LAMMPS (17 Feb 2022)
# 3d Lennard-Jones melt - MDI driver script

variable	x index 5
variable	y index 5
variable	z index 5

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 $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 (8.397981 8.397981 8.397981)
  1 by 1 by 3 MPI processor grid
create_atoms	1 box
Created 500 atoms
  using lattice units in orthogonal box = (0 0 0) to (8.397981 8.397981 8.397981)
  create_atoms CPU = 0.001 seconds
mass		1 1.0

velocity	all create 1.44 87287 loop geom

neighbor	0.3 bin
neigh_modify	delay 0 every 1 check yes

# NVE
fix		1 all nve
# NPT
#fix             1 all npt temp 1.0 1.0 0.1 iso 1.0 1.0 1.0

fix             2 all mdi/aimd
fix_modify      2 energy yes virial yes

thermo_style    custom step temp pe etotal press vol
thermo          1

run             5
WARNING: No pairwise cutoff or binsize set. Atom sorting therefore disabled. (../atom.cpp:2141)
WARNING: Communication cutoff is 0.0. No ghost atoms will be generated. Atoms may get lost. (../comm_brick.cpp:209)
Per MPI rank memory allocation (min/avg/max) = 2.297 | 2.297 | 2.297 Mbytes
Step Temp PotEng TotEng Press Volume 
       0         1.44   -6.7733681   -4.6176881   -5.0221006    592.27671 
       1    1.4377309   -6.7699814   -4.6176981   -5.0007431    592.27671 
       2     1.430825   -6.7596844   -4.6177394   -4.9363501    592.27671 
       3    1.4189655   -6.7420029   -4.6178116   -4.8276957    592.27671 
       4    1.4016029   -6.7161132   -4.6179137   -4.6726332    592.27671 
       5    1.3779738   -6.6808361   -4.6180094    -4.468186    592.27671 
Loop time of 0.00315597 on 3 procs for 5 steps with 500 atoms

Performance: 684416.574 tau/day, 1584.298 timesteps/s
99.5% CPU use with 3 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    | 1.769e-05  | 3.7059e-05 | 4.7808e-05 |   0.0 |  1.17
Output  | 0.00011556 | 0.00015516 | 0.00021954 |   0.0 |  4.92
Modify  | 0.002819   | 0.0028366  | 0.0028599  |   0.0 | 89.88
Other   |            | 0.0001272  |            |       |  4.03

Nlocal:        166.667 ave         200 max         150 min
Histogram: 2 0 0 0 0 0 0 0 0 1
Nghost:        55.3333 ave          92 max          32 min
Histogram: 1 1 0 0 0 0 0 0 0 1
Neighs:              0 ave           0 max           0 min
Histogram: 3 0 0 0 0 0 0 0 0 0

Total # of neighbors = -3
Ave neighs/atom = -0.006
Neighbor list builds = 0
Dangerous builds = 0
Total wall time: 0:00:00