Report

Teaser, summary, work performed and final results

Periodic Reporting for period 1 - MaX (Materials design at the eXascale)

Teaser

Today the materials search process, which is mostly experimentally based, could be speeded up by efficiently searching for new materials through computer simulations. This would bring down the time-to-market, cut costs, and allow radically new strategies. The increasing...

Summary

Today the materials search process, which is mostly experimentally based, could be speeded up by efficiently searching for new materials through computer simulations. This would bring down the time-to-market, cut costs, and allow radically new strategies. The increasing accuracy and predictive power of simulations, combined with increasing performance, data capacity and energy sustainability of High-Performance Computing (HPC) technologies, enable a paradigm shift in materials design and discovery: increasingly complex materials behaviour will be addressed by easily accessible and easy-to-use computational experiments.

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.

Work performed

* Flagship codes. MaX is centered around a few flagship codes, among the most used and successful globally in materials research, that base their predictivity and accuracy on a full quantum mechanical description of the material constituents. MaX has rationalized their design into three distinct levels: math and domain specific libraries (DSL), ‘quantum engines’, and calculation of the desired materials properties. Within this scheme, independent program units now communicate via well designed and documented application program interfaces (API). Performance and portability of the codes are enhanced by optimizing mathematical libraries and extending the concept to DSL, addressing common tasks among codes. The improved software architecture boosts development, facilitates maintenance, and simplifies interfaces with other codes. This has already helped interactions with independent software vendors: e.g. the open-source MaX code Quantum ESPRESSO is now also integrated into a commercial software (by Schrödinger Inc.), increasing its impact in industry.
The restructuring effort on four MaX flagship codes was prized by about 9500 downloads of the latest MaX releases (over 23000 in the whole MaX period!). Of special relevance was the first open-source of the SIESTA code, now available under GPL.

* 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 ‘energy to solution’ first data in Europe on MaAX flagship codes are now for the first time available.

* 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, is under development and will allow 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, with excellent evaluations from participants. Training through research in MaX laboratories, one of the new MaX services, has already involved 20 trained researchers from both industry and academia. In this way we contribute to the current needs of the scientific community and support the preparation of skilled workforce for the

Final results

MaX was sofar mostly concentrated on software development, integration and workflows to improve code harmonization and usability, and to prepare the path towards the exascale. Thanks to the collaboration between code developers, experts from HPC centers, and advanced users in the materials domain, we have progressed well beyond the state of the art in HPC: e.g. we now run multi-petaFlop real-life calculations (not just test routines, but complete workflows yielding results of scientific relevance), and are getting closer to the exascale target in many respects. It is fair to say that Europe is at the forefront of global developments in HPC applications in the field of materials, and MaX is contributing significantly to this achievement. By strengthening this position, MaX can play a role for the future of European HPC as a whole.

The advancement of this strong technological basis is and will be a key component of MaX strategy. At the same time, we are aware that the diffusion of technology is a crucial element for EU competitiveness.
So the challenge is also to transfer the knowledge accumulated in MaX, in terms of advancement and code legacy, to the society at large. The first period of MaX was similar to charging a spring: we prepared MaX (internal processes, User Portal, communication channels, brand, etc.) to be ready for its second part, in which its energy is released through a much larger research, technological and entrepreneurial ecosystem. We expect that the new Quantum-as-a-Service (QaaS) platform will catalyse new users and leverage the user base of MaX Users Portal.

In the meanwhile MaX codes will become even more a crucial instrument for HPC/software co-design. This is in fact a very relevant goal already reached by MaX: 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. The combination of these three issues - codes with their workflows, services as QaaS and co-design – represents the knowledge base of MaX on which leveraging the impact and the future of the CoE.

Website & more info

More info: http://www.max-centre.eu/.