LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 3d Lennard-Jones melt

units		lj
#atom_style	charge
processors      * 1 1

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 10 0 10 0 10
create_box	3 box
Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
  4 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  Time spent = 0.000432491 secs
mass		* 1.0

region		long block 3 6 0 10 0 10
set             region long type 2
  1400 settings made for type
#set type 1:2    charge 0.0

velocity	all create 1.0 87287

pair_style	lj/long/coul/long long off 2.5
pair_coeff	* * 1.0 1.0 2.5
pair_coeff      * 2 1.0 1.0 5.0

kspace_style    pppm/disp 1.0e-4
kspace_modify   gewald/disp 0.1

neighbor	0.3 bin
neigh_modify	every 2 delay 4 check yes

group		fast type 1
2600 atoms in group fast
group		slow type 2
1400 atoms in group slow
fix		0 all balance 20 1.0 shift x 5 1.0                 weight group 2 fast 1.0 slow 2.0 weight time 0.66

fix		1 all nve

#dump		id all atom 50 dump.melt

#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	2 pad 3

#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
#dump_modify	3 pad 3

thermo		50
run		500
PPPMDisp initialization ...
  Dispersion G vector (1/distance) = 0.1
  Dispersion grid = 2 2 2
  Dispersion stencil order = 5
  Dispersion estimated absolute RMS force accuracy = 1.01251
  Dispersion estimated absolute real space RMS force accuracy = 1.01251
  Dispersion estimated absolute kspace RMS force accuracy = 7.29446e-07
  Disperion estimated relative force accuracy = 1.01251
  using double precision FFTs
  3d grid and FFT values/proc dispersion = 294 4
Neighbor list info ...
  update every 2 steps, delay 4 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/long/coul/long, 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) = 4.291 | 4.423 | 4.656 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1    52.148338            0    53.647963     94.09503    4738.2137 
      50    17.850656    42.620113            0    69.389403    142.80556    4738.2137 
     100    9.4607189    49.700118            0    63.887649    117.51739    4738.2137 
     150    13.992056    47.731988            0    68.714825    140.56926    4738.2137 
     200    11.617635    52.509394            0     69.93149     142.6933    4738.2137 
     250    13.536287     48.33108            0    68.630434    133.91794    4738.2137 
     300    12.619985    50.328139            0    69.253384    132.46719    4738.2137 
     350    14.497923    50.092405            0    71.833853    143.39356    4738.2137 
     400    12.228079    50.202361            0    68.539894    131.75614    4738.2137 
     450     14.01349    50.908526            0    71.923506    144.25732    4738.2137 
     500    13.277341    50.381613            0    70.292644    137.20282    4738.2137 
Loop time of 6.17838 on 4 procs for 500 steps with 4000 atoms

Performance: 34960.628 tau/day, 80.927 timesteps/s
93.3% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.74813    | 1.6453     | 2.5052     |  65.7 | 26.63
Kspace  | 1.036      | 2.9098     | 4.5974     |  94.8 | 47.10
Neigh   | 0.27464    | 1.2099     | 2.4155     |  84.8 | 19.58
Comm    | 0.1711     | 0.36843    | 0.5217     |  25.2 |  5.96
Output  | 0.00052595 | 0.0053349  | 0.0074508  |   3.8 |  0.09
Modify  | 0.023363   | 0.027308   | 0.032521   |   2.3 |  0.44
Other   |            | 0.01228    |            |       |  0.20

Nlocal:    1000 ave 2002 max 241 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    7608 ave 9312 max 5850 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    127345 ave 211903 max 47616 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 509381
Ave neighs/atom = 127.345
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:06
