Periodic Reporting for period 2 - MaX (MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design)
Okres sprawozdawczy: 2020-06-01 do 2022-09-30
MaX enables the understanding and design of material properties, and the accelerated discovery of new materials, by combining the predictive power of quantum mechanical simulations with the performance, data capacity and energy sustainability of new and emerging High-Performance Computing (HPC) technologies. In this way, increasingly complex materials behaviour can be investigated with increasing accuracy by computational experiments: This will reduce the time-to-market and cost of materials innovation, and will allow for radically new strategies to substitute, complement and support experimental approaches.
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 and high-throughput 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 for the best use of pre- and exascale HPC architectures.
The present MaX project started in December 2018, after a previous triennial phase started in 2015. A 3 min introductory video for the general public is available at www.max-centre.eu/max-nutshell. For more information, see www.max-centre.eu.
* Exascale-oriented work. Beside code refactoring, MaX has prepared the exascale transition by implementing software-hardware co-design processes. As a result, MaX codes and software components are now considered benchmarks and co-design vehicles by many top hardware companies (notably including NVIDIA, AMD, INTEL, ARM, ATOS, SiPearl), which include them into their development cycle. Moreover, MaX collaborates with European initiatives such as EPI and EUPEX in the context of EuroHPC.
* Workflows, data management, high-throughput computing. MaX enabled the creation of workflow solutions through its innovative materials informatics infrastructure (based on AiiDA and MaterialsCloud) developed in collaboration with the Swiss project ‘Marvel NCCR’. The number of plugins and workflows continues to grow rapidly. Workflows were developed and used to enable the computation of complex materials properties, in a reliable, robust, and reproducible way. The same technology is exploited for data management, data analytics, and data sharing, as well as for automatic protocols allowing one to launch calculations on different HPC centres, a crucial step towards federation strategies. High throughput research is heavily relying on this technology.
* Serving end-users in industry and research; addressing the skills gap. We facilitate use, data management and deployment of MaX (and beyond) codes by developing turn-key solutions based on the above-mentioned workflows. In addition, MaX delivers services ranging from community support, to help-desk and consulting. The number of services, especially high-level consulting, has been increasing largely, also in view of the scalable procedure put in place. MaX has invested a great effort in training for both code developers and users, contributing to the current needs of the scientific community and supporting the preparation of skilled workforce for the future: hands-on schools, workshops, hackathons, contributions to Master and PhD courses, training through research in MaX laboratories received excellent evaluations from participants. MaX has reacted to the Covid pandemics by launching on-line activities such as webinars and virtual hands-on training. A webinar series presenting recent developments of (GPU-enabled) MaX codes has been especially successful. After the pandemics most of the events went on with mixed mode (in presence + virtual), allowing for an even larger impact of MaX training, as witnessed by the large number of person-days of training delivered.
MaX codes have become a crucial instrument also for HPC/software co-design in the EuroHPC framework. Some of the MaX codes are now routinely used as co-design vehicles and benchmark reference 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.