Periodic Reporting for period 2 - MaX (MAterials design at the eXascale. European Centre of Excellence in materials modelling, simulations, and design)
Berichtszeitraum: 2020-06-01 bis 2022-09-30
The search and discovery of new materials is a key component of technology development in all sectors: from information and communication to energy harvesting and storage; from health and environment to transportation and the whole of industrial manufacturing.
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.
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.
* Flagship codes. MaX revolves around a set of flagship codes, among the most used and successful in materials research worldwide: Their number of citations now exceeds 3500 per year, with tens of thousands of cumulative downloads. They base their predictivity and accuracy on a full quantum mechanical description of the material constituents, with complementary features concerning the choice of basis set, Hamiltonian, and algorithms for the key solvers. MaX has continued to restructure their design, so that independent program units now communicate via well designed and documented application program interfaces. Performance and portability of the codes are enhanced by optimising mathematical libraries and domain-specific libraries, addressing common tasks among codes. The improved software architecture boosts development, facilitates maintenance, and simplifies interfaces with other codes. Code developers now find it easier to implement improved algorithms or new capabilities, e.g. the calculation of new properties. The effort deployed by MaX over the past years has enabled all MaX codes to run on heterogeneous (GPU accelerated) architectures, as those relevant to EuroHPC.
* 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.
* 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.
Thanks to the collaboration between code developers, experts from HPC centres, and advanced users in the materials domain, MaX progressed well beyond the state of the art in HPC. For instance, MaX codes can now run multi-petaFlop real-life calculations (not just test routines, but complete workflows yielding results of scientific relevance) on a variety of different HPC architectures notably including GPU-accelerated machines (as relevant to EuroHPC), 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. As such, MaX is positioned as a key player in the future of the European HPC as a whole.
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.
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.