International Review of Research Using HPC in the UK December 2005 This document represents the conclusions of an international Review Panel of experts in computational science and engineering. The views expressed are entirely those of the members of that Panel. Engineering and Physical Sciences Research Council Polaris House, Northstar Avenue Swindon, SN2 1ET Wiltshire, UK http://www.epsrc.ac.uk/ ISBN 1-904425-54-2 CONTENTS 1. Executive Summary . 1 2. Introduction . 2 2.1. The Importance of Research Using HPC for the UK . 2 2.2. Context, Scope, and Methodology of the Review . 2 3. Findings on the UK HPC Research Environment . 4 3.1. Delivery of Science through the Use of HPC . 4 General Observations . 4 Specific Accomplishments . 5 3.2. Standing and Research Potential in Comparison to the International Field . 6 3.3. Developing and Retaining Talent . 6 3.4. Impact on the Knowledge Economy . 8 Technology Transfer Activities . 8 Research Collaborations between Academic and Industrial Partners . 8 3.5. Strengths . 9 3.6. Opportunities . 10 Research Consortia . 10 Collaboration with Computer Science and Applied Mathematics . 11 4. HPC Resources . 12 4.1. National Leading-Edge Computational Systems . 12 4.2. University-Based Computational Systems . 12 4.3. Data Resources . 13 4.4. Visualization Resources . 15 4.5. User Support . 15 5. Conclusions and Recommendations . 16 6. Acknowledgements . 18 7. Appendices . 19 7.1. Steering Group . 19 7.2. Panel Membership . 19 7.3. Terms of Reference . 19 7.4. Research Groups Reviewed . 19 7.5. Review Sheet . 20 1. Executive Summary Because of the complexities of large-scale hardware systems and the increasing sophistication of modelling software, including multi-physics and multiscale simulation, CSE Computational Science, the scientific investigation increasingly became a team science. The most of physical processes through modelling and successful practitioners of CSE today are simulation on computers, has become generally multidisciplinary teams that include accepted as the third pillar of science, mathematicians and computer scientists. These complementing and extending theory and teams have set up a software infrastructure, experimentation. This view was probably first including a support infrastructure, for large codes expressed in the mid-1980s. It grew out of an that are well maintained and extensible beyond impressive list of accomplishments in such diverse the set of original developers. areas as astrophysics, aeronautics, chemistry, climate modelling, combustion, cosmology, The importance of CSE for the future of research earthquake prediction, imaging, materials, accomplishments and economic growth has been neuroscience, oil exploration, and weather well established. “Computational science is now forecasting. Today, in the middle of the first indispensable to the solution of complex problems decade of the 21st century, the pace of innovation in every sector, from traditional science and in information technology is accelerating, and engineering domains to such key areas as national consequently the opportunities for computational security, public health, and economic innovation,” science and engineering abound. Computational is the principal finding of the recent report of the Science and Engineering (CSE) today serves to President’s Information Technology Advisory 1 advance all of science and engineering, and many Committee (PITAC) in the U.S. Hence the areas of research in the future will be only EPSRC’s decision to organize a review of the state accessible to those with access to advanced of research using HPC in the UK was timely. The computational technology and platforms. International Review Panel found that research using HPC in many areas is of the highest Progress in research using high performance standing and competitive at the international level. computing platforms has been tightly linked to However, in a dynamically changing and rapidly progress in computer hardware on one side and evolving field such as CSE, one cannot afford to progress in software and algorithms on the other, stand still, and therefore in this report the Review with both sides generally acknowledged to Panel also point out areas for further contribute equally to the advances made by improvements and refinements of the HPC researchers using these technologies. With the research strategy. It is our hope that building on arrival of highly parallel compute platforms in the this report, the UK computational science and mid-1990s, several subtle changes occurred that engineering community will be able to continue to changed the face of CSE in the last decade. maintain its position at the forefront of research using HPC. 1 President’s Information Technology Advisory Committee, Computational Science: Ensuring America’s Competitiveness (Arlington, Virginia: National Coordination Office for Information Technology Research and Development, 2005), p. 2. 1 2. Introduction advantage a company (or a nation) will enjoy will be its process of innovation—combining market and technology know-how with the creative talents of knowledge workers to solve a constant stream of competitive problems—and its ability to 2.1 THE IMPORTANCE OF derive value from information. RESEARCH USING HPC FOR THE UK The UK Research Councils recognize the importance of HPC and have made significant For the UK to compete in the global economy, it investments in HPC facilities and the research must take advantage of its excellent track record they support. To assess the returns on those in scientific discovery and technological investments, an international panel of ten innovation. Both science and technology are computational scientists spent a week in becoming increasingly dependent on high September 2005 visiting universities, talking with performance computing (HPC)—indeed, researchers and students, discussing their computation has emerged as a distinct branch of observations, and formulating findings and research, with an importance matching those of recommendations. This report is the culmination theory and experiment. Computation has now of their efforts. become essential for the advancement of all research across science and engineering. HPC “aims to satisfy the most demanding scientific 2.2 CONTEXT, SCOPE, AND goals, to push the boundaries of researchers’ METHODOLOGY OF THE ambitions and to stretch the development of REVIEW hardware and software technologies in dimensions that often prove beneficial outside the [HPC] In 1999, the Engineering and Physical Sciences research arena.”2 Research Council (EPSRC)—in cooperation with relevant learned societies—began a cycle of HPC enables science and engineering to tackle a reviews by international panels of the state of UK class of problems and opportunities that cannot be science in fields corresponding to its major approached in any other way. These opportunities programmes. In these reviews, a panel of include genome sequencing, biomedicine, and internationally leading researchers benchmark the drug design; molecular engineering of new strength of the UK research activity against world materials and devices; engineering efficient and competitors and highlight any gaps or missed environmentally sound technologies and energy opportunities. The panel visit a number of UK sources; forecasting global climate change and research groups and have access to a wide pool of finding strategies to deal with it; and experts and supporting data to help them reach understanding the fundamental interactions of their conclusions. Each research discipline is elementary particles and the origin and fate of the scheduled to be reviewed every five years. universe. The 2005 International Review of Research Research using HPC is widely expected to be a Using High Performance Computing in the major contributor to the UK’s “knowledge UK was coordinated by the Deutsche economy.” The concept of the knowledge Forschungsgemeinschaft (German Research economy is based on the assumption that Foundation or DFG) and was the first to review knowledge and innovation will be crucial to this area of research. The review was overseen future economic success in the industrialised by a Steering Group (see Appendix 7.1) who world. Information and knowledge are replacing appointed the Chair of the Panel, selected the capital and energy as the primary wealth-creating other Panel members (Appendix 7.2), and set the assets, just as the latter two replaced land and terms of reference as follows: labour 200 years ago. The only comparative 2 High End Computing Terascale Resources (HECToR) Scientific Case (unrestricted version, dated 26 April 2004), p. 4. 2 The International Review Panel is requested to visit universities and computing centres. to: Discussions between sub-groups and researchers were guided by a standardised review sheet • report on the calibre, standing and (Appendix 7.5), on which panellists recorded their research potential in research using High observations and comments. The leader of each Performance Computing in the UK sub-group compiled the group’s comments onto a single review sheet, and all of these were • discuss the potential impact of university- distributed to the entire Panel. The Panel based research using High Performance reconvened in London on the evening of Computing on the UK’s knowledge 7 September and all day on 9 September to economy discuss their findings. During the following weeks, • provide comparisons with international Panel members drafted sections of this report, research using High