Student Cluster Competition 2017, Team Peking University: Reproducing vectorization of the Tersoff multi-body potential on the Intel Broadwell architecture

Höhnerbach et al. [1] proposed a general optimization method for the multi-body potential problem by exploiting vectorization on various of architectures using LAMMPS. As a task of the Student Cluster Competition in The International Conference for High Performance Computing, Networking, Storage and Analysis (SC17), we tried to reproduce the optimizations proposed in the paper. The molecular dynamics simulation of crystalline silicon is performed with LAMMPS on both our own single-node Intel Xeon machine and the cloud resource. The accuracy of the computation results is examined. The performance of the optimized program is compared with the original version to study the effectiveness and the scalability of the proposed optimization.