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 1 by 1 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 1 by 1 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) = 3.137 | 3.137 | 3.137 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 1 by 1 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) = 3.137 | 3.137 | 3.137 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 1 by 1 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) = 3.137 | 3.137 | 3.137 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6.4477578 0 -6.4477578 -1.5268553 Total wall time: 0:00:00