LAMMPS (7 Jan 2012)
  using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 1 threads_per_atom 1
variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 10*$x
variable	xx equal 10*1
variable	yy equal 10*$y
variable	yy equal 10*1
variable	zz equal 10*$z
variable	zz equal 10*1

units		lj
atom_style	charge
newton      off
lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 10 0 ${yy} 0 ${zz}
region		box block 0 10 0 10 0 ${zz}
region		box block 0 10 0 10 0 10
region    half block 0 ${xx} 0 ${yy} 0 4.5
region    half block 0 10 0 ${yy} 0 4.5
region    half block 0 10 0 10 0 4.5
create_box	2 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  1 by 1 by 3 MPI processor grid
create_atoms	1 box
Created 4000 atoms
group     ga region box 
4000 atoms in group ga
group     gp region half
2000 atoms in group gp
group     gn subtract ga gp
2000 atoms in group gn
set group gp charge 0.5
  2000 settings made for charge
set group gn charge -0.5
  2000 settings made for charge
set group gn type 2
  2000 settings made for type

mass		1 1.0
mass            2 1.1

velocity	all create 1.44 87287 loop geom

pair_style  hybrid lj/cut/coul/cut/gpu 2.5 5.0 lj/cut/gpu 2.5
pair_coeff	1 1 lj/cut/coul/cut/gpu 1.0 1.0
pair_coeff  1 2 lj/cut/gpu 0.95 0.9
pair_coeff  2 2 lj/cut/gpu 0.8 0.85

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

timestep 0.003
thermo   100
thermo_style custom step temp evdwl ecoul epair etotal press

run		400
Memory usage per processor = 13.5429 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press 
       0         1.44   -4.6540199    6.3791908    1.7251709    3.8846309   -2.0514253 
     100    1.0830806   -4.0735103     6.332036    2.2585257    3.8827405    2.5584308 
     200    1.1137353   -4.0370695       6.1287    2.0916305    3.7618158    2.4922113 
     300    1.1445401   -4.0049798    5.9348997    1.9299199    3.6463009    2.3969638 
     400    1.1489664   -3.9370676    5.7552156    1.8181481    3.5411668    2.4666048 
Loop time of 1.9586 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms

Pair  time (%) = 0.985229 (50.3027)
Neigh time (%) = 0.568149 (29.0079)
Comm  time (%) = 0.384278 (19.62)
Outpt time (%) = 0.00884287 (0.451489)
Other time (%) = 0.0121009 (0.617832)

Nlocal:    1333.33 ave 1438 max 1178 min
Histogram: 1 0 0 0 0 0 0 1 0 1
Nghost:    8991.33 ave 9026 max 8954 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 304529 ave 476695 max 162383 min
Histogram: 1 0 0 1 0 0 0 0 0 1

Total # of neighbors = 913586
Ave neighs/atom = 228.397
Neighbor list builds = 20
Dangerous builds = 0