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 0.9
  2000 settings made for charge
set group gn charge -0.9
  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  cg/cmm/coul/long/gpu 2.5 5.0
pair_coeff	1 1 lj9_6 1.5 1.1
pair_coeff	1 2 lj12_6 1.0 1.0
pair_coeff	2 2 lj12_4 0.5 0.9

kspace_style    pppm 1e-4
neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

timestep 0.001
thermo   100
thermo_style custom step temp evdwl ecoul epair etotal press
run		400
PPPM initialization ...
  G vector = 0.613931
  grid = 30 30 30
  stencil order = 5
  RMS precision = 5.38264e-05
  using double precision FFTs
  brick FFT buffer size/proc = 18375 9000 11025
Memory usage per processor = 11.3463 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press 
       0         1.44   -7.7950301    1.6682616    16.608443    18.767903    8.8792402 
     100     1.954538   -6.5470872    1.5100626    15.846736     18.77781     13.95536 
     200    2.8661875   -5.2926226    1.4473846    14.504159    18.802365    18.948423 
     300     3.137324   -4.0713821    1.4854907    14.087803    18.792612     23.97984 
     400    3.1865204   -3.4977854    1.5404441    13.999155    18.777741    26.603548 
Loop time of 2.39139 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms

Pair  time (%) = 0.107997 (4.51609)
Kspce time (%) = 1.60098 (66.9477)
Neigh time (%) = 0.59637 (24.9382)
Comm  time (%) = 0.0730535 (3.05485)
Outpt time (%) = 0.000311375 (0.0130206)
Other time (%) = 0.0126798 (0.530227)

FFT time (% of Kspce) = 0.836315 (52.2376)
FFT Gflps 3d (1d only) = 2.63534 4.45802

Nlocal:    1333.33 ave 1583 max 1066 min
Histogram: 1 0 0 0 0 1 0 0 0 1
Nghost:    9108 ave 9520 max 8896 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 3 0 0 0 0 0 0 0 0 0
FullNghs: 708465 ave 854919 max 545861 min
Histogram: 1 0 0 0 0 1 0 0 0 1

Total # of neighbors = 2125394
Ave neighs/atom = 531.348
Neighbor list builds = 20
Dangerous builds = 0