Centres of Excellence in HPC Applications

Nine new Centres of Excellence (CoEs) for computing applications were selected following the recent EC call under e-Infrastructures. They will help strengthen Europe’s leadership in HPC applications and cover important areas, providing services such as: developing, optimising (including if needed re-design) and scaling HPC application codes towards peta and exascale computing; testing, validating and maintaining codes and managing the associated data; quality assurance; co-design of hardware, software and codes; consultancy to industry and SMEs; research in HPC applications; and addressing the skills gap in computational science. FocusCoE will contribute to the success of the EU HPC Ecosystem and the EuroHPC Initiative by supporting the EU HPC CoEs to more effectively fulfil their role within the ecosystem and initiative.

A short description of each CoE can be found here:

BioExcel 2ChEESECompBioMedE-CAMEoCoE-IIESiWACE2EXCELLERATHiDALGOMaXPOP 2

The European Centre of Excellence for Bimolecular Research (BioExcel) is operating towards advancement and support of the HPC software ecosystem in the life science domain. Research and expertise covers structural and functional studies of the main building blocks of living organisms (proteins, DNA, membranes etc.) and techniques for modelling their interactions ranging from quantum to coarse-grained models up to the level of a single cell. Work in the centre is focused on

1) improving the performance and scalability of major simulation packages for more efficient usage of HPC resources,

2) improving the usability of existing and devising new workflows and environments with associated data integration,

3) competence-building among both academia and industry through extensive training programs and promotion of best practices.

The CoE consortium is dedicated to establishing the centre as a long-term support structure for the needs of academic/non-profit and industrial users (pharmaceutical, chemical and food industries); ISVs and academic code developers; national and commercial resource providers.

 

ChEESE will harness European institutions in charge of operational monitoring networks, tier-0 supercomputing centers, academia, hardware developers and third-parties from SMEs, Industry and public-governance. The scientific ambition is to prepare 10 flagship codes to address Exascale Computing Challenging (ECC) problems on computational seismology, magnetohydrodynamics, physical volcanology, tsunamis, and data analysis and predictive techniques for earthquake and volcano monitoring. ChEESE will promote and facilitate the integration of HPC services to widen the access to codes to the Solid Earth users community. Finally, ChEESE aims at acting as a hub to foster HPC across the Solid Earth Community and related stakeholders and to provide specialized training on services and capacity building measures.

 

Computational Methods, based on human biology, are now reaching maturity in the biomedical domain, rendering predictive models of health and disease increasingly relevant to clinical practice by providing a personalized aspect to treatment. Computer based modelling and simulation is well established in the physical sciences and engineering, where the use of high performance computing (HPC) is now routine. CompBioMed is a user-driven Centre of Excellence in Computational Biomedicine, to nurture and promote the uptake and exploitation of high performance computing within the biomedical modelling community. Our user communities come from academia, industry and clinical practice.

The overall objective of E-CAM is to create, develop and sustain a European infrastructure for computational science applied to simulation and modelling of materials and of biological processes of industrial and societal interest. To achieve its objective, E-CAM uses the following three complementary instruments: (1) development, testing and dissemination of modular software targeted at end-user needs. Software modules developed in the context of E-CAM are documented at https://e-cam.readthedocs.io; (2) advanced training of current and future academic and industrial researchers in this area. The material developed in E-CAM can be accessed on line at training.e-cam2020.eu; (3) multidisciplinary, coordinated, top level discussions to support industrial end users (both large multinationals and SMEs) in their use of simulation and modelling.

Our approach is focused on four scientific areas, critical for high-performance simulations relevant to key societal and industrial challenges, ranging from the design of safe and cost effective new materials and drugs to energy research. These areas are classical molecular dynamics, electronic structure calculations, quantum dynamics and meso- and multiscale modelling. E-CAM develops new scientific ideas and transfers them to algorithm development, optimisation, and parallelization in these four respective areas, and delivers the related training.

E-CAM is built around the scientific community of CECAM (Centre Européen de Calcul Atomique et Moléculaire), and is a partnership of 16 CECAM nodes, 3 PRACE Centres, 12 industrial partners and 1 Centre for Industrial Computing (the Hartree Centre). Our training and software development activities are spread across Europe at the different node locations.

The Energy Oriented Center of Excellence (EoCoE) will use the prodigious potential offered by the ever-growing computing infrastructure to foster and accelerate the European transition to a reliable and low carbon energy supply. EoCoE will assist the energy transition via targeted support to four carbon-free energy pillars: Meteorology, Materials, Water and Fusion, each with a heavy reliance on numerical modeling.

These four pillars will be anchored within a strong transversal multidisciplinary basis providing high-end expertise in applied mathematics and HPC.

The path towards exascale computing holds enormous challenges for the community of weather and climate modelling regarding portability, scalability and data management that can hardly be faced by individual institutes. ESiWACE2 will therefore link, organise and enhance Europe’s excellence in weather and climate modelling to (1) enable leading European weather and climate models to leverage the performance of pre-exascale systems with regard to both compute and data capacity as soon as possible and (2) prepare the weather and climate community to be able to make use of exascale systems when they become available. To achieve this goal, ESiWACE2 will (a) improve throughput and scalability of leading European weather and climate models and demonstrate the technical and scientific performance of the models in unprecedented resolution on pre-exascale EuroHPC systems, (b) evaluate and establish new technologies such as domain specific languages and machine learning for use in weather and climate modelling, (c) enhance HPC capacity via services to the weather and climate community to optimize code performance and allow model porting, (d) improve the data management tool chain from weather and climate simulations at scale, (e) foster co-design between model developers, HPC manufacturers and HPC centres, and (f) strengthen interactions of the community with the European HPC Eco-system. ESiWACE2 will deliver configurations of leading models that can make efficient use of the largest supercomputers in Europe and run at unprecedented resolution for highquality weather and climate predictions. This will be a beacon for the community in Europe and around the world. ESiWACE2 will develop HPC benchmarks, increase flexibility to use heterogeneous hardware and co-design and provide targeted education and training for one of the most challenging applications to shape the future of HPC in Europe.

The European Centre of Excellence for Engineering Applications EXCELLERAT brings together the necessary European expertise to establish a Centre of Excellence in Engineering with a broad service portfolio, paving the way for the evolution towards EXASCALE. All within the frame of the European HPC Strategy realization just pushed forward with the activities on the EuroHPC Joint Undertaking. To fulfil its mission, EXCELLERAT will base on six carefully chosen reference applications (Nek5000, Alya, AVBP, Fluidity, FEniCS, Flucs), which were analysed on their potential to support the aim to achieve EXASCALE performance in HPC for Engineering. Thus, they are promising candidates to be executed on the Exascale Demonstrators, Pre-Exascale Systems and Exascale Machines.

Developing evidence and understanding concerning Global Challenges and their underlying parameters is rapidly becoming a vital challenge for modern societies. Various examples, such as health care, the transition of green technologies or the evolution of the global climate up to hazards and stress tests for the financial sector demonstrate the complexity of the involved systems and underpin their interdisciplinary as well as their globality. This becomes even more obvious if coupled systems are considered: problem statements and their corresponding parameters are dependent on each other, which results in interconnected simulations with a tremendous overall complexity. Although the process for bringing together the different communities has already started within the Centre of Excellence for Global Systems Science (CoeGSS), the importance of assisted decision making by addressing global, multi-dimensional problems is more important than ever. Click for more information.

The Materials design at Exascale (MaX) center of excellence aims to disenthrall the EU leadership in materials modelling, simulations, discovery and design. Materials are crucial to scientific and technological change and industrial competitiveness, as well as to tackle key societal challenges – from energy and environment, to health care, information and communications, industrial processes and manufacturing, safety and transportation. The increasingly high accuracy and predictive power of computer simulations, combined with the increasingly higher levels of computing and storage capacity of HPC technologies, nowadays enables a paradigm shift in material design and discovery, in which ever increasingly complex material behaviour will be addressed by easily accessible, interdisciplinary, easy-to-use computational experiments.

To drive this transition, MaX focuses on creating an ecosystem of capabilities, software applications and data workflows and analysis on HPC-oriented material simulations, designed for present and future HPC architectures. A major effort is on providing training and services for the broader HPC industrial and academic community. Over the next decade HPC systems are expected to be capable of one exaflop (1018 operations per second) and to manage and analyse data sets up to one exabyte (1018 bytes). Imagine a future in which computer simulations are at least 1000 times faster and more workable: new materials, new 3 ideas, new applications will be pushed ahead by an ever-increasing number of scientists, designers and entrepreneurs.

 

The Performance Optimization and Productivity (POP) Center of Excellence gathers leading experts in performance tools/analysis and programming models to offer services to the academic and industrial communities to help them better understand the behavior of their applications, suggest the most productive directions for optimizing the performance of the codes and help implementing those transformations in the most productive way. The consortium includes academic and supercomputing centers with a long track record of world class research as well as service companies and associations with leading experience in high performance support services and promotion.