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lammps/bench-nsf/sds/log.omp-4m-1t
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log.omp-4m-1t
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LAMMPS (22 Jul 2013-ICMS)
using 1 OpenMP thread(s) per MPI task
using multi-threaded neighbor list subroutines
prefer double precision OpenMP force kernels
1 = max bonds/atom
1 = max angles/atom
0 = max impropers/atom
orthogonal box = (-27.713 -27.713 -200) to (27.713 27.713 200)
2 by 2 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 2 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
4096 atoms in group charged
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 = 3388 1600
Hybrid pair style last /omp style coul/long
Last active /omp style is kspace_style pppm/cg/omp
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 6.5%
Min/max charged atoms/proc: 6.5% 6.5%
Memory usage per processor = 19.159 Mbytes
Step PotEng Temp E_vdwl E_coul S/CPU
0 -495659.47 325 -499273.8 -814.32954 0
100 -492323.78 309.45572 -496520.89 -844.64057 24.685682
200 -491827.03 310.65917 -495823.64 -828.59781 24.290688
300 -490499.7 310.13258 -494545.66 -815.31392 24.232679
400 -489685.55 308.35252 -493810.3 -810.17578 23.976813
500 -489024.64 310.8087 -493074.41 -820.28223 23.222627
600 -487765.36 309.25466 -491940.26 -801.65391 24.145042
700 -486753.1 309.19411 -490923.56 -800.38237 24.097581
800 -486337.63 309.28257 -490430.51 -813.57908 23.581496
900 -485991.8 310.81634 -490063.43 -811.3228 23.721585
1000 -485721.97 310.91909 -489860.65 -810.26041 24.065032
Loop time of 41.6743 on 4 procs (4 MPI x 1 OpenMP) for 1000 steps with 62560 atoms
Performance: 20.732 ns/day 1.158 hours/ns 23.996 timesteps/s
MPI task wallclock breakdown
Section | min time | avg time | max time |%total | %CPU
---------------------------------------------------------------
Pair | 29.867 | 30.024 | 30.323 | 72.04 | 98.6
Bond | 0.21429 | 0.21773 | 0.22336 | 0.52 | 97.8
Kspace | 1.1303 | 1.424 | 1.5785 | 3.42 | 92.8
Neigh | 8.828 | 8.8877 | 9.0062 | 21.33 | 99.2
Comm | 0.46604 | 0.47071 | 0.47482 | 1.13 | 96.5
Output | 0.00081587 | 0.00084829 | 0.00093913 | 0.00 | 100.0
Modify | 0.57685 | 0.57771 | 0.5785 | 1.39 | 98.3
Other | | 0.07164 | | 0.17 |
Nlocal: 15640 ave 15715 max 15597 min
Histogram: 1 0 2 0 0 0 0 0 0 1
Nghost: 11084 ave 11104 max 11048 min
Histogram: 1 0 0 0 0 0 1 0 0 2
Neighs: 1.66414e+06 ave 1.67239e+06 max 1.65969e+06 min
Histogram: 1 1 1 0 0 0 0 0 0 1
Total # of neighbors = 6656570
Ave neighs/atom = 106.403
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).
P.J. in 't Veld, S.J. Plimpton, G.S. Grest,
Accurate and Efficient Methods for Modeling Colloidal Mixtures in an
Explicit Solvent using Molecular Dynamics,
Comp. Phys. Comm., 179, 320-329 (2008).
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)
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