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lammps/bench/POTENTIALS/log.26Jun12.spce.1
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log.26Jun12.spce.1
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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)
1 by 1 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 1 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 = 91977 55296 35604
Memory usage per processor = 102.176 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 -345.32241
Loop time of 31.5847 on 1 procs for 100 steps with 36000 atoms
Pair time (%) = 23.6339 (74.827)
Bond time (%) = 0.000171185 (0.000541985)
Kspce time (%) = 4.19505 (13.2819)
Neigh time (%) = 3.13994 (9.94134)
Comm time (%) = 0.0808184 (0.255878)
Outpt time (%) = 0.000238895 (0.000756364)
Other time (%) = 0.534611 (1.69263)
FFT time (% of Kspce) = 0.933042 (22.2415)
FFT Gflps 3d (1d only) = 1.29439 2.74331
Nlocal: 36000 ave 36000 max 36000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 56916 ave 56916 max 56916 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 1.24624e+07 ave 1.24624e+07 max 1.24624e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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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