I started using a newer version of LAMMPS last November and stumbled across this message for simulations
that had previously completed. I have added additional dumps to capture the image flags ix, iy, iz. It appears to me
my molecule is not rotating or translating through multiple MD cells and I do use
periodic boundary conditions for all three dimensions. So I believe my image flags are not overflowing and my initial
geometry is all located in MD cell 0,0,0 as defined by each atom’s image flag.
I was interested in finding what other conditions could cause the message to be displayed? I use the CFF91 force field
and I have several terms and cross-terms that do not have parameters. Without any resistance to forces caused by kinetic energy
in conjunction with zero valued potential energy constants creating a “wet spaghetti” molecule I could have an atom that moves
further within the MD cell than it should causing the message?
What other conditions should I be aware of?
Thanks in advance!