LAMMPS (18 Feb 2013)
# 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 (1/distance) = 0.210051
  grid = 108 108 108
  stencil order = 5
  estimated absolute RMS force accuracy = 0.000178801
  estimated relative force accuracy = 1.24171e-05
  using double precision FFTs
  3d grid and FFT values/proc = 1520875 1259712
Memory usage per processor = 266.927 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    400.30257   -2381941.6            0   -2366643.8   -449.97088    4242016.4 
     100    411.69681   -2392428.5            0   -2376695.3    7046.6795    4308883.5 
     200      401.284   -2394152.5            0   -2378817.2     3243.274    4334284.4 
Loop time of 156.48 on 1 procs for 200 steps with 295650 atoms

Pair  time (%) = 12.2461 (7.82602)
Kspce time (%) = 81.8041 (52.2777)
Neigh time (%) = 0.0129185 (0.00825567)
Comm  time (%) = 0.346706 (0.221566)
Outpt time (%) = 0.00171018 (0.0010929)
Other time (%) = 62.0683 (39.6654)

FFT time (% of Kspce) = 57.1943 (69.9162)
FFT Gflps 3d (1d only) = 1.23749 2.95335

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
