forked from lijiext/lammps
107 lines
2.8 KiB
Groff
107 lines
2.8 KiB
Groff
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LAMMPS (29 Jun 2012)
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# SPC/E water box benchmark
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units real
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atom_style full
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read_data data.spce
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2 = max bonds/atom
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1 = max angles/atom
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orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
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2 by 2 by 1 MPI processor grid
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4500 atoms
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3000 bonds
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1500 angles
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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replicate 2 4 1
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orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736)
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1 by 4 by 1 MPI processor grid
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36000 atoms
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24000 bonds
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12000 angles
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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pair_style lj/cut/coul/long 9.8 9.8
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kspace_style pppm 1.0e-4
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pair_coeff 1 1 0.15535 3.166
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pair_coeff * 2 0.0000 0.0000
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bond_style harmonic
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angle_style harmonic
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dihedral_style none
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improper_style none
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bond_coeff 1 1000.00 1.000
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angle_coeff 1 100.0 109.47
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special_bonds lj/coul 0.0 0.0 0.5
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2 = max # of 1-2 neighbors
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1 = max # of 1-3 neighbors
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1 = max # of 1-4 neighbors
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2 = max # of special neighbors
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neighbor 2.0 bin
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neigh_modify every 1 delay 10 check yes
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fix 1 all shake 0.0001 20 0 b 1 a 1
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0 = # of size 2 clusters
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0 = # of size 3 clusters
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0 = # of size 4 clusters
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12000 = # of frozen angles
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fix 2 all nvt temp 300.0 300.0 100.0
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velocity all create 300 432567 dist uniform
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timestep 2.0
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thermo_style one
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thermo 50
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run 100
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PPPM initialization ...
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G vector (1/distance) = 0.268811
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grid = 36 64 24
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stencil order = 5
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estimated absolute RMS force accuracy = 0.0234088
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estimated relative force accuracy = 7.0495e-05
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using double precision FFTs
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brick FFT buffer size/proc = 27993 13824 11997
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Memory usage per processor = 32.8945 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 300 -133281.51 0 -111820.57 -911.71286
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50 256.42601 -138687.16 0 -120343.35 -931.69582
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100 265.62923 -137828.91 0 -118826.74 -345.32242
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Loop time of 9.11845 on 4 procs for 100 steps with 36000 atoms
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Pair time (%) = 6.24637 (68.5026)
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Bond time (%) = 0.000142336 (0.00156097)
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Kspce time (%) = 1.64891 (18.0832)
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Neigh time (%) = 0.828169 (9.08235)
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Comm time (%) = 0.158835 (1.74191)
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Outpt time (%) = 0.00013268 (0.00145507)
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Other time (%) = 0.235892 (2.58697)
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FFT time (% of Kspce) = 0.253972 (15.4024)
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FFT Gflps 3d (1d only) = 4.75531 10.9225
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Nlocal: 9000 ave 9004 max 8992 min
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Histogram: 1 0 0 0 0 0 0 1 0 2
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Nghost: 24129.2 ave 24154 max 24097 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 3.11559e+06 ave 3.11731e+06 max 3.11379e+06 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Total # of neighbors = 12462366
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Ave neighs/atom = 346.177
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Ave special neighs/atom = 2
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Neighbor list builds = 9
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Dangerous builds = 8
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