[lammps-users] Problem in Periodic Boundary Condition

Dear All:

I am tryning to simulate a system consisting of Si atoms and C60 molecules using tersoff potential. When I am using “boundary p p p” then the simulation goes fine. But as soon as I apply “boundary p p f” the simulation stops showing error "Lost atoms: original **** current **** ". The box length along Z direction is sufficiently large so that no atom is out of the box. Any suggestion is highly helpful.



How do you know you're not losing an atom(s) in the
non-periodic direction? Have you dumped the coords?
Have you done a visualization of the system near the time
an atom is lost?