88 lines
3.2 KiB
Groff
88 lines
3.2 KiB
Groff
LAMMPS (27 Nov 2018)
|
|
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
|
|
Time spent = 0.00262594 secs
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
pair_style airebo 3.0 1 1
|
|
pair_coeff * * ../../potentials/CH.airebo C H
|
|
Reading potential file ../../potentials/CH.airebo with DATE: 2011-10-25
|
|
|
|
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, 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 -139300.72 0 -138035.04 7988.6647
|
|
10 161.34683 -138712.9 0 -138032.19 33228.921
|
|
20 208.59504 -138912.79 0 -138032.74 -3211.8806
|
|
30 139.7513 -138618.85 0 -138029.25 10878.143
|
|
40 142.14562 -138629.02 0 -138029.32 14601.302
|
|
50 114.23401 -138510.95 0 -138029 24691.125
|
|
60 164.92002 -138726 0 -138030.21 35125.541
|
|
70 162.15256 -138715.9 0 -138031.79 5658.7946
|
|
80 157.16184 -138695.77 0 -138032.72 19824.698
|
|
90 196.15907 -138860.65 0 -138033.07 -7950.8462
|
|
100 178.31875 -138784.89 0 -138032.57 30997.671
|
|
Loop time of 16.4395 on 4 procs for 100 steps with 32640 atoms
|
|
|
|
Performance: 0.263 ns/day, 91.331 hours/ns, 6.083 timesteps/s
|
|
98.5% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 14.263 | 14.349 | 14.483 | 2.3 | 87.28
|
|
Neigh | 1.6071 | 1.6283 | 1.6636 | 1.7 | 9.90
|
|
Comm | 0.26261 | 0.43435 | 0.52323 | 16.1 | 2.64
|
|
Output | 0.00042105 | 0.0007121 | 0.001538 | 0.0 | 0.00
|
|
Modify | 0.00898 | 0.009112 | 0.0093675 | 0.2 | 0.06
|
|
Other | | 0.0184 | | | 0.11
|
|
|
|
Nlocal: 8160 ave 8174 max 8146 min
|
|
Histogram: 1 0 1 0 0 0 0 1 0 1
|
|
Nghost: 22614.5 ave 22629 max 22601 min
|
|
Histogram: 1 1 0 0 0 0 0 1 0 1
|
|
Neighs: 0 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 5.55446e+06 ave 5.56556e+06 max 5.54192e+06 min
|
|
Histogram: 1 0 0 1 0 0 0 1 0 1
|
|
|
|
Total # of neighbors = 22217840
|
|
Ave neighs/atom = 680.694
|
|
Neighbor list builds = 8
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:16
|