- Log In
Resources
IXPUG Annual Conference 2025 technical talk "Scaling Molecular Dynamics Simulations on Aurora with NAMD" presented by David Hardy, University of Illinois at Urbana-Champaign on April 15, 2025. Co-Authors: Eric Bohm, University of Illinois at Urbana-Champaign; Ke Yue, Intel Corporation; Wei Jiang, Argonne National Laboratory. Abstract: Molecular dynamics simulations serve as a bridge between structural data and biological function, offering an atomic-scale view of the mechanistic foundations of life. The parallel molecular dynamics application NAMD is capable of scaling simulations to tens of thousands of CPU cores and thousands of GPUs, providing a high-performance "computational microscope" to biomedical researchers that can leverage the capabilities of the Aurora supercomputer. The NAMD team in collaboration with Intel has been developing a oneAPI/SYCL code path to fully exploit the Intel Ponte Vecchio GPUs that power Aurora. In this presentation, we will review the past NAMD SYCL development efforts, show NAMD scaling benchmarks on Aurora, and discuss our ongoing work to improve single- and multi-node performance.
Event Name
IXPUG Annual Conference 2025
Keywords
IXPUG Annual Conference 2025,molecular dynamics,high performance computing,GPU computing,Intel oneAPI/SYCL,Intel Ponte Vecchio GPU,Aurora supercomputer