91 lines
3.3 KiB
Groff
91 lines
3.3 KiB
Groff
LAMMPS (9 Oct 2020)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# REBO polyethelene benchmark
|
|
|
|
units metal
|
|
atom_style atomic
|
|
|
|
read_data data.rebo
|
|
Reading data file ...
|
|
orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (2.1000000 2.1000000 25.579000)
|
|
1 by 1 by 4 MPI processor grid
|
|
reading atoms ...
|
|
60 atoms
|
|
read_data CPU = 0.000 seconds
|
|
|
|
replicate 17 16 2
|
|
Replicating atoms ...
|
|
orthogonal box = (-2.1000000 -2.1000000 0.0000000) to (69.300000 65.100000 51.158000)
|
|
2 by 2 by 1 MPI processor grid
|
|
32640 atoms
|
|
replicate CPU = 0.001 seconds
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 5 every 1
|
|
|
|
pair_style rebo
|
|
pair_coeff * * CH.rebo C H
|
|
Reading rebo potential file CH.rebo with DATE: 2018-7-3
|
|
|
|
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 = 6.5
|
|
ghost atom cutoff = 6.5
|
|
binsize = 3.25, bins = 22 21 16
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair rebo, 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) = 11.80 | 12.00 | 12.19 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 300 -138442.83 0 -137177.16 2463.0748
|
|
10 179.37985 -137931.27 0 -137174.48 15655.936
|
|
20 206.87654 -138046.99 0 -137174.19 -24042.627
|
|
30 150.80122 -137807.43 0 -137171.21 -16524.118
|
|
40 173.24945 -137902.35 0 -137171.42 -5716.9119
|
|
50 151.80455 -137812.36 0 -137171.91 3480.4584
|
|
60 199.08777 -138013.82 0 -137173.88 17881.372
|
|
70 217.85748 -138093.86 0 -137174.73 -12270.999
|
|
80 202.37482 -138029.39 0 -137175.59 -7622.7319
|
|
90 194.90628 -137997.05 0 -137174.75 -32267.471
|
|
100 185.17818 -137954.51 0 -137173.26 -6901.7499
|
|
Loop time of 1.74701 on 4 procs for 100 steps with 32640 atoms
|
|
|
|
Performance: 2.473 ns/day, 9.706 hours/ns, 57.241 timesteps/s
|
|
94.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 0.89836 | 0.96998 | 1.054 | 6.0 | 55.52
|
|
Neigh | 0.453 | 0.47091 | 0.50316 | 2.8 | 26.96
|
|
Comm | 0.15706 | 0.27291 | 0.36547 | 14.5 | 15.62
|
|
Output | 0.00047016 | 0.00073808 | 0.0015287 | 0.0 | 0.04
|
|
Modify | 0.0093558 | 0.010209 | 0.011958 | 1.0 | 0.58
|
|
Other | | 0.02227 | | | 1.27
|
|
|
|
Nlocal: 8160.00 ave 8163 max 8157 min
|
|
Histogram: 1 1 0 0 0 0 0 0 1 1
|
|
Nghost: 11605.8 ave 11615 max 11593 min
|
|
Histogram: 1 0 0 0 0 0 2 0 0 1
|
|
Neighs: 0.00000 ave 0 max 0 min
|
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
FullNghs: 1.22553e+06 ave 1.22735e+06 max 1.22455e+06 min
|
|
Histogram: 2 0 0 1 0 0 0 0 0 1
|
|
|
|
Total # of neighbors = 4902134
|
|
Ave neighs/atom = 150.18793
|
|
Neighbor list builds = 9
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:01
|