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LAMMPS (22 Jul 2013-ICMS)
using 1 OpenMP thread(s) per MPI task
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
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
PPPM/cg optimization cutoff: 1e-05
Total charged atoms: 6.5%
Min/max charged atoms/proc: 6.5% 6.5%
Memory usage per processor = 18.8886 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 20.85919
200 -491827.03 310.65917 -495823.64 -828.59781 20.077782
300 -490499.7 310.13258 -494545.66 -815.31392 19.473142
400 -489685.55 308.35252 -493810.3 -810.17578 19.069831
500 -489024.64 310.8087 -493074.41 -820.28223 19.186706
600 -487765.36 309.25466 -491940.26 -801.65391 19.18513
700 -486753.1 309.19411 -490923.56 -800.38237 18.502562
800 -486337.63 309.28257 -490430.51 -813.57908 18.077563
900 -485991.8 310.81634 -490063.43 -811.3228 18.840432
1000 -485721.93 310.91895 -489860.61 -810.26043 18.762954
Loop time of 52.1519 on 4 procs (4 MPI x 1 OpenMP) for 1000 steps with 62560 atoms
Performance: 16.567 ns/day 1.449 hours/ns 19.175 timesteps/s
MPI task wallclock breakdown
Section | min time | avg time | max time |%total | %CPU
---------------------------------------------------------------
Pair | 41.84 | 42.066 | 42.457 | 80.66 | 98.4
Bond | 0.26266 | 0.28002 | 0.327 | 0.54 | 91.2
Kspace | 1.5915 | 2.091 | 2.4253 | 4.01 | 95.1
Neigh | 6.4604 | 6.5509 | 6.6685 | 12.56 | 98.6
Comm | 0.45938 | 0.46463 | 0.47068 | 0.89 | 97.9
Output | 0.002028 | 0.0023198 | 0.0025542 | 0.00 | 100.0
Modify | 0.55874 | 0.56379 | 0.56939 | 1.08 | 96.8
Other | | 0.1334 | | 0.26 |
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 = 6656571
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).
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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