LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors
SessionMaterials Science
Event Type
Paper
Applications
TP
TimeWednesday, 17 November 202111:30am - 12pm CST
Location220-221
DescriptionLAMMPS 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 and inter-layer potential (ILP) force fields 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 implemented SWLMFF. The optimization work is carried out on the new generation of Sunway supercomputer, and the experiments show that our implementation is efficient, scalable, and portable.
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