LAMMPS (2 Jun 2022)
# 3d Lennard-Jones melt - MDI engine script

units		lj
atom_style	atomic

lattice		fcc 1.0
Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
region		box block 0 1 0 1 0 1
create_box	1 box
Created orthogonal box = (0 0 0) to (1.5874011 1.5874011 1.5874011)
  1 by 2 by 2 MPI processor grid
mass		1 1.0

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 1 check yes

thermo_style    custom step temp pe etotal press vol
thermo          1

mdi             engine
delete_atoms group all
Deleted 0 atoms, new total = 0
  1 by 2 by 2 MPI processor grid
WARNING: No fixes with time integration, atoms won't move (../verlet.cpp:60)
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 0 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 = 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
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.109 | 3.109 | 3.109 Mbytes
   Step          Temp          PotEng         TotEng         Press          Volume    
         0   0             -6.7733681     -6.7733681     -6.2353173      592.27671    
         1   0             -6.7699814     -6.7699814     -6.2120481      592.27671    
         2   0             -6.7596844     -6.7596844     -6.1418368      592.27671    
         3   0             -6.7420029     -6.7420029     -6.0231905      592.27671    
         4   0             -6.7161132     -6.7161132     -5.8534999      592.27671    
         5   0             -6.6808361     -6.6808361     -5.6291449      592.27671    
         6   0             -6.6344152     -6.6344152     -5.3453369      592.27671    
         7   0             -6.5752633     -6.5752633     -4.9977496      592.27671    
         8   0             -6.502724      -6.502724      -4.5844158      592.27671    
         9   0             -6.4153971     -6.4153971     -4.103842       592.27671    
        10   0             -6.3153532     -6.3153532     -3.5633405      592.27671    
Total wall time: 0:00:02
