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lammps/bench-accel/bench_spce/log.spce.4
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LAMMPS (21 Jun 2012-ICMS)
# 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 12.0 12.0
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 2 delay 4 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 10
thermo_modify format 2 "%10.5f" format 3 "%10.2f" format 4 "%10.5f" format 5 "%10.2f" format 6 "%10.4f"
run 50 pre yes post no
PPPM initialization ...
G vector (1/distance) = 0.217855
grid = 30 50 18
stencil order = 5
estimated absolute RMS force accuracy = 0.0234978
estimated relative force accuracy = 7.0763e-05
using single precision FFTs
brick FFT buffer size/proc = 15750 7500 10500
Memory usage per processor = 43.7101 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300.00000 -133539.02 0.00000 -112078.08 -1012.4235
10 225.02893 -137759.94 0.00000 -121662.16 -2847.5893
20 226.73905 -137661.89 0.00000 -121441.79 -2753.4961
30 236.67585 -138104.91 0.00000 -121173.95 -1805.4539
40 246.34155 -138516.53 0.00000 -120894.13 -1246.7206
50 256.49859 -138945.48 0.00000 -120596.48 -1027.3002
Loop time of 7.64597 on 4 procs for 50 steps with 36000 atoms
thermo_modify format 6 "%10.2f"
run 50 pre yes post yes
PPPM initialization ...
G vector (1/distance) = 0.217855
grid = 30 50 18
stencil order = 5
estimated absolute RMS force accuracy = 0.0234978
estimated relative force accuracy = 7.0763e-05
using single precision FFTs
brick FFT buffer size/proc = 15750 7500 10500
Memory usage per processor = 44.0916 Mbytes
Step Temp E_pair E_mol TotEng Press
50 256.49859 -138945.48 0.00000 -120596.48 -1029.47
60 255.31327 -138562.63 0.00000 -120298.42 -625.98
70 259.81043 -138578.58 0.00000 -119992.66 -581.66
80 263.64951 -138551.03 0.00000 -119690.48 -513.44
90 263.84791 -138261.76 0.00000 -119387.01 -450.45
100 265.69726 -138086.63 0.00000 -119079.59 -439.67
Loop time of 7.9912 on 4 procs for 50 steps with 36000 atoms
Pair time (%) = 6.32891 (79.1984)
Bond time (%) = 7.74264e-05 (0.000968896)
Kspace time (%) = 0.648827 (8.11927)
Neigh time (%) = 0.83931 (10.5029)
Comm time (%) = 0.0503466 (0.630026)
Output time (%) = 0.000329494 (0.00412322)
Modify time (%) = 0.113225 (1.41687)
Other time (%) = 0.0101802 (0.127392)
FFT time (% of Kspce) = 0.0600934 (9.26186)
FFT Gflps 3d (1d only) = 4.58448 7.19814
Nlocal: 9000 ave 9011 max 8992 min
Histogram: 1 0 1 0 1 0 0 0 0 1
Nghost: 31114.2 ave 31172 max 31050 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 5.20389e+06 ave 5.20681e+06 max 5.20168e+06 min
Histogram: 1 1 0 0 0 1 0 0 0 1
Total # of neighbors = 20815550
Ave neighs/atom = 578.21
Ave special neighs/atom = 2
Neighbor list builds = 5
Dangerous builds = 0
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