MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results: Invited Paper

著者: Lubomir Riha, Ada Böhm, Ondrej Vysocky, Filip Vaverka, Elisabetta Boella, Daniele Gregori, Mattia Paladino, Pietro Delugas, Oscar Baseggio, Stefano Baroni, Francesco Andreucci, Kaveh Haghighi Mood, Andreas Herten, Gregor Michalicek, Daniel Wortmann, Stefan Blügel, Pablo Ordejón, Federico N. Pedron, Jose Julio Gutierrez Moreno, Rogeli Grima Torres, Fabio Affinito, Mariella Ippolito, Paolo Giannozzi, Luigi Genovese, Fabrizio Ferrari-Ruffino, Ivan Carnimeo, Marc Sergent, Erwan Raffin, Ivan Girotto, Alberto García, Jan Jona Javorsek, Barbara Krasovec, Alja Prah, Sebastien Strban, Augustin Degomme, Cristiano Malica, Lorenzo Bastonero, Nicola Marzari, Nicola Spallanzani, Daniele Varsano, Andrea Ferretti, Elisa Molinari - Proceedings of the 22nd ACM International Conference on Computing Frontiers: Workshops and Special Sessions 2025 被引用: 1

The third phase of the MaX Centre of Excellence is designed to provide the European materials simulation community with the necessary tools to adapt to the technological advancements in massively parallel heterogeneous computing systems, enabling them to tackle previously unattainable scientific challenges.This paper outlines the primary goals of MaX-3: (i) Enhancing and developing lighthouse applications; (ii) Implementing exascale workflows, including the creation of workflow tools and foundational technologies; (iii) Overcoming technical challenges arising during benchmarking, deployment on EuroHPC systems, and CI/CD; (iv) Exploiting co-design technology and improving energy efficiency, including evaluating codes on new processing architectures related to European hardware development projects (EPI, EUPEX, etc) and assessing potential energy savings on EuroHPC production systems and new architectures.