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lammps/test-user-omp/bench_ewald/log.spce.4
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LAMMPS (2 Mar 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
# 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 18.0
kspace_style ewald 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 2.5 bin
neigh_modify every 1 delay 10 check yes one 10000
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
run 100
Ewald initialization ...
G vector (1/distnace) = 0.139285
estimated absolute RMS force accuracy = 0.0332064
estimated relative force accuracy = 0.0001
KSpace vectors: actual max1d max3d = 1852 15 14895
Memory usage per processor = 115.225 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -133538.78 0 -112077.84 -1011.8214
10 225.03379 -137764.56 0 -121666.44 -2851.4264
20 226.74169 -137660.32 0 -121440.02 -2751.8271
30 236.66155 -138111.34 0 -121181.41 -1811.2831
40 246.33455 -138522.65 0 -120900.75 -1251.2478
50 256.43346 -138948.53 0 -120604.19 -1031.7078
60 255.25835 -138562.47 0 -120302.19 -625.50864
70 259.78152 -138581.44 0 -119997.59 -582.71844
80 263.61517 -138549.77 0 -119691.67 -512.66694
90 263.83722 -138258.31 0 -119384.33 -444.9219
100 265.59126 -138080.13 0 -119080.68 -435.13406
Loop time of 66.3557 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 36000 atoms
Performance: 0.260 ns/day 92.161 hours/ns 1.507 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 41.379 | 42.307 | 43.199 | 63.76 | 1.0x
Bond | 0.00018096 | 0.00020236 | 0.00022078 | 0.00 | 1.0x
Kspace | 18.432 | 19.261 | 20.162 | 29.03 | 1.0x
Neigh | 3.9932 | 4.1039 | 4.2136 | 6.18 | 1.0x
Comm | 0.19133 | 0.36598 | 0.53146 | 0.55 | 1.0x
Output | 0.00077677 | 0.00085443 | 0.00096583 | 0.00 | 1.0x
Modify | 0.27288 | 0.27302 | 0.27319 | 0.41 | 1.0x
Other | | 0.04437 | | 0.07 |
Nlocal: 9000 ave 9005 max 8993 min
Histogram: 1 0 0 0 0 1 0 1 0 1
Nghost: 57003.8 ave 57036 max 56960 min
Histogram: 1 0 0 1 0 0 0 0 0 2
Neighs: 1.63472e+07 ave 1.64744e+07 max 1.62268e+07 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Total # of neighbors = 65388682
Ave neighs/atom = 1816.35
Ave special neighs/atom = 2
Neighbor list builds = 7
Dangerous builds = 0
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