Presentation
Performance of LAMMPS-SNAP in Different Runtime Environments
DescriptionLAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator) is a widely used molecular dynamics simulator. It is used here to simulate the high-pressure BC8 phase of carbon using the Spectral Neighbor Analysis Potential (SNAP). This simulation employs the Kokkos C++ performance portability layer for its inter-atomic potential calculations in SNAP on GPUs. We evaluate LAMMPS’ performance across different programming environments and MPI implementations on two leadership-class supercomputers, Perlmutter at NERSC and Frontier at OLCF. Additionally, we analyze performance trends within containerized environments. Our systematic empirical study assesses various configurations on these systems to provide insights and recommendations for optimizing application performance. This study aims to guide users in selecting the most effective setup for their application.
Authors
Event Type
ACM Student Research Competition: Graduate Poster
ACM Student Research Competition: Undergraduate Poster
Doctoral Showcase
Posters
TimeTuesday, 19 November 202412pm - 5pm EST
LocationB302-B305
TP
XO/EX