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
