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 = 0.000118017 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) = 4.008 | 4.008 | 4.008 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          1.5   -1.7475797            0   0.50187096     11.99707 
      10    1.5000019   -1.7475825            0   0.50187094    11.997085 
      20    1.4999837   -1.7475551            0   0.50187104     11.99694 
      30    1.4999024   -1.7474348            0   0.50186949    11.996289 
      40    1.4997328    -1.747187            0   0.50186299    11.994934 
      50     1.499532   -1.7468958            0   0.50185295    11.993327 
      60    1.4995421     -1.74692            0   0.50184401    11.993408 
      70    1.5003611   -1.7481536            0    0.5018387    11.999959 
      80    1.5032412   -1.7524745            0   0.50183679    12.022994 
      90     1.510744    -1.763723            0   0.50183979    12.083002 
     100    1.5291558   -1.7913123            0    0.5018614     12.23026 
Loop time of 1.10005 on 4 procs for 100 steps with 4096 atoms

Performance: 39271.030 tau/day, 90.905 timesteps/s
96.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0002172  | 0.00022924 | 0.0002377  |   0.0 |  0.02
Kspace  | 1.0848     | 1.0849     | 1.085      |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010176   | 0.01062    | 0.01088    |   0.3 |  0.97
Output  | 0.00019169 | 0.0003345  | 0.00075459 |   0.0 |  0.03
Modify  | 0.001878   | 0.0018976  | 0.0019398  |   0.1 |  0.17
Other   |            | 0.002097   |            |       |  0.19

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: 0:00:01
