@marya there are several problems with your post.
Please read guidelines and suggestions for posting questions about LAMMPS
- you didn’t choose the correct category (you have questions about LAMMPS and not about the Materials Project)
- your copied input does not format correctly because you didn’t quote it correctly
- you are using “slang” (i.e. abbreviations and terms that may be unfamiliar to a general audience)
- you were obviously having some problems with your calculation. Why don’t you just describe what happened and why you are not happy with this. It will also help if you provide complete information to reproduce your issue. Asking for general best practices for a specific case is not easy to answer and it is often difficult to even understand what your problem is