Contribution to a conference proceedings

FZJ-2025-05065

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png MaX - Materials design at the exascale - a EuroHPC Centre of Excellence: Recent selected results

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.FZJ* ; Herten, A.FZJ* ; Michalicek, G.FZJ* ; Wortmann, D.FZJ* ; Blügel, S.FZJ* ; 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.

2025
ACM New York, NY, USA

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Please use a persistent id in citations: doi:10.1145/3706594.3727577  doi:10.34734/FZJ-2025-05065

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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Contributing Institute(s):

1. Jülich Supercomputing Center (JSC)
2. Quanten-Theorie der Materialien (PGI-1)

Research Program(s):

1. 5112 - Cross-Domain Algorithms, Tools, Methods Labs (ATMLs) and Research Groups (POF4-511) (POF4-511)
2. 5122 - Future Computing & Big Data Systems (POF4-512) (POF4-512)
3. 5211 - Topological Matter (POF4-521) (POF4-521)
4. MaX - MAterials design at the eXascale (101093374) (101093374)
5. ATML-X-DEV - ATML Accelerating Devices (ATML-X-DEV) (ATML-X-DEV)

Appears in the scientific report 2025

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