Periodic Reporting for period 2 - MaX (Materials design at the eXascale)
Reporting period: 2017-03-01 to 2018-08-31
MaX is a user-driven European Centre of Excellence supporting developers and end-users of materials simulations, design and discovery. It focuses on enabling the best use and evolution of current HPC technologies by creating an open ecosystem of knowledge, capabilities, open software applications, data workflows, analytic tools and user-oriented services.
At the same time, MaX research is enabling the so-called ‘exascale transition’ in the materials domain, by producing the advanced software that will allow the best use of the ‘exascale hardware’ that will be available in a handful of years from now.
This project started in September 2015 and ended in August 2018. The MaX Centre of Excellence will continue in other forms: see www.max-centre.eu.
* Exascale-oriented work. To prepare for the exascale transition, MaX actions are threefold: i) refactoring the codes with different programming paradigms, ii) developing low level code-independent frameworks, to concentrate efforts on a common set of domain specific libraries; iii) implementing software-hardware co-design processes. As a result, MaX codes are considered now a benchmark by all top hardware companies, which include them into their development cycle; moreover, the impact of MaX codes towards green computing is now tangible as the first data in Europe on ‘energy to solution’ are now for the first time available for MaX flagship codes.
* Workflows, data management, high-throughput computing. At the basis of MaX workflows we have an innovative materials informatics infrastructure, Aiida, through a close collaboration with the Swiss project ‘Marvel’. Plugins were developed for all the MaX flagship codes. Workflows were also developed to produce automated benchmarking, crucial for the exascale transition and co-design. The same technology is exploited for data management, data analytics and data sharing, as well as for automatic protocols allowing to launch calculations on different HPC centers, a crucial step towards federation strategies. High throughput research is heavily relying on this technology. Examples of relevant impact are in the study of 2D materials exfoliation and in the design of solid state batteries.
* Serving end-users in industry and research. We facilitate use, data management and output control of codes by developing turn-key solutions based on the above-mentioned workflows.
In addition, the MaX Users Portal delivers services from code download to help-desk, advanced support, and consulting. Quantum-as-a-Service, a user-centered, easy-to-deploy and easy-to-execute VM-like service, allows effective transfer to SMEs industrial users. The MaX observatory has unfolded an “industry wish-list” from the dialogue with industrial end-users and pilot activities with four MaX “lead industrial users”, and developed best practices and workflows that will be made available also to other companies, especially SMEs.
* Training and education. MaX has invested a great effort in training: schools, workshops, contributions to Master and PhD courses, training through research in MaX laboratories received excellent evaluations from participants. In this way we contribute to the current needs of the scientific community and support the preparation of skilled workforce for the future.
MaX codes have become a crucial instrument also for HPC/software co-design in the EuroHPC. Some of the MaX codes are now routinely used as a benchmark by hardware companies in the design process. The knowledge emerging from this process is in turn transferred into the development of the codes, in a co-design, self-reinforcing process, in close collaboration with the whole EuroHPC ecosystem. The combination of these three issues - codes with their workflows, services and co-design – represents the knowledge base of MaX for the impact and the future of the CoE.