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lammps/bench-accel/bench_ewald/log.spce.1
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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)
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 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 = 402.201 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 -625.50863
70 259.78152 -138581.44 0 -119997.59 -582.71731
80 263.61517 -138549.77 0 -119691.67 -512.66693
90 263.83722 -138258.31 0 -119384.33 -444.92187
100 265.59126 -138080.13 0 -119080.68 -435.1341
Loop time of 254.912 on 1 procs (1 MPI x 1 OpenMP) for 100 steps with 36000 atoms
Performance: 0.068 ns/day 354.045 hours/ns 0.392 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 163.99 | 163.99 | 163.99 | 64.33 | 1.0x
Bond | 0.00020146 | 0.00020146 | 0.00020146 | 0.00 | 1.0x
Kspace | 74.364 | 74.364 | 74.364 | 29.17 | 1.0x
Neigh | 15.716 | 15.716 | 15.716 | 6.17 | 1.0x
Comm | 0.1553 | 0.1553 | 0.1553 | 0.06 | 1.0x
Output | 0.0015328 | 0.0015328 | 0.0015328 | 0.00 | 1.0x
Modify | 0.59964 | 0.59964 | 0.59964 | 0.24 | 1.0x
Other | | 0.08116 | | 0.03 |
Nlocal: 36000 ave 36000 max 36000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost: 121771 ave 121771 max 121771 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs: 6.53887e+07 ave 6.53887e+07 max 6.53887e+07 min
Histogram: 1 0 0 0 0 0 0 0 0 0
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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