Title :
Performance Evaluation of LAMMPS on Multi-core Systems
Author_Institution :
Nat. Inst. of Supercomput. & Networking, Korea Inst. of Sci. & Technol. Inf., Daejeon, South Korea
Abstract :
With the widespread use of multi-core processors, specialized applications requiring parallel processing can be run on general desktops. In this study, we measure and analyze the parallel performance of LAMMPS, a classical well-known molecular dynamics code, on single multi-core systems. In order to check the parallel efficiency on single machines, the various types of simulations with LAMMPS were performed with MPI and OpenMP. Although LAMMPS was run on a single machine, MPI based LAMMPS showed higher performance, because LAMMPS has been designed based on MPI and only some part of LAMMPS was parallelized with OpenMP. The preliminary experiments also showed that the memory sub-system affects the performance of LAMMPS.
Keywords :
chemistry computing; message passing; molecular dynamics method; multiprocessing systems; parallel processing; software performance evaluation; storage management; LAMMPS parallelization; LAMMPS performance evaluation; MPI; OpenMP; memory bandwidth; memory subsystem; molecular dynamics code; multicore processors; multicore systems; parallel efficiency; parallel performance analysis; parallel processing; single machine; Computational modeling; Dynamics; Force; High performance computing; Multicore processing; Performance evaluation; Software; LAMMPS; Molecular Dynamics; Multi-core System;
Conference_Titel :
High Performance Computing and Communications & 2013 IEEE International Conference on Embedded and Ubiquitous Computing (HPCC_EUC), 2013 IEEE 10th International Conference on
Conference_Location :
Zhangjiajie
DOI :
10.1109/HPCC.and.EUC.2013.117
