LAMMPS is one of the most popular Molecular Dynamic (MD) packages and is widely used in the field of physics, chemistry and materials simulation. Layered Materials Force Field (LMFF) is our expansion of the LAMMPS potential function based on the Tersoff potential and inter-layer potential (ILP) in LAMMPS. LMFF is designed to study layered materials such as graphene and boron hexanitride. It is universal and does not depend on any platform. We have also carried out a series of optimizations on LMFF and the optimization work is carried out on the new generation of Sunway supercomputer, called SWLMFF. Experiments show that our implementation is efficient, scalable and portable.
