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lammps/examples/airebo/log.23Jun17.airebo-m.g++.4
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LAMMPS (23 Jun 2017)
using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark
units metal
atom_style atomic
read_data data.airebo
orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
1 by 1 by 4 MPI processor grid
reading atoms ...
60 atoms
replicate 17 16 2
orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
2 by 2 by 1 MPI processor grid
32640 atoms
neighbor 0.5 bin
neigh_modify delay 5 every 1
pair_style airebo/morse 3.0 1 1
pair_coeff * * ../../potentials/CH.airebo-m C H
Reading potential file ../../potentials/CH.airebo-m with DATE: 2016-03-15
velocity all create 300.0 761341
fix 1 all nve
timestep 0.0005
thermo 10
run 100
Neighbor list info ...
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 10.7
ghost atom cutoff = 10.7
binsize = 5.35, bins = 14 13 10
1 neighbor lists, perpetual/occasional/extra = 1 0 0
(1) pair airebo/morse, perpetual
attributes: full, newton on, ghost
pair build: full/bin/ghost
stencil: full/ghost/bin/3d
bin: standard
Per MPI rank memory allocation (min/avg/max) = 29.37 | 29.75 | 30.13 Mbytes
Step Temp E_pair E_mol TotEng Press
0 300 -139283.82 0 -138018.14 152.25271
10 166.76148 -138718.75 0 -138015.19 17412.343
20 207.7293 -138891.79 0 -138015.4 -19395.339
30 138.54469 -138596.42 0 -138011.92 -11909.248
40 153.95239 -138661.7 0 -138012.19 -2448.7701
50 126.22907 -138545.12 0 -138012.57 5206.1374
60 181.02757 -138778.28 0 -138014.54 22506.777
70 185.72779 -138799.18 0 -138015.61 -10803.744
80 164.28396 -138709.5 0 -138016.4 -1524.7353
90 180.26403 -138776.42 0 -138015.9 -27143.467
100 164.05694 -138706.58 0 -138014.44 5157.5516
Loop time of 32.9268 on 4 procs for 100 steps with 32640 atoms
Performance: 0.131 ns/day, 182.927 hours/ns, 3.037 timesteps/s
99.4% CPU use with 4 MPI tasks x 1 OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 28.045 | 28.537 | 29.42 | 10.4 | 86.67
Neigh | 3.163 | 3.237 | 3.3761 | 4.7 | 9.83
Comm | 0.09883 | 1.1206 | 1.6862 | 60.4 | 3.40
Output | 0.00099325 | 0.0011329 | 0.0012462 | 0.3 | 0.00
Modify | 0.016013 | 0.016726 | 0.017257 | 0.4 | 0.05
Other | | 0.01459 | | | 0.04
Nlocal: 8160 ave 8167 max 8153 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost: 22581 ave 22594 max 22569 min
Histogram: 1 0 0 0 1 1 0 0 0 1
Neighs: 0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 5.55273e+06 ave 5.55908e+06 max 5.54496e+06 min
Histogram: 1 0 0 0 0 1 1 0 0 1
Total # of neighbors = 22210922
Ave neighs/atom = 680.482
Neighbor list builds = 8
Dangerous builds = 0
Total wall time: 0:00:33
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