LAMMPS (7 Aug 2019)
# 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		real

lattice		fcc 4.4300
Lattice spacing in x,y,z = 4.43 4.43 4.43
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 (88.6 88.6 88.6)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 32000 atoms
  create_atoms CPU = 0.001194 secs

pair_style	lj/cut 8.1500
pair_coeff	1 1 0.0104 3.4000

#pair_style      kim LennardJones_Ar
#pair_coeff      * * Ar

mass		1 39.95
velocity	all create 200.0 232345 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

fix		1 all nve
#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run 		100
Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.45
  ghost atom cutoff = 8.45
  binsize = 4.225, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Setting up Verlet run ...
  Unit style    : real
  Current step  : 0
  Time step     : 1
Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          200    6290.8194            0    25367.408    6750.7421 
     100    98.747096    15900.676            0    25319.465    10184.453 
Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms

Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s
98.7% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.57617    | 0.5835     | 0.59084    |   0.9 | 80.34
Neigh   | 0.046682   | 0.047783   | 0.048641   |   0.3 |  6.58
Comm    | 0.065469   | 0.071509   | 0.07899    |   2.3 |  9.85
Output  | 3.9e-05    | 4.6e-05    | 6.1e-05    |   0.0 |  0.01
Modify  | 0.013205   | 0.01363    | 0.014044   |   0.3 |  1.88
Other   |            | 0.009775   |            |       |  1.35

Nlocal:    8000 ave 8012 max 7989 min
Histogram: 1 0 0 0 2 0 0 0 0 1
Nghost:    9131 ave 9142 max 9119 min
Histogram: 1 0 0 0 0 2 0 0 0 1
Neighs:    490066 ave 491443 max 489273 min
Histogram: 2 0 0 0 1 0 0 0 0 1

Total # of neighbors = 1960266
Ave neighs/atom = 61.2583
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:00
