By Rossen Apostolov and Richard Norman
Achieving peak scalability and performance of our software applications is a main goal of BioExcel. This is needed to enable the simulation of diverse biological systems, including massive 1 billion atom models, so as to understand their structure and function. New algorithms and methods are constantly being developed to push the boundaries of what is possible with the latest supercomputers. The importance of these developments was exemplified by the Gordon Bell Prize 2024 presented at the SuperComputing24 (SC24) conference in Atlanta, Georgia, USA.
The Gordon Bell Prize is awarded annually by the ACM and recognizes outstanding achievements in high performance computing. It highlights innovative applications that demonstrate exceptional performance and scalability on cutting-edge supercomputers. The prize often showcases breakthroughs with transformative impacts on science, engineering, and computational research. This year’s prize, “Breaking the Million-Electron and 1 EFLOP/s Barriers: Biomolecular-Scale Ab Initio Molecular Dynamics Using MP2 Potentials”, was awarded to an international team of Australian and American researchers together with AMD for advancing Molecular Dynamics simulations using exascale computing. They developed a method combining molecular fragmentation and MP2 perturbation theory, enabling accurate, large-scale biomolecular simulations. This achievement allowed simulations of over a million electrons at unprecedented speeds, scaling to an exaflop/s on the Frontier supercomputer. The work sets new benchmarks for computational efficiency and scalability in chemistry and biology and will contribute directly to novel research in drug development, biofuels, and materials science.
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