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lammps/bench-nsf/sds/log.gpu-2m-0t
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LAMMPS (22 Jul 2013-ICMS)
using 1 OpenMP thread(s) per MPI task
2 = max bonds/atom
3 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
2 by 1 by 1 MPI processor grid
3910 atoms
512 bonds
384 angles
0 impropers
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
2 = max # of 1-4 neighbors
4 = max # of special neighbors
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
orthogonal box = (-27.713 -27.713 -200) to (193.991 193.991 200)
2 by 1 by 1 MPI processor grid
62560 atoms
8192 bonds
6144 angles
2 = max # of 1-2 neighbors
2 = max # of 1-3 neighbors
4 = max # of special neighbors
PPPM initialization ...
G vector (1/distance) = 0.0800658
grid = 15 15 25
stencil order = 3
estimated absolute RMS force accuracy = 0.00264607
estimated relative force accuracy = 7.96856e-06
using double precision FFTs
3d grid and FFT values/proc = 5544 3000
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 6.5%
Min/max charged atoms/proc: 6.5% 6.5%
Memory usage per processor = 25.6811 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -495659.47 325 -499273.8 -814.32936 0
100 -492323.76 309.45575 -496520.87 -844.64031 44.34065
200 -491826.96 310.6589 -495823.55 -828.6222 43.206604
300 -490499.54 310.13298 -494545.53 -815.28928 43.169298
400 -489685.64 308.3583 -493810.51 -810.12671 42.607586
500 -489039.09 310.90543 -493088.85 -820.32023 41.27011
600 -487834.32 308.5986 -491998.61 -802.17602 41.947541
700 -486646.47 307.90347 -490792.49 -805.21383 42.937217
800 -486396.2 310.84936 -490528.49 -812.04693 43.83865
900 -486179.3 309.45921 -490270.66 -808.63831 43.288829
1000 -485967.51 308.45238 -490125.83 -809.99181 43.349717
Loop time of 23.2672 on 2 procs (2 MPI x 1 OpenMP) for 1000 steps with 62560 atoms
Performance: 37.134 ns/day 0.646 hours/ns 42.979 timesteps/s
MPI task wallclock breakdown
Section | min time | avg time | max time |%total | %CPU
---------------------------------------------------------------
Pair | 16.327 | 16.388 | 16.449 | 70.44 | 63.6
Bond | 0.52519 | 0.52706 | 0.52893 | 2.27 | 97.2
Kspace | 1.097 | 1.116 | 1.135 | 4.80 | 99.8
Neigh | 0.090132 | 0.093234 | 0.096336 | 0.40 | 98.3
Comm | 0.30421 | 0.30446 | 0.30471 | 1.31 | 100.0
Output | 0.0013094 | 0.001363 | 0.0014167 | 0.01 | 100.0
Modify | 4.6547 | 4.7015 | 4.7483 | 20.21 | 99.6
Other | | 0.1353 | | 0.58 |
Nlocal: 31280 ave 31318 max 31242 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Nghost: 15878 ave 15905 max 15851 min
Histogram: 1 0 0 0 0 0 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 2 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Ave special neighs/atom = 0.458312
Neighbor list builds = 100
Dangerous builds = 0
------------------------------------------------------------------------
This simulation made use of algorithms and methodologies described
in the following references:
The LAMMPS Molecular Dynamics Simulator, Version 22 Jul 2013
http://lammps.sandia.gov
S.J. Plimpton,
Fast Parallel Algorithms for Short-Range Molecular Dynamics,
J. Comp. Phys., 117, 1-19 (1995)
S.J. Plimpton, R. Pollock, M. Stevens,
Particle-Mesh Ewald and r-RESPA for Parallel Molecular Dynamics Simulations,
Proc. of the 8th SIAM Conference on Parallel Processing for Scientific Computing,
Minneapolis, MN (March 1997).
A.P. Thompson, S.J. Plimpton, W. Mattson,
General formulation of pressure and stress tensor for arbitrary many-body
interaction potentials under periodic boundary conditions,
J. Chem. Phys., 131, 154107 (2009)
W.M. Brown, P. Wang, S.J. Plimpton, A.N. Tharrington,
Implementing Molecular Dynamics on Hybrid High Performance Computers
- Short Range Forces,
Comp. Phys. Comm., 182, 898-911, (2011)
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