LAMMPS (6 Oct 2016)
# 3d Lennard-Jones melt

variable	x index 1
variable	y index 1
variable	z index 1

variable	xx equal 20*$x
variable	xx equal 20*2
variable	yy equal 20*$y
variable	yy equal 20*2
variable	zz equal 20*$z
variable	zz equal 20*1

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
region		box block 0 ${xx} 0 ${yy} 0 ${zz}
region		box block 0 40 0 ${yy} 0 ${zz}
region		box block 0 40 0 40 0 ${zz}
region		box block 0 40 0 40 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (67.1838 67.1838 33.5919)
  2 by 2 by 1 MPI processor grid
create_atoms	1 box
Created 128000 atoms
mass		1 1.0

velocity	all create 1.44 87287 loop geom

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

run		100
Neighbor list info ...
  1 neighbor list requests
  update every 20 steps, delay 0 steps, check no
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 2.8
  ghost atom cutoff = 2.8
  binsize = 1.4 -> bins = 48 48 24
Memory usage per processor = 8.13678 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6133849   -5.0196788 
     100   0.75841891    -5.759957            0   -4.6223375   0.20008866 
Loop time of 2.55762 on 4 procs for 100 steps with 128000 atoms

Performance: 16890.677 tau/day, 39.099 timesteps/s
99.8% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 2.0583     | 2.0988     | 2.1594     |   2.6 | 82.06
Neigh   | 0.24411    | 0.24838    | 0.25585    |   0.9 |  9.71
Comm    | 0.066397   | 0.13872    | 0.1863     |  11.9 |  5.42
Output  | 0.00012994 | 0.00021023 | 0.00025702 |   0.3 |  0.01
Modify  | 0.055533   | 0.058343   | 0.061791   |   1.2 |  2.28
Other   |            | 0.0132     |            |       |  0.52

Nlocal:    32000 ave 32060 max 31939 min
Histogram: 1 0 1 0 0 0 0 1 0 1
Nghost:    19630.8 ave 19681 max 19562 min
Histogram: 1 0 0 0 1 0 0 0 1 1
Neighs:    1.20195e+06 ave 1.20354e+06 max 1.19931e+06 min
Histogram: 1 0 0 0 0 0 0 2 0 1

Total # of neighbors = 4807797
Ave neighs/atom = 37.5609
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:02
