LAMMPS (7 Jan 2012)
  using 4 OpenMP thread(s) per MPI task
package gpu force 0 0 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  lj/charmm/coul/long/gpu 3 5
pair_coeff	1 1 1.0 1.0
pair_coeff      2 2 0.8 0.85
kspace_style    pppm/gpu 1e-4

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
PPPM initialization ...
  G vector = 0.58028
  grid = 24 24 24
  stencil order = 5
  RMS precision = 4.53695e-05
  using double precision FFTs
  brick FFT buffer size/proc = 10933 4608 7569
Memory usage per processor = 10.4256 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press 
       0         1.44   -4.8899636   0.59246617    2.6419488    4.8014088   -2.1553006 
     100    1.5653159    -3.997106   0.53227236    2.4535606    4.8009474    4.4827931 
     200    1.9120682   -3.6115322   0.50248649     1.932934    4.8003192     7.531849 
     300    2.0762342   -3.6068448    0.4863463    1.6868833    4.8004559    7.7874582 
     400    2.1645331   -3.5670269   0.45603608     1.554445    4.8004331     7.660223 
Loop time of 2.30137 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms

Pair  time (%) = 0.315958 (13.7292)
Kspce time (%) = 1.21756 (52.9058)
Neigh time (%) = 0.599123 (26.0334)
Comm  time (%) = 0.155391 (6.75213)
Outpt time (%) = 0.00126624 (0.0550213)
Other time (%) = 0.0120717 (0.524545)

FFT time (% of Kspce) = 0.365658 (30.0321)
FFT Gflps 3d (1d only) = 2.88358 4.79454

Nlocal:    1333.33 ave 1515 max 1240 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost:    8970.67 ave 9172 max 8653 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs:    0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 705825 ave 803580 max 641539 min
Histogram: 1 1 0 0 0 0 0 0 0 1

Total # of neighbors = 2117474
Ave neighs/atom = 529.369
Neighbor list builds = 20
Dangerous builds = 0