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lammps/test-user-omp/bench_tip4p-rigid/log.rigid-tip4p.4
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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.rigid-tip4p
orthogonal box = (-4.72 -4.72 -4.72) to (51.92 61.36 61.36)
1 by 2 by 2 MPI processor grid
31752 atoms
31752 velocities
0 = max # of 1-2 neighbors
0 = max # of 1-3 neighbors
0 = max # of 1-4 neighbors
1 = max # of special neighbors
pair_style lj/cut/coul/long 10.0
kspace_style pppm 1.0e-4
pair_coeff 1 1 0.2106 3.166
pair_coeff * 2 0.0000 0.0000
pair_coeff * 3 0.0000 0.0000
fix 1 all rigid/nvt molecule temp 300.0 300.0 100.0
7938 rigid bodies with 31752 atoms
neighbor 2.0 bin
neigh_modify exclude type 1 2
neigh_modify exclude type 1 3
neigh_modify exclude molecule all
neigh_modify delay 4 every 2 one 2048 page 204800
timestep 0.5
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 = 6.53414e-05
using single precision FFTs
brick FFT buffer size/proc = 24375 10368 11700
Memory usage per processor = 25.7475 Mbytes
Step Temp E_pair E_vdwl E_coul Press
0 297.44292 -713096.06 5414.0563 -69171.292 2044.438
10 298.06529 -713124.33 5422.4465 -69211.734 545.23069
20 298.48841 -713141.53 5430.9882 -69242.334 540.0494
30 297.98075 -713113.49 5441.1685 -69230.086 554.63888
40 297.38687 -713080.64 5451.8108 -69212.552 573.13604
50 296.96659 -713053.96 5461.9518 -69195.973 596.52239
60 296.62041 -713029.78 5472.7812 -69176.833 627.65204
70 297.40253 -713058.94 5484.5294 -69209.495 639.38109
80 299.23079 -713136.65 5496.3045 -69294.461 622.95584
90 300.31354 -713178.27 5504.3705 -69345.323 615.28114
100 300.15065 -713161.34 5501.8453 -69328.604 619.77205
Loop time of 8.35576 on 4 procs (4 MPI x 1 OpenMP) for 100 steps with 31752 atoms
Performance: 0.517 ns/day 46.421 hours/ns 11.968 timesteps/s
Section | min time | avg time | max time |%total | #Thr
--------------------------------------------------------------
Pair | 5.521 | 5.747 | 6.236 | 68.78 | 1.0x
Bond | 8.488e-05 | 9.358e-05 | 0.0001037 | 0.00 | 1.0x
Kspace | 0.733 | 1.244 | 1.489 | 14.89 | 1.0x
Neigh | 0.4782 | 0.5023 | 0.539 | 6.01 | 1.0x
Comm | 0.09226 | 0.1306 | 0.1478 | 1.56 | 1.0x
Output | 0.0008161 | 0.002202 | 0.003193 | 0.03 | 1.0x
Modify | 0.6655 | 0.6871 | 0.7321 | 8.22 | 1.0x
Other | | 0.04233 | | 0.51 |
FFT time (% of Kspce) = 0.156364 (12.5667)
FFT Gflps 3d (1d only) = 5.64019 9.40758
Nlocal: 7938 ave 8004 max 7862 min
Histogram: 1 0 0 0 1 0 0 1 0 1
Nghost: 25716.8 ave 25779 max 25654 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs: 2.29506e+06 ave 2.34755e+06 max 2.26101e+06 min
Histogram: 1 0 1 1 0 0 0 0 0 1
Total # of neighbors = 9180234
Ave neighs/atom = 289.123
Ave special neighs/atom = 0
Neighbor list builds = 2
Dangerous builds = 0
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