[lammps-users] Lost atoms error - possible reasons?

Dear all,

could you share your experience what reasons cause the "lost atoms" error?
It seems to be connected with the relatively large values of timestep.
Can this error be due to the MPI-layer issues?

Thank you.



These "lost atoms" errors are generally indicative of
a situation in the simulation where atoms get too
close together and huge repulsive forces are
generated, shooting one or more atoms way out of the
box. So, yes, a time step that is too large can cause
this. Bad initial configurations can also cause this

I don't think it has anything to do with MPI-layer