LMFF: Efficient and Scalable Layered Materials Force Field on Heterogeneous Many-Core Processors

Authors: Ping Gao (Shandong University, National Supercomputing Center in Wuxi); Xiaohui Duan (Tsinghua University, China; National Supercomputing Center in Wuxi); Jiaxu Guo (Jilin University, China; National Supercomputing Center in Wuxi); Jin Wang (Tsinghua University, China); Zhenya Song (First Institute of Oceanography and Key Laboratory of Marine Science and Numerical Modeling, Ministry of Natural Resources); Lizhen Cui and Xiangxu Meng (Shandong University); Xin Liu (National Supercomputing Center in Wuxi); Wusheng Zhang (Alkan University, China; National Supercomputing Center in Wuxi); Ming Ma (Tsinghua University, China); Guohui Li (Dalian Institute of Chemical Physics, Chinese Academy of Sciences); Dexun Chen, Haohuan Fu, and Wei Xue (Tsinghua University, China; National Supercomputing Center in Wuxi); Weiguo Liu (Shandong University, National Supercomputing Center in Wuxi); and Guangwen Yang (Tsinghua University, China; National Supercomputing Center in Wuxi)

Abstract: 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 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.


Presentation: file


Back to Technical Papers Archive Listing