LAMMPS (3 Nov 2022)
# 3d Lennard-Jones melt

units		lj
atom_style	atomic

lattice		fcc 0.8442
Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
region		box block 0 10 0 10 0 10
create_box	1 box
Created orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (16.795962 16.795962 16.795962)
  create_atoms CPU = 0.001 seconds
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

# load balancing

comm_style      tiled
fix             100 all balance 100 0.9 rcb

# fix ave/grid

fix             ave all ave/grid 10 10 100 5 5 5 vx vy vz

# dump grid

compute         ave all property/grid 5 5 5 id ix iy
#dump            ave all grid 100 tmp.dump.3d #                c_ave:grid:data[*] f_ave:grid:count f_ave:grid:data[*]
#dump_modify     ave sort 1

#dump            vtk1 all grid/vtk 100 tmp.dump1.3d.*.vtr f_ave:grid:count

#dump            vtk2 all grid/vtk 100 tmp.dump2.3d.*.vtr f_ave:grid:data[*]

#dump            10 all image 100 tmp.image.*.3d.png type type #                grid f_ave:grid:count view 60 -30 shiny 0.0 #                subbox yes 0.01

# run

thermo          100

run		500
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 = 12 12 12
  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
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.072 | 3.072 | 3.072 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press          Volume    
         0   1.44          -6.7733681      0             -4.6139081     -5.0199732      4738.2137    
       100   0.75715334    -5.7581426      0             -4.6226965      0.20850222     4738.2137    
       200   0.75139921    -5.7500924      0             -4.6232753      0.25362795     4738.2137    
       300   0.73979146    -5.7326964      0             -4.6232866      0.37781798     4738.2137    
       400   0.73834687    -5.7300319      0             -4.6227884      0.41282909     4738.2137    
       500   0.72941121    -5.7153612      0             -4.6215179      0.49793402     4738.2137    
Loop time of 0.531792 on 1 procs for 500 steps with 4000 atoms

Performance: 406174.160 tau/day, 940.218 timesteps/s, 3.761 Matom-step/s
100.0% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.42996    | 0.42996    | 0.42996    |   0.0 | 80.85
Neigh   | 0.082407   | 0.082407   | 0.082407   |   0.0 | 15.50
Comm    | 0.007947   | 0.007947   | 0.007947   |   0.0 |  1.49
Output  | 8.9375e-05 | 8.9375e-05 | 8.9375e-05 |   0.0 |  0.02
Modify  | 0.009507   | 0.009507   | 0.009507   |   0.0 |  1.79
Other   |            | 0.001879   |            |       |  0.35

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5657 ave        5657 max        5657 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         149883 ave      149883 max      149883 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 149883
Ave neighs/atom = 37.47075
Neighbor list builds = 25
Dangerous builds not checked
Total wall time: 0:00:00
