I am doing a test calculation for Fe system using REAX package in LAMMPS. *The simulation ran well without any error when I used a 10 x 10 x 10 supercell of bcc-Fe system *(i.e. 2000 atoms).
Now keeping all other parts in the input file same, /*I just changed the system size. This time I used a 50 x 50 x 50 supercell of bcc Fe (250000 atoms). This time the run aborted with the following error :*/
Apparently the geometry of the large simulation is different. Nothing
strange about that. Try increasing mbonddef and see what happens.