This repository contains a minimum working example for the MEAD procedure described in Karewar et al. (2024).
To run the scripts you will need:
- The LAMMPS software
- A Python interpreter accessible through the shell
- The Ovito Python library and the numpy Python library
- The KIM package compiled in your LAMMPS executable (optional for general cases)
- The kim-api-collection-management and models that you want to use (optional for general cases)
The way the example work is first by creating an simple FCC surface through the in.create.lmp script. That is:
lmp -i in.create.lmp
And then execute the main MEAD script:
lmp -i in_MEAD.lmp
The script calls the two python scripts from LAMMPS instance and dumps the growing surface in successive files dump.N.lammpstrj with N being the loop index.
These examples can be edited to be compatible with any model you would like to use.