forked from lijiext/lammps
76 lines
2.4 KiB
Groff
76 lines
2.4 KiB
Groff
LAMMPS (16 Mar 2018)
|
|
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:90)
|
|
using 1 OpenMP thread(s) per MPI task
|
|
# DPD benchmark
|
|
|
|
units lj
|
|
atom_style atomic
|
|
comm_modify mode single vel yes
|
|
|
|
lattice fcc 3.0
|
|
Lattice spacing in x,y,z = 1.10064 1.10064 1.10064
|
|
region box block 0 20 0 20 0 20
|
|
create_box 1 box
|
|
Created orthogonal box = (0 0 0) to (22.0128 22.0128 22.0128)
|
|
1 by 1 by 1 MPI processor grid
|
|
create_atoms 1 box
|
|
Created 32000 atoms
|
|
Time spent = 0.0018332 secs
|
|
mass 1 1.0
|
|
|
|
velocity all create 1.0 87287 loop geom
|
|
|
|
pair_style dpd 1.0 1.0 928948
|
|
pair_coeff 1 1 25.0 4.5
|
|
|
|
neighbor 0.5 bin
|
|
neigh_modify delay 0 every 1
|
|
|
|
fix 1 all nve
|
|
timestep 0.04
|
|
|
|
run 100
|
|
Neighbor list info ...
|
|
update every 1 steps, delay 0 steps, check yes
|
|
max neighbors/atom: 2000, page size: 100000
|
|
master list distance cutoff = 1.5
|
|
ghost atom cutoff = 1.5
|
|
binsize = 0.75, bins = 30 30 30
|
|
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
(1) pair dpd, perpetual
|
|
attributes: half, newton on
|
|
pair build: half/bin/atomonly/newton
|
|
stencil: half/bin/3d/newton
|
|
bin: standard
|
|
Per MPI rank memory allocation (min/avg/max) = 11.32 | 11.32 | 11.32 Mbytes
|
|
Step Temp E_pair E_mol TotEng Press
|
|
0 1 3.6872574 0 5.1872105 28.880274
|
|
100 1.0246036 4.5727353 0 6.1095927 23.859969
|
|
Loop time of 3.09286 on 1 procs for 100 steps with 32000 atoms
|
|
|
|
Performance: 111741.340 tau/day, 32.333 timesteps/s
|
|
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
|
|
|
|
MPI task timing breakdown:
|
|
Section | min time | avg time | max time |%varavg| %total
|
|
---------------------------------------------------------------
|
|
Pair | 1.5326 | 1.5326 | 1.5326 | 0.0 | 49.55
|
|
Neigh | 1.4771 | 1.4771 | 1.4771 | 0.0 | 47.76
|
|
Comm | 0.044292 | 0.044292 | 0.044292 | 0.0 | 1.43
|
|
Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00
|
|
Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.72
|
|
Other | | 0.01648 | | | 0.53
|
|
|
|
Nlocal: 32000 ave 32000 max 32000 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Nghost: 14981 ave 14981 max 14981 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
Neighs: 660587 ave 660587 max 660587 min
|
|
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
|
|
Total # of neighbors = 660587
|
|
Ave neighs/atom = 20.6433
|
|
Neighbor list builds = 50
|
|
Dangerous builds = 0
|
|
Total wall time: 0:00:03
|