I was trying to do cascade simulation for Fe with EAM potential using LAMMPS. But each time the simulation is getting aborted due to an error related with loss of atoms. I have used periodic boundary conditins as well as shrink wrapped b.c. Both times it ended with same error. I am using NVE ensemble, Nose-Hoover thermostat. Can anybody plz help me in this regard ? Can you post an example INPUT file for such kind of simulation?
Theoretical and Computational Studies Section
Materials Science Division
Indira Gandhi Centre for Atomic Research
Department of Atomic Energy,
Kalpakkam - 603 102 , Tamil Nadu
"Doubt Everything" - Karl Marx
- Your system is not setup correctly. The loss of atoms occurs generally when you have atoms flying off due to high repulsion in previous step. Look thought your system visually and see what is happening.
- Are you using correct units?