[lammps-users] pppm error

I am running a simulation using pppm, and I always got this error:
"ERROR: Out of range atoms - cannot compute PPPM"

However, when I used the restart file that's created from that run and continue the simulation, it worked fine again. Does anybody know what may have caused this problem? Thanks in advance.


One possibility is that your box size changed a lot during the
simulation. When you restart, the processors are remapped to
the box and if the layout is now different, then the criteria
for how far the PPPM grid can extend will be different.

In general, you should not get this error unless you are not
re-neighboring often enough, or some atom(s) are moving too
far to due to bad physics, timestep, etc.