Intel and Argonne National Laboratory are collaborating on the co-design and validation of exascale-class applications using graphics processing units (GPUs) based on Intel Xe-HP microarchitecture and Intel oneAPI toolkits. Developers at Argonne are tapping into Intel's latest programming environments for heterogeneous computing to ensure scientific applications are ready for the scale and architecture of the Aurora supercomputer at deployment.

"Our close collaboration with Argonne is enabling us to make tremendous progress on Aurora, as we seek to bring exascale leadership to the United States. Providing developers early access to hardware and software environments will help us jumpstart the path toward exascale so that researchers can quickly start taking advantage of the system's massive computational resources." -Trish Damkroger, Intel vice president and general manager of High Performance Computing.Delivering exascale computing will be a monumental achievement for the world and will need close collaboration between government, academia and industry. An exascale supercomputer requires not only the development of leading-edge physical hardware technologies, but also the necessary applications and system software to efficiently run on the supercomputer. These hardware and software programming environments allow researchers to prepare key application software that will eventually run on the Aurora system.

Researchers at the Argonne Leadership Computing Facility (ALCF) are currently using software development platforms based on Intel Xe-HP GPUs as part of the Aurora Early Science Program and Exascale Computing Project. The two programs are designed to prepare key applications, libraries and infrastructure for Aurora. Intel and Argonne teams are working together to co-design, test and validate several exascale applications.

Having access to Intel Xe-HP GPUs and development tools enables Argonne developers to perform software optimizations across Intel central processing units (CPUs) and GPUs and investigate scenarios that would be difficult to replicate in software-only environments. The Xe-HP GPUs offer a development vehicle to Intel Xe-HPC GPUs ("Ponte Vecchio") that will be used in the Aurora system.

"Our collaboration with Intel in the area of cross architecture code development is benefitting many of our developer teams," said Susan Coghlan, project director for Aurora at the ALCF. "This co-design approach has led to the software stack's quick maturation to production quality for execution on Aurora."

Researchers are leveraging Intel software development platforms to optimize application code to run efficiently on Intel GPUs. Examples of projects at the ALCF testing and validating exascale applications on Intel Xe-HP GPUs include:

• The EXAALT project, which enables molecular dynamics at exascale for fusion and fission energy problems.
• The QMCPACK project, which is developing Quantum Monte Carlo algorithms at exascale to improve predictions concerning complex materials.
• The GAMESS project, which is developing ab-initio fragmentation methods to more efficiently tackle challenges in computational chemistry, such as heterogeneous catalysis problems.
• The ExaSMR project, which is developing high-fidelity modeling capabilities at exascale for complex physical phenomena occurring within operating nuclear reactors to ultimately improve their design.
• The HACC project, which is developing extreme-scale cosmological simulations at exascale that will allow scientists to simultaneously analyze observational data from state-of-the-art telescopes to test different theories.

Intel oneAPI toolkits take advantage of hardware capabilities built into Intel processors, such as Intel AVX-512 and Intel DL Boost technology, along with features unique to Intel XPUs (CPUs, GPUs, FPGAs and accelerators).

Aurora developers now have access to Intel Xe-HP-based hardware and Intel oneAPI Toolkits. The gold release of Intel oneAPI Toolkits will ship in December and be available for free locally and in the Intel DevCloud. The Intel DevCloud allows developers to test code and workloads on a variety of Intel architectures. The Intel DevCloud recently expanded to include new Intel Xe GPU hardware. Access to Intel Xe-HP is available to select developers.