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Research Class: The challenges of the upcoming exascale supercomputing era in computational biochemistry

Datum održavanja: 26. siječnja 2022. u 14:30 sati u prostoriji O-357 i putem alata BigBlueButton
Predavač: doc. dr. sc. Vedran Miletić, Grupa za aplikacije i usluge na eksaskalarnoj istraživačkoj infrastrukturi, Odjel za informatiku, Sveučilište u Rijeci
Naziv predavanja: The challenges of the upcoming era of exascale supercomputing


The beginning of the new era in supercomputers is expected in June 2022 with the arrival of the first batch of exascale supercomputers to the
TOP500 list. Compared to existing petascale supercomputers, such computers require the use of more complex software models and algorithms to make optimal use of all available computing resources. In the last ten years, several partnerships and projects have been launched to develop and adapt software for the "exascale era", examples of which are the German Software for Exascale Computing (SPPEXA), the American Exascale Computing Project (ECP), the European European High-Performance Computing Joint Undertaking (EuropHPC JU), and Croatian High performance scalable algorithms for future heterogeneous distributed computing systems (HybridScale). Specifically, in the SPPEXA programme, progress has been made with adapting many software packages for the expected exascale supercomputer architectures, including the popular open-source molecular dynamics (MD) simulation software GROMACS.

The talk will cover what is known about the architectures of supercomputers that are expected to appear on the list during 2022 as well as hardware and software developments in the area of high performance computing by AMD, Intel, NVIDIA (Mellanox), ARM, and other companies. The specific focus will be on potential for further development of the molecular dynamics simulation algorithms in GROMACS and the expected impact of these developments on the larger ecosystem of computational biochemistry tools.

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