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MaX European Centre of Excellence (CoE): Leading the path to materials design and beyond Exascale in Europe

As we enter into our six month of activity MaX - “MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design”, supported by the European Union’s Horizon 2020 programme and funded under the H2020-INFRAEDI-2018 call, we are making progress in the field of pre-exascale and exascale computers expected in Europe in 2020 to meet the demands from a large and growing base of researchers committed to materials discovery and design.

Fundamental Research

The growing challenges that lie ahead for the fourteen-partner-strong consortia lie in the co-design activities to ensure that future HPC architectures are well suited for materials domain applications and vice-versa. The project, through its ambitious work plan, looks to widen the access to codes, provide workflows and turn-key solutions to empower user communities in materials simulations. This second phase fosters the engagement and know-how of users communicating in industry and academia. Moreover, the second phase has added members to the original consortia, key players in open source community codes and Tier-0 supercomputing centres, complementing the partnership with strengthened technology and training components. Prof. Elisa Molinari, MaX Director at CNR Nano at Modena (IT), enthusiastically highlights that: “The MAX Centre of Excellence will pave the way for the transition to and beyond exascale technologies by bringing the most successful and the most widely used open-source, community codes in quantum simulations of materials to the exascale and by adopting a sustainable software development strategy to deal with the sudden technological disruptions to be expected in the coming years.” This strategy will allow building capacity, competence and services that can be transitioned to large and small enterprises, and to other research and academic communities, fostering the entire HPC ecosystem in Europe and reducing the costs and barriers preventing its full exploitation. Over the following months MAX CoE will build on the successful experience, synergy, and community of the centre which focused on the following results and gravitated around three paramount goals: enabling the transition of materials’ codes to exascale, the convergence of HPC, HTC and HPDA, and transition to the pivotal role of co-design in hardware and software. MaX involvement on 1st HPC CoE Assembly On the 21st February 2019 in Frankfurt, MaX sat in prime position, together with all European HPC CoEs, as they came together on the 1st EU HPC CoE General Assembly to discuss cross-community collaboration, common training activities and concerted outreach to support industry. The event allowed EU HPC CoEs to collaboratively define the main mutual objectives: >create a platform to allow HPC CoEs to collectively define an overriding strategy (EU HPC Federal Assembly), >support HPC CoEs to achieve enhanced intersection with industry/SMEs, concerted action on the training, >promote the set of European CoEs. Also identified the strategy for contributions to the EU HPC Ecosystem and plan its implementation. Synergies with the European Open Science Cloud (EOSC) The 2nd edition of the EOSC-hub Week that was held on 10-12 April in Prague, Czech Republic, provided the opportunity to explore the collaboration and seek to understand the synergies and the complementarities on which both EOSC-Hub and the HPC CoEs can capitalise on for mutual benefit to how EOSC-hub can further support HPC CoEs activities. Giovanni Pizzi (EPFL) presented MaX and introduced the “Pathways for EOSC-hub and MaX collaboration” on the 11th of April panel. Also, showcase how MaX is seamlessly integrating with EOSC and how AiiDA and Materials Cloud tools are paving the way of the new computational materials science and to grant streamlined access to HPC. Collaboration with the HPC community EuroHPC SummitWeek 2019 gathered all relevant EU HPC stakeholders, from technology suppliers and HPC infrastructures to scientific and industrial HPC users in Europe, held in Poznan, Poland from 13-17 May. Elisa Molinari joined the event with Carlo Cavazzoni (CINECA) and Dirk Pleiter (Juelich) who provided a talk on the “Co‐Design Workshop” session about the challenges on applications and technical requirements for the exascale era. Besides, Sebastiaan Philippe Huber (EPFL) showcased MaX’s outcomes in the “1st European Communities Workshop on Exascale Computing Focus on High-Performance Data Analytics”

Keywords

MaX, Materials design at the Exascale, MaX CoE

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