LAMMPS (5 Oct 2016)
# 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
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 ...
  1 neighbor list requests
  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
Memory usage per processor = 3.32692 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    52.509395            0    69.931491     142.6933    4738.2137 
     250    13.536262    48.330072            0    68.629389    133.91619    4738.2137 
     300    12.619739     50.32635            0    69.251226    132.46483    4738.2137 
     350    14.513905    50.104058            0    71.869473    143.37708    4738.2137 
     400    12.410226    49.786147            0    68.396832    130.38693    4738.2137 
     450    13.812498    51.076195            0    71.789763     144.8252    4738.2137 
     500    13.278792    50.270368            0    70.183575     136.8547    4738.2137 
Loop time of 5.24456 on 4 procs for 500 steps with 4000 atoms

Performance: 41185.531 tau/day, 95.337 timesteps/s
98.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.64469    | 1.5898     | 2.5249     |  68.8 | 30.31
Kspace  | 0.63052    | 2.3872     | 3.9848     |  97.6 | 45.52
Neigh   | 0.2153     | 0.986      | 1.9625     |  76.8 | 18.80
Comm    | 0.094079   | 0.25333    | 0.3749     |  23.9 |  4.83
Output  | 0.0002811  | 0.00035048 | 0.00040078 |   0.3 |  0.01
Modify  | 0.013268   | 0.016651   | 0.021077   |   2.6 |  0.32
Other   |            | 0.01122    |            |       |  0.21

Nlocal:    1000 ave 2010 max 228 min
Histogram: 2 0 0 0 0 0 0 1 0 1
Nghost:    7559.75 ave 9255 max 5915 min
Histogram: 2 0 0 0 0 0 0 0 0 2
Neighs:    127415 ave 215720 max 45292 min
Histogram: 2 0 0 0 0 0 0 0 0 2

Total # of neighbors = 509660
Ave neighs/atom = 127.415
Neighbor list builds = 124
Dangerous builds = 97
Total wall time: 0:00:05
