- By:
- Bagusetty, Abhishek; Panyala, Ajay; Vazquez-Mayagoitia, Alvaro; Holmen, John K; Harms, Kevin
- Page Number:
- 1-8
- Book Title:
- 2025 IEEE High Performance Extreme Computing Conference (HPEC)
- Publication Date:
- April 21, 2026
- Conference Name:
- 2025 IEEE High Performance Extreme Computing Conference (HPEC)
- Conference Location:
- Wakefield, Massachusetts, United States of America
- Conference Sponsor:
- IEEE
- View DOI Listing:
- https://doi.org/10.1109/HPEC67600.2025.11196330
Abstract
The exascale computing has brought unprecedented heterogeneity in node architectures, with systems such as Frontier and Aurora featuring diverse GPU accelerators, network connectivity among others. Ensuring performance portability across these platforms is a key challenge. To address this, we employ the SYCL programming model to develop portable, high-performance quantum chemistry workloads. As a representative application, we focus on the non-iterative Triples component of the coupled-cluster CCSD(T) method, a key driver in quantum chemistry. In this work, we report on our experience deploying SYCL-based implementations using both DPC++ and AdaptiveCPP across two flagship exascale platforms: OLCF Frontier with AMD MI250X GPUs and ALCF Aurora with Intel GPUs. Our results demonstrate that SYCL enables efficient, single-source implementations that scale to thousands of nodes, delivering performance on par with vendor-optimized HIP solutions. We highlight key insights into runtime behavior, kernel portability, and scaling characteristics, showing that SYCL offers a viable path for performance-portable computing.
