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 1 by 1 MPI processor grid
  reading atoms ...
  8 atoms

replicate 8 8 8
  orthogonal box = (0 0 0) to (8 8 8)
  1 by 1 by 1 MPI processor grid
  4096 atoms
  Time spent = 0.000295162 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 p3m 0.001
kspace_modify    scafacos tolerance field

timestep	0.005
thermo          10

run		100
Setting up ScaFaCoS with solver p3m ...
WARNING: Virial computation for P3M not available (src/USER-SCAFACOS/scafacos.cpp:104)
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) = 5.813 | 5.813 | 5.813 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          1.5   -1.7475754            0    0.5018753     11.99707 
      10    1.5000018   -1.7475781            0   0.50187528    11.997085 
      20    1.4999833   -1.7475525            0   0.50187314    11.996937 
      30    1.4999008   -1.7474408            0   0.50186112    11.996277 
      40    1.4997303   -1.7471984            0    0.5018478    11.994913 
      50    1.4995294   -1.7469059            0   0.50183901    11.993306 
      60    1.4995402   -1.7469269            0   0.50183416    11.993392 
      70      1.50036   -1.7481582            0   0.50183238     11.99995 
      80    1.5032409   -1.7524778            0   0.50183303    12.022991 
      90    1.5107445   -1.7637255            0   0.50183801    12.083005 
     100    1.5291568   -1.7913136            0   0.50186158    12.230268 
Loop time of 2.98343 on 1 procs for 100 steps with 4096 atoms

Performance: 14479.957 tau/day, 33.518 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.00035572 | 0.00035572 | 0.00035572 |   0.0 |  0.01
Kspace  | 2.9729     | 2.9729     | 2.9729     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.005022   | 0.005022   | 0.005022   |   0.0 |  0.17
Output  | 0.00027037 | 0.00027037 | 0.00027037 |   0.0 |  0.01
Modify  | 0.003046   | 0.003046   | 0.003046   |   0.0 |  0.10
Other   |            | 0.00182    |            |       |  0.06

Nlocal:    4096 ave 4096 max 4096 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    9728 ave 9728 max 9728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    524288 ave 524288 max 524288 min
Histogram: 1 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: 0:00:03
