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DTSTAMP:20250822T115807Z
LOCATION:Room 5.2D02
DTSTART;TZID=Europe/Stockholm:20250618T150000
DTEND;TZID=Europe/Stockholm:20250618T153000
UID:submissions.pasc-conference.org_PASC25_sess103_msa143@linklings.com
SUMMARY:Experiences with Using SYCL for NWChemEx on Exascale Supercomputer
 s
DESCRIPTION:Abhishek Bagusetty and Kevin Harms (Argonne National Laborator
 y)\n\nThe rise of exascale computing offers new possibilities for computat
 ional chemistry, particularly in modeling molecular systems. We examine th
 e integration of the Coupled Cluster with Single, Double, and Perturbative
  Triple excitations (CCSD(T)) method within the NWChemEx library, using SY
 CL and oneMKL to ensure portability and performance across exascale hardwa
 re. By leveraging oneAPI, we create a unified platform that targets hetero
 geneous systems, including CPUs, GPUs, and accelerators, without sacrifici
 ng maintainability or performance. Our work addresses the challenges of po
 rting, debugging, and optimizing algorithms for various exascale hardware 
 used in Department of Energy (DOE) facilities, including NVIDIA, AMD, and 
 Intel architectures. Using SYCL’s portability, we achieve efficient parall
 elization across these GPU architectures, ensuring scalability on platform
 s like NVIDIA A100, AMD MI250, and Intel Ponte Vecchio. Benchmarks on DOE 
 exascale systems demonstrate the efficiency and scalability of our approac
 h, highlighting the potential of SYCL to fully leverage exascale architect
 ures for next-generation quantum chemistry. This work is a key step toward
  developing exascale-ready computational chemistry software that is effici
 ent and portable across high-performance computing platforms.\n\nDomain: E
 ngineering, Computational Methods and Applied Mathematics\n\nSession Chair
 : Andrey Alekseenko (KTH Royal Institute of Technology, PDC Center for Hig
 h Performance Computing)\n\n
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