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 2 by 2 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)
  2 by 1 by 2 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 = 427915 314928
Memory usage per processor = 80.0769 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0    400.30257   -2381941.6            0   -2366643.8     -449.971    4242016.4 
     100     411.6968   -2392428.5            0   -2376695.3    7046.6956    4308883.5 
     200    401.28397   -2394152.5            0   -2378817.2    3243.2753    4334284.4 
Loop time of 64.6184 on 4 procs for 200 steps with 295650 atoms

Pair  time (%) = 5.24801 (8.12154)
Kspce time (%) = 42.7106 (66.0967)
Neigh time (%) = 0.00641513 (0.00992772)
Comm  time (%) = 0.553393 (0.856402)
Outpt time (%) = 0.000457346 (0.000707766)
Other time (%) = 16.0995 (24.9147)

FFT time (% of Kspce) = 22.695 (53.1367)
FFT Gflps 3d (1d only) = 3.11864 11.5832

Nlocal:    73912.5 ave 74223 max 73638 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Nghost:    105257 ave 105797 max 104698 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 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
