed = 5198.3574 E_impro = 216.6809 E_vdwl = -1898.4756
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E_coul = 203451.1288 E_long = -267198.6749 Press = 10.7061
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Volume = 308134.7569
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Loop time of 322.329 on 1 procs for 100 steps with 32000 atoms
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Pair time (%) = 239.178 (74.203)
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Bond time (%) = 7.33387 (2.27527)
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Kspce time (%) = 19.0626 (5.914)
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Neigh time (%) = 49.7111 (15.4224)
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Comm time (%) = 0.930179 (0.28858)
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Outpt time (%) = 0.003927 (0.00121832)
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Other time (%) = 6.10957 (1.89544)
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FFT time (% of Kspce) = 4.06694 (21.3347)
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FFT Gflps 3d 1d-only = 0.113814 0.261395
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Nlocal: 32000 ave 32000 max 32000 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 47962 ave 47962 max 47962 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.2028e+07 ave 1.2028e+07 max 1.2028e+07 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 12027974
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Ave neighs/atom = 375.874
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Ave special neighs/atom = 7.43187
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Neighbor list builds = 11
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Dangerous builds = 0
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