As of 31 March, 2022, the EU-funded coordination and support action FocusCoE has successfully completed its project activities, which have supported the European High-Performance Computing Centres of Excellence (HPC CoEs) by enhancing their interaction with industry, facilitating inter HPC CoE collaboration, and strengthening their position in the European HPC ecosystem. Moreover, FocusCoE broadened the promotion of EU HPC CoEs and their relevance inside and outside of the EU HPC ecosystem through a variety of compiled materials on HPC CoE activities including some for a non-technical audience. Lastly, FocusCoE created the HPC CoE Council (HPC3) and the central hub for CoE resources at hpccoe.eu, which will both continue supporting ongoing and future HPC CoEs to coordinate their efforts and reaching new stakeholders in European industry, research, and public administration.

Although the originally planned methods for supporting CoEs had to be modified due to the Covid-19 pandemic, the major objectives have borne fruit – realizing a great deal of cross-CoE collaboration and interaction. As an example, FocusCoE coordinated concerted outreach to industry by identifying and organizing participation in 11 sectorial events related to work being done by HPC CoEs. In all, the EU HPC CoEs are active in the domains of energy, computational (bio-)medicine, material science, engineering, computational chemistry, earth system modelling, and global challenges. FocusCoE also hosted workshops for the HPC CoEs addressing various aspects related to business development and best practices for industry outreach. Additionally, 6 CoE directed training events were organized around EU HPC training needs and best practices while trainings offered by HPC CoEs were promoted via a centralized CoE training registry. The Covid-19 related shift from in-person to virtual activities in the middle of the project also prompted FocusCoE to create template materials and guides for both in-person and virtual events, which will support current and upcoming EU HPC CoEs in a greater variety of activities in the future. Overall, these activities worked to increase awareness of and competence in HPC applications across the EU HPC ecosystem to ensure a robust user base for the HPC CoE software that will be used on the next generation of HPC machines.

“While each individual CoE has had a primary objective to prepare their community’s applications for Exascale computing,” says Project Coordinator Guy Lonsdale, “we have seen many benefits arising from cross-CoE collaborations and presenting a common strategic position with regards to the development of the EuroHPC ecosystem. I am pleased to see that FocusCoE played a key role in that.”

Public awareness and understanding of high-performance computing were strengthened through the creation of a variety of FocusCoE resources. Based on HPC CoE activities, FocusCoE selected success stories and use cases to illustrate the breadth of HPC CoE work to audiences unfamiliar with the EU HPC CoEs. Additionally, FocusCoE consolidated various HPC CoE contributions to addressing societal challenges for a non-technical audience. An article published in the first year of the Covid-19 pandemic explained how HPC CoEs working in everything from biomolecular modelling to materials science were helping combat the pandemic. More recently, an article on how HPC CoEs are helping to mitigate the consequences of climate change provided a non-technical explanation of work in novel materials for carbon capture, alternative sources of energy, and computer modelling to track urban air pollution.

The important role played by the HPC CoEs is illustrated by their continuation within the latest EuroHPC Joint Undertaking work programme. Accordingly, strategic collaboration among HPC CoEs will continue to be supported by FocusCoE activity through its creation of the HPC CoE Council, which is maintaining its independent operation after the end of the project. The unique one-stop-shop central hub of CoE information will also endure on the hpccoe.eu website. Going forward, many of the CoEs have the potential to contribute to the European objective of reducing global dependencies through their HPC-enabled tools supporting the development of new technologies and solutions, for example in the areas of renewable energy and new materials.

What does MAterials design at the eXascale have to do with climate change? Among other things, MaX is dramatically speeding up the search for materials that make more efficient, safer, and smaller lithium ion batteries: a field of study that has had little success despite decades of searching. The otherwise human intensive process of finding new candidate materials moves exponentially faster when conducted computationally on HPC systems. Using HPC also ensures that the human researchers can focus their experiments on only the most promising material candidates.

Continuing with the theme of materials discovery, did you know that it is possible to “capture” CO2 from the atmosphere? We already have the technology to take this greenhouse gas out of our air and put it back into materials that keep it from further warming the planet. These materials could even be a new source of fuel almost like a man-made, renewable oil. The reason this isn’t yet part of the solution to climate change is that it is too slow. In answer, the Novel Materials Discovery Centre of Excellence (NoMaD CoE) is working on finding catalysts to speed up the process of carbon capture. Their recent success story about a publication in Nature discusses how they have used HPC and AI to identify the “genes” of materials that could make efficient carbon-capture catalysts. In our race against the limited amount of time we have to prevent the worst impacts of climate change, the kind of HPC facilitated efficiency boost experienced by MaX and NoMaD could be critical.

Once one considers the need of efficiency, it starts to become clear what the Centre of Excellence for engineering applications EXCELLERAT might be able to offer. Like all of the EU HPC CoEs, EXCELLERAT is working to prepare software to run on the next generation of supercomputers. This preparation is vital because the computers will use a mixture of processor types and be organized in a variety of architectures. Although this variety makes the machines themselves more flexible and powerful, it also demands increased flexibility from the software that runs on them. For example, the software will need the ability to dynamically change how work is distributed among processors depending on what kind and how many a specific supercomputer has. Without this ability, the software will run at the same speed no matter how big, fast, or powerful the computer is: as if it only knows how to work with a team of 5 despite having a team of 20. Hence, EXCELLERAT is preparing engineering simulation software to adapt to working efficiently on any given machine. This kind of simulation software is making it possible to more rapidly design new airplanes for characteristics like a shape that has less drag/better fuel efficiency, less sound pollution, and easier recycling of materials when the plane is too old to use.

Another CoE using HPC efficiency to make our world more sustainable is the Centre of Excellence for Combustion (CoEC). Focused exclusively on combustion simulation, they are working to discover new non-carbon or low-carbon fuels and more sustainable ways of burning them. Until now, the primary barrier to this kind of research has been the computing limitations of HPC systems, which could not support realistically detailed simulations. Only with the capacity of the latest and future machines will researchers finally be able to run simulations accurate enough for practical advances.

Outside of the pursuit for more sustainable combustion, the Energy Oriented Centre of Excellence (EoCoE) is boosting the efficiency of entirely different energy sources. In the realm of Wind for Energy, their simulations designed for the latest HPC systems have boosted the size of simulated wind farms from 5 to 40 square kilometres, which allows researchers and industry to far better understand the impact of land terrain and wind turbine placement. They are also working outside of established wind energy technology to help design an entirely new kind of wind turbine.

In work also related to solar energy, the EoCoE Materials for Energy group is finding new materials to improve the efficiency of solar cells as well as separately working on materials to harvest energy from the mixture of salt and fresh water in estuaries. Meanwhile, the Water for Energy group is improving the modelling of ground water movement to enable more efficient positioning of geothermal wells and the Fusion for Energy group is working to improve the accuracy of models to predict fusion energy output.

EoCoE is also developing simulations to support Meteorology for Energy including the ability to predict wind and solar power capacity in Europe. Unlike our normal daily forecast, energy forecasts need to calculate the impact of fog or cloud thickness on solar cells and wind fluctuations caused by extreme temperature shifts or storms on wind turbines. Without this more advanced form of weather forecasting, it is unfeasible for these renewable but variable energy sources to make up a large amount of the power supplied to our fluctuation sensitive grids. Before we are able to rely on wind and solar power, it will be essential to predict renewable energy output in time to make changes or supplement with alternate energy sources, especially in light of the previously mentioned increase in extreme weather events.