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lammps/test-user-omp/bench_tip4p-shake/log.tip4p-shake
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LAMMPS (1 Feb 2012-ICMS)
using 1 OpenMP thread(s) per MPI task
units real
atom_style full
dimension 3
boundary p p p
read_data data.tip4p-shake
2 = max bonds/atom
1 = max angles/atom
orthogonal box = (-4.71756 -4.65918 -4.6881) to (51.9224 61.4208 61.3919)
1 by 2 by 2 MPI processor grid
23814 atoms
23814 velocities
15876 bonds
7938 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/tip4p 1 2 1 1 0.15 10.0
bond_style harmonic
angle_style harmonic
kspace_style pppm/tip4p 1.0e-4
pair_coeff 1 1 0.2106 3.166
pair_coeff * 2 0.0000 0.0000
bond_coeff 1 3000.0 0.9572
angle_coeff 1 3000.0 104.52
fix 1 all nvt temp 300.0 300.0 100.0
fix 2 all shake 0.00001 20 100 b 1 a 1
0 = # of size 2 clusters
0 = # of size 3 clusters
0 = # of size 4 clusters
7938 = # of frozen angles
neighbor 2.0 bin
neigh_modify delay 4 every 2 one 2048 page 204800
timestep 2.0
thermo_style custom step temp epair evdwl ecoul press
thermo 10
run 100
PPPM initialization ...
G vector = 0.269243
grid = 32 36 36
stencil order = 5
RMS precision = 7.54497e-05
using single precision FFTs
brick FFT buffer size/proc = 24375 10368 11700
SHAKE stats (type/ave/delta) on step 0
1 0.9572 2.37103e-06
1 104.52 0.000211495
Memory usage per processor = 22.1432 Mbytes
Step Temp E_pair E_vdwl E_coul Press
0 298.51904 -69948.486 6142.602 573226.67 558.79357
10 302.01706 -70115.057 6128.6406 573092.49 466.75161
20 297.70522 -69911.737 6177.5964 573245.19 584.58171
30 298.07232 -69925.376 6193.5066 573214.53 594.34405
40 298.29543 -69923.42 6215.3074 573192.11 603.68422
50 298.74209 -69924.214 6302.4841 573107.11 696.51956
60 298.10468 -69860.718 6338.9468 573134.9 777.88407
70 301.60224 -69982.273 6312.1282 573039.36 716.87186
80 304.00818 -70050.604 6244.6434 573026.4 650.14902
90 300.44396 -69841.087 6380.3487 573101.95 809.0131
SHAKE stats (type/ave/delta) on step 100
1 0.9572 2.59187e-06
1 104.52 0.000285911
100 300.91096 -69824.007 6410.009 573088.3 848.67659
Loop time of 13.3812 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 23814 atoms
Performance: 1.291 ns/day 18.585 hours/ns 7.473 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 11.34 | 11.56 | 11.72 | 86.36 | 1.0x
Bond | 0.0001049 | 0.0001369 | 0.0001729 | 0.00 | 1.0x
Kspace | 0.7352 | 0.8903 | 1.108 | 6.65 | 1.0x
Neigh | 0.6862 | 0.6902 | 0.6966 | 5.16 | 1.0x
Comm | 0.08059 | 0.08376 | 0.08892 | 0.63 | 1.0x
Output | 0.0005579 | 0.0006076 | 0.0006907 | 0.00 | 1.0x
Modify | 0.1502 | 0.1505 | 0.1509 | 1.13 | 1.0x
Other | | 0.01029 | | 0.08 |
FFT time (% of Kspce) = 0.151669 (17.035)
FFT Gflps 3d (1d only) = 5.81481 9.72899
Nlocal: 5953.5 ave 5983 max 5936 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 19255.2 ave 19311 max 19210 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Neighs: 2.07212e+06 ave 2.10245e+06 max 2.03966e+06 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Total # of neighbors = 8288491
Ave neighs/atom = 348.051
Ave special neighs/atom = 2
Neighbor list builds = 10
Dangerous builds = 0
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