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lammps/bench/log.6Oct16.eam.scaled.icc.4
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LAMMPS (6 Oct 2016)
# bulk Cu lattice
variable x index 1
variable y index 1
variable z index 1
variable xx equal 20*$x
variable xx equal 20*2
variable yy equal 20*$y
variable yy equal 20*2
variable zz equal 20*$z
variable zz equal 20*1
units metal
atom_style atomic
lattice fcc 3.615
Lattice spacing in x,y,z = 3.615 3.615 3.615
region box block 0 ${xx} 0 ${yy} 0 ${zz}
region box block 0 40 0 ${yy} 0 ${zz}
region box block 0 40 0 40 0 ${zz}
region box block 0 40 0 40 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (144.6 144.6 72.3)
2 by 2 by 1 MPI processor grid
create_atoms 1 box
Created 128000 atoms
pair_style eam
pair_coeff 1 1 Cu_u3.eam
Reading potential file Cu_u3.eam with DATE: 2007-06-11
velocity all create 1600.0 376847 loop geom
neighbor 1.0 bin
neigh_modify every 1 delay 5 check yes
fix 1 all nve
timestep 0.005
thermo 50
run 100
Neighbor list info ...
1 neighbor list requests
update every 1 steps, delay 5 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 5.95
ghost atom cutoff = 5.95
binsize = 2.975 -> bins = 49 49 25
Memory usage per processor = 11.1402 Mbytes
Step Temp E_pair E_mol TotEng Press
0 1600 -453120 0 -426647.73 18704.012
50 779.50001 -439457.02 0 -426560.06 52355.276
100 797.97828 -439764.76 0 -426562.07 51474.74
Loop time of 6.60121 on 4 procs for 100 steps with 128000 atoms
Performance: 6.544 ns/day, 3.667 hours/ns, 15.149 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads
MPI task timing breakdown:
Section | min time | avg time | max time |%varavg| %total
---------------------------------------------------------------
Pair | 5.6676 | 5.7011 | 5.7469 | 1.3 | 86.36
Neigh | 0.66423 | 0.67119 | 0.68082 | 0.7 | 10.17
Comm | 0.079367 | 0.13668 | 0.1791 | 10.5 | 2.07
Output | 0.00026989 | 0.00028622 | 0.00031209 | 0.1 | 0.00
Modify | 0.060046 | 0.062203 | 0.065009 | 0.9 | 0.94
Other | | 0.02974 | | | 0.45
Nlocal: 32000 ave 32092 max 31914 min
Histogram: 1 0 0 1 0 1 0 0 0 1
Nghost: 19910 ave 19997 max 19818 min
Histogram: 1 0 0 0 1 0 1 0 0 1
Neighs: 1.20728e+06 ave 1.21142e+06 max 1.2036e+06 min
Histogram: 1 0 0 1 1 0 0 0 0 1
Total # of neighbors = 4829126
Ave neighs/atom = 37.7275
Neighbor list builds = 14
Dangerous builds = 0
Total wall time: 0:00:06
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