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 2 by 2 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 = 5.59629 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 1.64562 on 4 procs for 100 steps with 32000 atoms

Performance: 26.252 ns/day, 0.914 hours/ns, 60.767 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 1.408      | 1.4175     | 1.4341     |   0.9 | 86.14
Neigh   | 0.15512    | 0.15722    | 0.16112    |   0.6 |  9.55
Comm    | 0.029105   | 0.049986   | 0.061822   |   5.8 |  3.04
Output  | 0.00010991 | 0.00011539 | 0.00012302 |   0.0 |  0.01
Modify  | 0.013383   | 0.013573   | 0.013883   |   0.2 |  0.82
Other   |            | 0.007264   |            |       |  0.44

Nlocal:    8000 ave 8008 max 7993 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    9130.25 ave 9138 max 9122 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    301946 ave 302392 max 301360 min
Histogram: 1 0 0 0 1 0 0 0 1 1

Total # of neighbors = 1207784
Ave neighs/atom = 37.7433
Neighbor list builds = 13
Dangerous builds = 0
Total wall time: 0:00:01
