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

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 = 7 7 7
  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) = 3.103 | 3.103 | 3.103 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -5.200819       0             -5.200819      -4.5647906    
delete_atoms group all
Deleted 500 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
Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -6.0419499      0             -6.0419499     -4.2737827    
delete_atoms group all
Deleted 500 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
Per MPI rank memory allocation (min/avg/max) = 3.103 | 3.103 | 3.103 Mbytes
   Step          Temp          E_pair         E_mol          TotEng         Press     
         0   0             -6.4477578      0             -6.4477578     -1.5268553    
Total wall time: 0:00:00
