Tier 2 Hub in Materials and Molecular Modelling

该提案汇集了一个合作伙伴联盟，以创建一个国家二级材料和分子建模中心（MMM）。材料对英国经济有着巨大的影响：根据前大学和科学国务大臣的说法，英国生产和加工材料的企业每年的营业额约为1700亿英镑，占英国GDP的15%。在几乎所有现代技术（包括能源生产、存储和供应、运输、电子设备、国防和安全、医疗保健和环境）的核心，材料对效率、可靠性和成本都施加了实际限制。MMM是一个由物理学家、化学家、工程师、材料科学家、生物学家、地质学家等人组成的跨学科“领域”，他们使用高性能计算来实现对科学和工业具有重要意义的变革性发现。近年来，MMM的预测能力显著提高。MMM可以为物理现象背后的过程和机制提供基本的见解，并已成为当代材料研究中不可或缺的元素。毫不夸张地说，MMM正在改变以新材料为基础的技术的开发方式，作为实验研究的指南，有助于加快进展并节省资源。这是一个迅速发展的领域，英国在这一领域一直处于世界领先地位。该领域的快速发展创造了对高性能计算的前所未有的需求，特别是对于中等规模的高容量模拟，许多材料科学代码都得到了很好的优化。由于EPSRC在促进高性能计算研究增长方面的成功，当ARCHER一级服务面临越来越大的压力时，该中心将支持和支持MMM社区。为MMM建立二级中心将重新平衡这一关键工程和物理科学社区的生态系统，促进适当系统的有效使用，加快科学研究的时间。它将与ARCHER Tier 1服务紧密集成，通过实现更集中的能力工作，优化ARCHER提供的价值和影响。该中心将利用UCL的Grace HPC设施的设计，以确保高效、可靠和及时的交付，易于访问和使用是至关重要的。伦敦大学学院研究计算组在高性能计算、支持MMM社区使用的代码和应用程序、专业IT服务交付以及通过南方科学与工程联盟等成员的协作工作方面拥有相当丰富的经验。已经确定了与ARCHER、其相关的高端计算（HEC）联盟、其他可能的Tier 2设施、博士培训中心、Sir Henry Royce研究所、英国催化中心和其他计算网络合作的策略。这将确保材料中心补充和加强国家电子研究格局，利用英国在mmm相关研究方面的其他大量投资。我们将以Thomas Young中心（伦敦材料理论与模拟中心）在社区、行业参与和培训方面的良好记录为基础，确保该中心为新进入该领域的人士扫清障碍，并为整个英国MMM社区提供服务。

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.