The vision of the Hub is to create ground-breaking embedded metrology and universal metrology informatics systems to be applied across the manufacturing value chain. This encompasses a paradigm shift in measurement technologies, embedded sensors/instrumentation and metrology solutions. A unified approach to creating new, scientifically-validated measurement technologies in manufacturing will lead to critical underpinning solutions to stimulate significant growth in the UK's productivity and facilitate future factories. Global manufacturing is evolving through disruptive technologies towards a goal of autonomous production, with manufacturing value-chains increasingly digitised. Future factories must be faster, more responsive and closer to customers as manufacturing is driven towards mass customisation of lower-cost products on demand. Metrology is crucial in underpinning quality, productivity and efficiency gains under these new manufacturing paradigms. The Advanced Metrology Hub brings together a multi-disciplinary team from Huddersfield with spokes at Loughborough, Bath and Sheffield universities, with fundamental support from NPL. Expertise in Engineering, Mathematics, Physics and Computer Science will address the grand challenges in advanced metrology and the Hub's vision through two key research themes and parallel platform activities: Theme I - Embedded Metrology will build sound technological foundations by bridging four formidable gaps in process- and component-embedded metrology. This covers: physical limits on the depth of field; high dynamic range measurement; real-time dynamic data acquisition in optical sensor/instruments; and robust, adaptive, scalable models for real-time control systems using sensor networks with different physical properties under time-discontinuous conditions. Theme II - Metrology Data analytics will create a smart knowledge system to unify metrology language, understanding, and usage between design, production and verification for geometrical products manufacturing; Establishment of data analytics systems to extract maximal information from measurement data going beyond state-of-the-art for optimisation of the manufacturing process to include system validation and product monitoring. Platform research activities will underpin the Hub's vision and core research programmes, stimulate new areas of research and support the progression of fundamental and early-stage research towards deployment and impact activities over the Hub's lifetime. In the early stage of the Hub, the core research programme will focus on four categories (Next generation of surface metrology; Metrology technologies and applications; In-process metrology and Machine-tool and large volume metrology) to meet UK industry's strategic agenda and facilitate their new products. The resulting pervasive embedding and integration of manufacturing metrology by the Hub will have far reaching implications for UK manufacturing as maximum improvements in product quality, minimization of waste/rework, and minimum lead-times will ultimately deliver direct productivity benefits and improved competitiveness. These benefits will be achieved by significantly reducing (by 50% to 75%) verification cost across a wide swathe of manufacture sectors (e.g. aerospace, automotive, electronics, energy, medical devices, optics, precision engineering) where the current cost of verification is high (up to 20% of total costs) and where product quality and performance is critical.

Wave phenomena as they arise from conservation laws are omnipresent in computational sciences, and codes simulating them typically ask for enormous compute power. However, few mathematicians and modellers have code at hand that allows them to evaluate their ideas straightforwardly on peta- and exascale machines, many wave equation solvers do not a fit to heterogeneous (GPU) hardware, and many wave simulations will require exascale capabilities from time to time, yet not 24/7. The community thus runs risk to fall into a sophistication gap, where the scaling software does not incorporate the latest numerical and algorithmic research, while the latest models and numerics are not scaled up. It runs risk to fall into a heterogeneity gap, where the particular hardware configuration that drives exascale is not appropriately supported by the software. It runs risk to fall into an economic disproportionality gap, where compute centres struggle to make the case to grant a project full machine access as its code base cannot exploit the machine efficiently. We propose to extend the FETHPC H2020 code ExaHyPE into a software called ExaClaw which tackles these risks. ExaClaw will couple the leading grid-based toolbox to model wave phenomena, ClawPack, to the scaling, high-performance ADER-DG AMR engine ExaHyPE, will be able to deploy compute-intense calculations to GPUs, and the team behind ExaClaw will prototype a new supercomputer usage scheme well-suited to accommodate bursts of extreme compute hunger. These activities pair up with community building and the release of three ExaClaw demonstrators. This makes ExaClaw a high-profile ExCALIBUR use case. ExaHyPE is an engine to write solvers for grid-based, first-order hyperbolic PDE equations. It supports block-structured Finite Volume schemes and ADER-DG, and it realises a clear separation of concern to support any application domain. User feed application domain knowledge such as flux functions, eigenvalues, initial values or refinement criteria into the engine. The engine then runs and orchestrates the actual computation. Mesh traversal, refinement, parallelisation, load balancing, limiting, and so forth all are hidden from the user. Internally, the code employs a small set of premanufactured Riemann solvers. They can be replaced by custom user implementations. To widen the engine's applicability and productivity, ExaClaw will supplement ExaHyPE's Riemann solvers with solvers from the ClawPack suite. ClawPack is the biggest open source repository for explicit wave equation system solvers, and it comprises a huge variety of well-studied, bespoke Riemann solvers for various application domains. ExaHyPE realises a task decomposition where one particular task type dominates the runtime. This type exhibits a high arithmetic intensity and will be deployed to GPUs through various technologies (OpenMP, OpenACC, OneAPI). Instead of GPUs as workhorse slaves, ExaClaw's GPUs steal their jobs actively from the compute nodes, i.e.~they are in charge of their own workload. This establishes the notion of a skeleton hardware, where GPUs or other accelerators can be dynamically added or removed to a supercomputer run, and code inherently fits to different hardware configurations. Finally, ExaClaw will investigate into a novel HPC usage scheme where the load balancing minimises the number of used machine nodes. If the workload of a run however becomes massive (due to adaptive mesh refinement, e.g.), ExaClaw will be able to book further resources dynamically. The project abandons a static hardware-to-run association and allows multiple simulations to argue with each other which one should have the biggest share of resources. Simulations thus can have (close to) full machine access when they need it, but release resources whenever their demand decreases again.

This proposal brings together a consortium of partners to create a national Tier 2 Hub for materials and molecular modelling (MMM). Materials have an enormous impact on the UK economy: according to the former Minister of State for Universities and Science, UK businesses that produce and process materials have a turnover of around £170 billion per annum and represent 15% of UK GDP. At the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment, it is materials that place practical limits on efficiency, reliability and cost. MMM is an inherently interdisciplinary 'field' of physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading. The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. This Hub will support and enable the MMM community at a time when the ARCHER Tier 1 service is under increasing pressure owing to the success of EPSRC in fostering the growth of HPC research. The establishment of a Tier 2 Hub for MMM will rebalance the ecosystem for this key engineering and physical sciences community, facilitating effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER Tier 1 service, optimising the value and impact delivered by ARCHER by enabling a greater concentration of capability jobs. The Hub will leverage the design of UCL's Grace HPC facility to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. The UCL Research Computing Group has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium. Strategies for working with ARCHER, its relevant high-end computing (HEC) consortia, other possible Tier 2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research. We will build on the track record of the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.

Modern science demands high-performance computing platforms that support a diverse range of activities, from quantum mechanical simulations of high-performance electronic materials, large scale molecular dynamics simulations, to data-driven machine learning-based analysis of high-resolution, high-content scientific images. We propose a science-based, service oriented, flexible, and fully-featured mid-level national facility for high performance computing - Baskerville (named for John Baskerville, the enlightenment-era Birmingham industrialist) - that supports a wide range of applications and interaction modes using a new technological platform featuring the new generation of NVIDIA A100 GPUs to provide a state-of-art-accelerated facility that will facilitate new types of research that are impractical or impossible on the existing national infrastructure. We will be amongst the first to receive the next generation multi-GPU systems with NVLINK interconnect through a commitment from our technology partners to supply us on their early shipment programme. Our consortium of partners, led by the University of Birmingham, brings together three major research facilities- the Rosalind Franklin Institute, the Alan Turing Institute, and Diamond Light Source. Collectively the partners are involved in EPSRC activity worth more than £550m. Birmingham hosts several national centres and facilities including the National Centre for Nuclear Robotics, the National Buried Infrastructure Facility, and the UK National Quantum Technology Hubs for Sensors and Metrology, and Sensing and Timing. The Franklin and its partners are developing next generation technologies for studying life, building a new generation of scientific instruments. The Turing is the UK national centre for Data Science and Artificial Intelligence, coordinating and catalysing research across the country. Diamond Light Source is the UK's national synchrotron light source, and is an essential tool in a huge range of scientific applications, from the development of the next generation of advanced materials for aerospace, to studies of the structure of proteins. This new system will therefore benefit a broad range of EPSRC researchers working with these facilities and beyond, with the system available to all EPSRC-funded researchers. The new facility will be hosted in Birmingham's purpose-built, water-cooled datacentre which enables the entire system to be kept at optimal temperatures without needing air conditioning, dramatically reducing its running costs and energy usage. High-speed links to the Harwell campus where Diamond and the Franklin are based will enable rapid transfer of large datasets and we will put in place automated pipelines for data transfer and processing that allow researchers to take full advantage of the technology.

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