[lammps-users] lammps-users Digest, Vol 37, Issue 19


I have reduced the timestep from 1.E-15 to 1.E-16. But it happens that after prolonged period of run, again it is showing lost atoms error. My in file have been attached with this mail. Is it problem in using tersoff potential or pbc ( p p f) or something else?

Thank you.

in.test (436 Bytes)


Since you are using “boundary p p f”, you have to ensure that atoms do not escape the box out the z-direction, otherwise, you’ll lose atoms. It appears that you’ve attempted to do this by setting the forces to zero on clump1. But that may not be working as you expect, and if it is working, it might not be working on both the upper and the lower boundary. I’d recommend that you visualize your simulation and see for yourself where and why atoms are leaving your box, and then remedy the situation.