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BioExcel Deliverable D1.4 - Long-term hardware software assessment for pilot applications and general community

Abraham, Mark; Bauer, Paul; Blau, Christian; Lindahl, Erik; Netzer, Gilbert; Laure, Erwin; Trellet, Mikael; Melquiond, Adrien; Ippoliti, Emiliano; Gapsys, Vytautas

Future software and hardware development will have a significant impact on all areas of scientific computing including the Life Sciences. Upcoming extreme-scale compute platforms will offer great opportunities for tackling important, large- scale scientific questions. In this document we update our previous analysis of the pre-exascale landscape from the perspective of biomolecular simulation software, including the pilot codes of BioExcel. These are largely unchanged from our previous deliverable 1.3 in this area, and so this report takes the form of an update to that report. Our findings are generally unchanged, and already well publicized among the European HPC stakeholders via several working groups which are involved in the development of EuroHPC, the newly updated PRACE Scientific Case, the ETP4HPC Strategic Research Agenda, and the EXDCI ( project in which BioExcel is leading the Life Science working group.

Bio-molecular simulation scientists in industry and academe require effective and usable simulation software that runs well on the hardware resources they can access now. This software must be portable to emerging platforms, because we cannot afford to replace it to run well at the exascale. When we achieve this, we will be able to support the design of new drugs on scales impossible today, obtain better understanding of biochemical pathways, and open new doors for further innovation. This deliverable gives an overview of what we currently see as potential directions and then implementation plans for each of the pilot codes that will suit those directions.

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