LAMMPS (10 Jan 2012)
# GI-System

units metal
newton off
package		gpu force/neigh 0 1 1

atom_style      charge 
read_data 	data.phosphate
  orthogonal box = (33.0201 33.0201 33.0201) to (86.9799 86.9799 86.9799)
  1 by 1 by 1 MPI processor grid
  10950 atoms
  10950 velocities

replicate 	3 3 3
  orthogonal box = (33.0201 33.0201 33.0201) to (194.899 194.899 194.899)
  1 by 1 by 1 MPI processor grid
  295650 atoms

pair_style      lj/cut/coul/long/gpu 15.0

pair_coeff 1 1  0.0 0.29
pair_coeff 1 2  0.0 0.29
pair_coeff 1 3  0.000668 2.5738064
pair_coeff 2 2  0.0 0.29
pair_coeff 2 3  0.004251 1.91988674
pair_coeff 3 3  0.012185 2.91706967

kspace_style    pppm/gpu 1e-5

neighbor	2.0 bin

thermo 100

timestep 0.001

fix 		1 all npt temp 400 400 0.01 iso 1000.0 1000.0 1.0
run 		200
PPPM initialization ...
  G vector = 0.210111
  grid = 108 108 108
  stencil order = 5
  RMS precision = 8.76251e-06
  using double precision FFTs
  brick FFT buffer size/proc = 1520875 1259712 158700
Memory usage per processor = 266.913 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    400.30257   -2381941.5            0   -2366643.7   -449.93537    4242016.4 
     100    411.69679   -2392428.5            0   -2376695.2    7046.7022    4308883.6 
     200    401.28406   -2394152.4            0   -2378817.1    3243.2514    4334284.6 
Loop time of 174.691 on 1 procs for 200 steps with 295650 atoms

Pair  time (%) = 12.053 (6.89962)
Kspce time (%) = 80.9936 (46.3638)
Neigh time (%) = 0.013356 (0.00764546)
Comm  time (%) = 0.347907 (0.199155)
Outpt time (%) = 0.00172615 (0.000988114)
Other time (%) = 81.2818 (46.5288)

FFT time (% of Kspce) = 56.1923 (69.3786)
FFT Gflps 3d (1d only) = 1.25956 2.99555

Nlocal:    295650 ave 295650 max 295650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    226982 ave 226982 max 226982 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 6
Dangerous builds = 0
unfix 		1