LAMMPS (09 Jan 2020)
# 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
  create_atoms CPU = 0.00100017 secs
mass		1 1.0

pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0 2.5

neighbor	0.3 bin

thermo          100

rerun           lj.dump first 200 last 800 every 200                 dump x y z vx vy vz
WARNING: No fixes defined, atoms won't move (../verlet.cpp:52)
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  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
  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
Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.718 | 6.721 Mbytes
Step Temp E_pair E_mol TotEng Press 
     200   0.75953173   -5.7618854            0   -4.6226234   0.20912952 
     400   0.74155677   -5.7343336            0   -4.6220332   0.37780193 
     600   0.72087256   -5.7029306            0   -4.6216556   0.55729873 
     800   0.70876957   -5.6840545            0   -4.6209334   0.66823926 
Loop time of 0.375898 on 4 procs for 4 steps with 32000 atoms

Performance: 4596.990 tau/day, 10.641 timesteps/s
98.0% 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          | 0          | 0          |   0.0 |  0.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0          | 0          | 0          |   0.0 |  0.00
Output  | 0          | 0          | 0          |   0.0 |  0.00
Modify  | 0          | 0          | 0          |   0.0 |  0.00
Other   |            | 0.3759     |            |       |100.00

Nlocal:    8000 ave 8073 max 7933 min
Histogram: 1 0 1 0 0 0 1 0 0 1
Nghost:    8693.25 ave 8731 max 8658 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Neighs:    299786 ave 302947 max 293888 min
Histogram: 1 0 0 0 0 0 0 1 1 1

Total # of neighbors = 1199142
Ave neighs/atom = 37.4732
Neighbor list builds = 0
Dangerous builds = 0

Total wall time: 0:00:00
