LMFF: efficient and scalable layered materials force field on heterogeneous many-core processors

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. When generic LMFF is ported to Intel Xeon Gold 6278C, 2X performance improvement is achieved. For the optimized SWLMFF, the overall performance improvement is nearly 200--330X compared to the original ILP and Tersoff potentials. And SWLMFF has good parallel efficiency of 95%-100% under weak scaling with 2.7 million atoms on a single process. The maximum atomic system simulated by SWLMFF is close to 231 atoms. And nanosecond simulations in one day can be realized.