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lammps/bench/POTENTIALS/log.26Jun12.spce.4
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LAMMPS (29 Jun 2012)
# SPC/E water box benchmark
units real
atom_style full
read_data data.spce
2 = max bonds/atom
1 = max angles/atom
orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736)
2 by 2 by 1 MPI processor grid
4500 atoms
3000 bonds
1500 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
replicate 2 4 1
orthogonal box = (0.02645 0.02645 0.02641) to (71.0392 142.052 35.4736)
1 by 4 by 1 MPI processor grid
36000 atoms
24000 bonds
12000 angles
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
pair_style lj/cut/coul/long 9.8 9.8
kspace_style pppm 1.0e-4
pair_coeff 1 1 0.15535 3.166
pair_coeff * 2 0.0000 0.0000
bond_style harmonic
angle_style harmonic
dihedral_style none
improper_style none
bond_coeff 1 1000.00 1.000
angle_coeff 1 100.0 109.47
special_bonds lj/coul 0.0 0.0 0.5
2 = max # of 1-2 neighbors
1 = max # of 1-3 neighbors
1 = max # of 1-4 neighbors
2 = max # of special neighbors
neighbor 2.0 bin
neigh_modify every 1 delay 10 check yes
fix 1 all shake 0.0001 20 0 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
12000 = # of frozen angles
fix 2 all nvt temp 300.0 300.0 100.0
velocity all create 300 432567 dist uniform
timestep 2.0
thermo_style one
thermo 50
run 100
PPPM initialization ...
G vector (1/distance) = 0.268811
grid = 36 64 24
stencil order = 5
estimated absolute RMS force accuracy = 0.0234088
estimated relative force accuracy = 7.0495e-05
using double precision FFTs
brick FFT buffer size/proc = 27993 13824 11997
Memory usage per processor = 32.8945 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -133281.51 0 -111820.57 -911.71286
50 256.42601 -138687.16 0 -120343.35 -931.69582
100 265.62923 -137828.91 0 -118826.74 -345.32242
Loop time of 9.11845 on 4 procs for 100 steps with 36000 atoms
Pair time (%) = 6.24637 (68.5026)
Bond time (%) = 0.000142336 (0.00156097)
Kspce time (%) = 1.64891 (18.0832)
Neigh time (%) = 0.828169 (9.08235)
Comm time (%) = 0.158835 (1.74191)
Outpt time (%) = 0.00013268 (0.00145507)
Other time (%) = 0.235892 (2.58697)
FFT time (% of Kspce) = 0.253972 (15.4024)
FFT Gflps 3d (1d only) = 4.75531 10.9225
Nlocal: 9000 ave 9004 max 8992 min
Histogram: 1 0 0 0 0 0 0 1 0 2
Nghost: 24129.2 ave 24154 max 24097 min
Histogram: 1 0 1 0 0 0 0 0 0 2
Neighs: 3.11559e+06 ave 3.11731e+06 max 3.11379e+06 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Total # of neighbors = 12462366
Ave neighs/atom = 346.177
Ave special neighs/atom = 2
Neighbor list builds = 9
Dangerous builds = 8
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