LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# Point dipoles in a 2d box

units		lj
atom_style  charge

read_data data.NaCl
  orthogonal box = (0 0 0) to (1 1 1)
  1 by 2 by 2 MPI processor grid
  reading atoms ...
  8 atoms

replicate 8 8 8
  orthogonal box = (0 0 0) to (8 8 8)
  1 by 2 by 2 MPI processor grid
  4096 atoms
  Time spent = 0.00015521 secs

velocity	all create 1.5 49893

neighbor	1.0 bin
neigh_modify	delay 0

fix             1 all nve

# LAMMPS computes pairwise and long-range Coulombics

#pair_style      coul/long 3.0
#pair_coeff      * *
#kspace_style    pppm 1.0e-3

# Scafacos computes entire long-range Coulombics
# use dummy pair style to perform atom sorting

pair_style	zero 1.0
pair_coeff	* *

#fix		2 all scafacos p3m tolerance field 0.001

kspace_style    scafacos fmm 0.001
kspace_modify    scafacos tolerance energy

timestep	0.005
thermo          10

run		100
Setting up ScaFaCoS with solver fmm ...
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2
  ghost atom cutoff = 2
  binsize = 1, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair zero, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.008 | 4.008 | 4.008 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          1.5   -1.7475646            0   0.50188608     10.44368 
      10    1.5000016   -1.7475671            0   0.50188602     10.44369 
      20    1.4999827   -1.7475388            0   0.50188592    10.443564 
      30    1.4999016   -1.7474173            0    0.5018858    10.443023 
      40    1.4997356   -1.7471685            0   0.50188572    10.441917 
      50    1.4995414   -1.7468771            0    0.5018858    10.440623 
      60    1.4995587   -1.7469027            0   0.50188622    10.440739 
      70    1.5003837   -1.7481389            0   0.50188727    10.446238 
      80    1.5032684   -1.7524625            0   0.50188958    10.465466 
      90    1.5107749    -1.763714            0   0.50189507    10.515502 
     100      1.52919    -1.791306            0   0.50191895    10.638261 
Loop time of 3.05974 on 4 procs for 100 steps with 4096 atoms

Performance: 14118.863 tau/day, 32.683 timesteps/s
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00021482 | 0.0002175  | 0.00022054 |   0.0 |  0.01
Kspace  | 3.0468     | 3.0468     | 3.0468     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0081758  | 0.0082486  | 0.0083146  |   0.1 |  0.27
Output  | 0.00019073 | 0.00049388 | 0.0013943  |   0.0 |  0.02
Modify  | 0.001507   | 0.0015851  | 0.0017498  |   0.2 |  0.05
Other   |            | 0.002385   |            |       |  0.08

Nlocal:    1024 ave 1024 max 1024 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost:    5120 ave 5120 max 5120 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs:    131072 ave 131072 max 131072 min
Histogram: 4 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524288
Ave neighs/atom = 128
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:04
