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 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 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 = 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) = 3.144 | 3.144 | 3.144 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: 0:00:00