Introducing heterogeneous HPC solutions to UK's MMM community

The UK is a world leader in materials and molecular modelling (MMM), which provides 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. The rapid growth of the field has created an unprecedented need for a range of supercomputers. The MMM Hub was established in 2017 centred around the provision of a mid-sized supercomputer created as a dedicated service to address an acute need for capacity (large throughput of mid-sized simulations) and to reduce the overdemand for time on the national capability supercomputer (ARCHER, then ARCHER2) that is designed for large size simulations. The MMM community (over 200 UK-based research groups) typically consume two fifths of the compute from ARCHER and ARCHER2 and the performance of key MMM software was used in their procurement.

The MMM Hub provides leadership in the field of MMM, underpinning world-class science and working closely with other supercomputer facilities in the UK, strengthening established links and creating new opportunities of collaborations between the academic community and the industry. The MMM Hub supports scientific projects across the EPRSC priority areas covering topics such as materials for energy, continuum mechanics and fluid dynamics, biophysics and soft matter, chemical biology and biological chemistry, synergy with experiments and software engineering. Scientific progress in these areas will aid the development of more efficient and cost-effective novel materials and faster and more accurate computer codes for materials modelling. Moreover, the MMM Hub engages with the broad MMM community to develop a training program tailored to the community's needs. Key discoveries are disseminated via our website, peer-reviewed publications and conference presentations.

This proposal aims to provide the UK MMM community with an appropriate and readily accessible modern heterogenous HPC. In doing so, it will enhance the capability of the MMM Hub and introduce new users and expand the community who use heterogenous HPC. This is a major step for the MMM community as current international HPC facilities and anticipated national UK HPC facilities will be based on heterogeneous hardware, i.e. include accelerators. Although there are MMM software that can run on a GPU (i.e. an accelerator card), the majority of MMM software does not and so it is vitally important to provide training and support to encourage MMM software developers to port their codes and help users of their software to exploit the available hardware. Thus, the proposal requests funds for a set of accelerators, their installation costs and funds for support and training activities to optimise the return on this investment. The MMM community use, develop and optimise a wide range of MMM software, including the most popular software that consumed the largest portion of resources of the national ARCHER service. The choice of accelerator is carefully chosen to ensure that it is suitable for running mid-sized simulations using this most popular MMM code, and which is likely to also be suitable for the porting and optimisation of other MMM software. Lessons learned from porting and optimising one MMM code will be disseminated to the MMM community to help with the porting and optimisation of other MMM codes. This proposal will ensure that our Hub continues to properly serve the UK MMM community, to enable world-leading research in MMM and to add value to many of the almost 1,000 EPSRC-funded projects in this research area, including Centres for Doctoral Training, and flagship national activities, e.g. UK Catalysis Hub, the Faraday Institute, and the Sir Henry Royce Institute for Advanced Materials.