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 = 0.000186443 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 p2nfft 0.001
kspace_modify    scafacos tolerance field

timestep	0.005
thermo          10

run		100
Setting up ScaFaCoS with solver p2nfft ...
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   -1.7477245            0   0.50172614    10.443537 
      10    1.5000176   -1.7475898            0   0.50188725    10.443798 
      20    1.5000161   -1.7475262            0   0.50194874    10.443843 
      30    1.4999486   -1.7474019            0   0.50197176    10.443413 
      40    1.4997889   -1.7471525            0   0.50198161    10.442357 
      50    1.4995945   -1.7468614            0   0.50198122    10.441061 
      60     1.499609   -1.7468813            0   0.50198309     10.44116 
      70    1.5004314   -1.7481179            0   0.50197962    10.446638 
      80    1.5033149   -1.7524495            0   0.50197233     10.46585 
      90    1.5108219   -1.7637095            0   0.50197005    10.515883 
     100     1.529239   -1.7913105            0     0.501988    10.638649 
Loop time of 2.28914 on 4 procs for 100 steps with 4096 atoms

Performance: 18871.750 tau/day, 43.685 timesteps/s
98.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00019193 | 0.00020188 | 0.00020981 |   0.0 |  0.01
Kspace  | 2.2771     | 2.2771     | 2.2772     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0075378  | 0.007587   | 0.0076075  |   0.0 |  0.33
Output  | 0.00019574 | 0.00051248 | 0.0014374  |   0.0 |  0.02
Modify  | 0.0014074  | 0.0014608  | 0.0014906  |   0.1 |  0.06
Other   |            | 0.002247   |            |       |  0.10

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: 0:00:02
