LAMMPS (19 Sep 2019)
# Ar in lj units

# simulation params in reduced units
# settable from command line
# epsilon = sigma = mass = 1.0

variable	x index 5
variable	y index 5
variable	z index 5
variable        rhostar index 0.8842
variable        dt index 0.005
variable        cutoff index 2.5
variable        skin index 0.3
variable        tinitial index 1.0
variable        nthermo index 10
variable        nsteps index 100

# script

units		lj
atom_style	atomic

lattice		fcc ${rhostar}
lattice		fcc 0.8842
Lattice spacing in x,y,z = 1.65388 1.65388 1.65388
region		box block 0 $x 0 $y 0 $z
region		box block 0 5 0 $y 0 $z
region		box block 0 5 0 5 0 $z
region		box block 0 5 0 5 0 5
create_box	1 box
Created orthogonal box = (0 0 0) to (8.26938 8.26938 8.26938)
  1 by 2 by 2 MPI processor grid
create_atoms	1 box
Created 500 atoms
  create_atoms CPU = 0.000570774 secs
mass		1 1.0

velocity	all create ${tinitial} 12345
velocity	all create 1.0 12345

pair_style	lj/cut ${cutoff}
pair_style	lj/cut 2.5
pair_coeff	1 1 1.0 1.0

neighbor	${skin} bin
neighbor	0.3 bin
neigh_modify	delay 0 every 20 check no

fix		1 all nve

timestep	${dt}
timestep	0.005

thermo		10

run		100
Neighbor list info ...
  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 = 6 6 6
  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) = 2.609 | 2.609 | 2.609 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0            1   -7.1026383            0   -5.6056383   -5.1224757 
      10   0.73621446   -6.7154544            0   -5.6133413    -3.089257 
      20   0.35775263   -6.1618707            0    -5.626315  -0.37875949 
      30   0.47139877   -6.3359656            0   -5.6302816   -1.1018761 
      40   0.46337135   -6.3247084            0   -5.6310415   -1.0985336 
      50   0.48738877    -6.360393            0    -5.630772   -1.2274707 
      60   0.50832261   -6.3913892            0   -5.6304302    -1.374293 
      70   0.50988271   -6.3936997            0   -5.6304053   -1.4112286 
      80   0.53931444   -6.4367444            0   -5.6293906   -1.6484686 
      90   0.55277272   -6.4563334            0   -5.6288326    -1.760598 
     100   0.54916776   -6.4507537            0   -5.6286495    -1.728837 
Loop time of 0.0237499 on 4 procs for 100 steps with 500 atoms

Performance: 1818955.951 tau/day, 4210.546 timesteps/s
97.1% CPU use with 4 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.0098808  | 0.011585   | 0.015043   |   1.9 | 48.78
Neigh   | 0.0015168  | 0.0017335  | 0.001997   |   0.4 |  7.30
Comm    | 0.005949   | 0.0097297  | 0.011739   |   2.3 | 40.97
Output  | 0.00019789 | 0.0002324  | 0.00032282 |   0.0 |  0.98
Modify  | 0.00021482 | 0.00025994 | 0.00031853 |   0.0 |  1.09
Other   |            | 0.0002095  |            |       |  0.88

Nlocal:    125 ave 133 max 117 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Nghost:    1099 ave 1107 max 1091 min
Histogram: 1 0 0 1 0 0 1 0 0 1
Neighs:    4909 ave 5493 max 4644 min
Histogram: 1 2 0 0 0 0 0 0 0 1

Total # of neighbors = 19636
Ave neighs/atom = 39.272
Neighbor list builds = 5
Dangerous builds not checked
Total wall time: 0:00:00
