LAMMPS (7 Jan 2012)
  using 4 OpenMP thread(s) per MPI task
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 3 5
pair_coeff	1 1 1.0 1.0
pair_coeff      2 2 0.8 0.85
kspace_style    pppm 1e-4
kspace_modify order 6

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 = 0.574029
  grid = 20 20 20
  stencil order = 6
  RMS precision = 5.4339e-05
  using double precision FFTs
  brick FFT buffer size/proc = 9477 2800 8748
Memory usage per processor = 8.44113 Mbytes
Step Temp E_vdwl E_coul E_pair TotEng Press 
       0         1.44   -4.8899632   0.60831913    2.6419498    4.8014098   -2.1553363 
     100     1.565306   -3.9971105   0.54597283     2.453555    4.8009271    4.4827347 
     200    1.9120525   -3.6115332   0.51490063    1.9329389    4.8003006    7.5317661 
     300    2.0762324   -3.6068595   0.49834359     1.686866     4.800436    7.7873526 
     400    2.1644244   -3.5668411   0.46744049    1.5545885    4.8004134    7.6610292 
Loop time of 10.9573 on 12 procs (3 MPI x 4 OpenMP) for 400 steps with 4000 atoms

Pair  time (%) = 8.73418 (79.7108)
Kspce time (%) = 1.57003 (14.3285)
Neigh time (%) = 0.55128 (5.03115)
Comm  time (%) = 0.0886877 (0.809391)
Outpt time (%) = 0.000128428 (0.00117207)
Other time (%) = 0.0130354 (0.118965)

FFT time (% of Kspce) = 0.153275 (9.76255)
FFT Gflps 3d (1d only) = 3.75262 8.64152

Nlocal:    1333.33 ave 1515 max 1239 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost:    8971 ave 9172 max 8654 min
Histogram: 1 0 0 0 0 0 0 0 1 1
Neighs:    528413 ave 572183 max 489320 min
Histogram: 1 0 0 0 1 0 0 0 0 1

Total # of neighbors = 1585239
Ave neighs/atom = 396.31
Neighbor list builds = 20
Dangerous builds = 0