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

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

variable	xx equal 20*$x
variable	xx equal 20*1
variable	yy equal 20*$y
variable	yy equal 20*1
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 20 0 ${yy} 0 ${zz}
region		box block 0 20 0 20 0 ${zz}
region		box block 0 20 0 20 0 20
create_box	1 box
Created orthogonal box = (0 0 0) to (33.5919 33.5919 33.5919)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 32000 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 = 24 24 24
Memory usage per processor = 4.09506 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0         1.44   -6.7733681            0   -4.6134356   -5.0197073 
     100    0.7574531   -5.7585055            0   -4.6223613   0.20726105 
Loop time of 0.635957 on 4 procs for 100 steps with 32000 atoms

Performance: 67929.172 tau/day, 157.243 timesteps/s
99.9% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.51335    | 0.51822    | 0.52569    |   0.7 | 81.49
Neigh   | 0.063695   | 0.064309   | 0.065397   |   0.3 | 10.11
Comm    | 0.027525   | 0.03629    | 0.041959   |   3.1 |  5.71
Output  | 6.3896e-05 | 6.6698e-05 | 7.081e-05  |   0.0 |  0.01
Modify  | 0.012472   | 0.01254    | 0.012618   |   0.1 |  1.97
Other   |            | 0.004529   |            |       |  0.71

Nlocal:    8000 ave 8037 max 7964 min
Histogram: 2 0 0 0 0 0 0 0 1 1
Nghost:    9007.5 ave 9050 max 8968 min
Histogram: 1 1 0 0 0 0 0 1 0 1
Neighs:    300708 ave 305113 max 297203 min
Histogram: 1 0 0 1 1 0 0 0 0 1

Total # of neighbors = 1202833
Ave neighs/atom = 37.5885
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:00
