LAMMPS (6 Oct 2016)
# bulk Cu lattice

variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 20*$x
variable	xx equal 20*1
variable	yy equal 20*$y
variable	yy equal 20*1
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 20 0 ${yy} 0 ${zz}
region		box block 0 20 0 20 0 ${zz}
region		box block 0 20 0 20 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (72.3 72.3 72.3)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 32000 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 = 25 25 25
Memory usage per processor = 11.2238 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1600      -113280            0   -106662.09    18703.573 
      50    781.69049   -109873.35            0   -106640.13    52273.088 
     100      801.832    -109957.3            0   -106640.77    51322.821 
Loop time of 5.96529 on 1 procs for 100 steps with 32000 atoms

Performance: 7.242 ns/day, 3.314 hours/ns, 16.764 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.2743     | 5.2743     | 5.2743     |   0.0 | 88.42
Neigh   | 0.59212    | 0.59212    | 0.59212    |   0.0 |  9.93
Comm    | 0.030399   | 0.030399   | 0.030399   |   0.0 |  0.51
Output  | 0.00026202 | 0.00026202 | 0.00026202 |   0.0 |  0.00
Modify  | 0.050487   | 0.050487   | 0.050487   |   0.0 |  0.85
Other   |            | 0.01776    |            |       |  0.30

Nlocal:    32000 ave 32000 max 32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    19909 ave 19909 max 19909 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1207784
Ave neighs/atom = 37.7433
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:06
