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.
MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results: Invited Paper / Riha, L.; Böhm, A.; Vysocky, O.; Vaverka, F.; Boella, E.; Gregori, D.; Paladino, M.; Delugas, P.; Baseggio, O.; Baroni, S.; Andreucci, F.; Mood, K. H.; Herten, A.; Michalicek, G.; Wortmann, D.; Blügel, S.; Ordejon, P.; Pedron, F. N.; Gutierrez Moreno, J. J.; Grima Torres, R.; Affinito, F.; Ippolito, M.; Giannozzi, P.; Genovese, L.; Ferrari Ruffino, F.; Carnimeo, I.; Sergent, M.; Raffin, E.; Girotto, I.; Garcia, A.; Javoršek, J. J.; Krašovec, B.; Prah, A.; Strban, S.; Degomme, A.; Malica, C.; Bastonero, L.; Marzari, N.; Spallanzani, N.; Varsano, D.; Ferretti, A.; Molinari, E.. - 2:(2025), pp. 150-156. ( CF '25 - 22nd ACM International Conference on Computing Frontiers: Workshops and Special Session Cagliari, Italy May 28th-30th, 2025) [10.1145/3706594.3727577].
MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results: Invited Paper
Molinari E.
2025
Abstract
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.
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