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Issue 17 Summer 2015 CUTTING EDGE RESEARCH FROM SCOTLAND Computational Science & Engineering www.sciencescotland.org Fo rewo rd PROFESSOR JASON REESE FRSE The high-performance revolution The revolution wrought by computers If Scotland is going to be well placed to hasn’t been and gone – it’s only just started. make the best out of this unfolding revolution, Our interactions with computers every day, then we need to train the next generation of from the railway station ticket machine to the researchers and industrial designers. Courses smartphones in our pockets, have made us in high-performance computing and simulation blasé about their role at the centre of our should be on the science and engineering society and economy. But new generations curricula of our universities and colleges. of computers are opening up the secrets The excellent computer facilities we have of the Universe, at the same time as offering across Scotland offer a fertile training ground. increasing productivity in business. Tomorrow’s science- and technology-driven economy needs people equipped to create While computers have been a staple of and run it. research in universities since the Second World War, a major, and as yet unrealised, This issue of Science Scotland highlights the opportunity is for companies to benefit from diversity and quality of computational work the same high-performance computers. going on in Scotland. The different projects Fast and efficient simulation and design are not isolated from each other: the same of new products and technologies is needed computer facilities can be accessed from in SMEs as well as in major industries. offices or living rooms in different cities, so Using high-performance computers, projects can be run effectively even though which need not be in the same town or city, the participants are geographically spread. companies can not only complete larger This is a truly connected and joint endeavour. design projects, but also run many more at And we have only just started to realise the the same time. Running many simulations unique power of computational science and in parallel will enable them to optimise their engineering to generate economic impact product designs more quickly and efficiently. at the same time as world-leading research The commercially-sensitive data can be as results. secure on these regional supercomputers as on in-house machines. Professor Jason Reese FREng FRSE Regius Chair of Engineering University of Edinburgh Contents Foreword 2 Professor Jason Reese (University of Edinburgh) Who’s afraid of supercomputing? 4 Interview: Professor Maxim Fedorov (University of Strathclyde) Solutions that go with the flow 8 Interview: Professor Yonghao Zhang (University of Strathclyde) Big future for big data 12 Interview: Professor Richard Kenway (University of Edinburgh) Can supercomputers get any more super? 15 Interview: Professor Arthur Trew (University of Edinburgh) Good-looking models for particle systems 18 Interview: Dr Marcus Campbell Bannerman (University of Aberdeen) From dark demand to dinosaurs 21 Interview: Professor Mark Parsons (EPCC) How to make complexity look “simple” 28 Interview: Professor Graeme Ackland (University of Edinburgh) Chair of Editorial Board: Professor John Coggins, OBE, FRSE, FSB Emeritus Professor of Molecular Enzymology, School of Biology, University of Glasgow Editorial Team: Writer: Peter Barr Designer: Emma Quinn Production Editor: Jenny Liddell, The Royal Society of Edinburgh Printer: Mackay & Inglis Ltd www.royalsoced.org.uk www.sciencescotland.org ISSN 1743 – 6222 (Science Scotland Print) ISSN 1743 – 6230 (online) If you would like more information, please contact: sciencescotland @royalsoced.org.uk The Royal Society of Edinburgh, 2 2–26 George Street, Edinburgh EH2 2PQ ANY VIEWS EXPRESSED IN THIS PUBLICATION DO NOT NECESSARILY REPRESENT THOSE OF THE ROYAL SOCIETY OF EDINBURGH, NOR ALL OF ITS FELLOWS. The Royal Society of Edinburgh, Scotland's National Academy, is Scottish Charity No SC000470 science scotland ISSUE 17 SUMMER 2015 page 3 Computational Science & Engineering ASSESSING THE POTENTIAL OF SPONTANEOUS MEMBRANE-TRANSLOCATING PEPTIDES (SMTPS) TO CONSTRUCT NOVEL DRUG DELIVERY SYSTEMS. PICTURE: DR KARINA KUBIAK-OSSOWSKA, UNIVERSITY OF STRATHCLYDE. Who ’s afraid of supercomputing? A new type of “user-friendly” supercomputer funding from the UK's Engineering and Physical Sciences installed in the centre of Glasgow is helping to Research Council (EPSRC), as part of a plan to establish a prove to industry and academic researchers network of regional centres which would serve as hubs for – in Scotland and beyond – that greater quantity supercomputing and encourage collaboration between can equal greater quality... industry and academics. The process of winning the bid and installing the system (made by Dell) in only three Maxim Fedorov is a man on a mission – to promote the use months, to meet the EPSRC deadline, was a stellar of supercomputing; not only because it's a smart way to achievement of the project team, says Fedorov – such solve complex problems in industry and scientific research projects typically take at least 12 months. but also to create new jobs and boost the economy. Today, the multi-faculty centre is being used to model According to Fedorov, the Director of the West of Scotland everything from molecules interacting in fluids to armies Academia –Industry Supercomputer Centre (ARCHIE-WeSt, fighting each other in battle (see sidebar). “ARCHIE-WeSt www.archie-west.ac.uk), based in the University of is relatively easy to manage,” says Fedorov, requiring a Strathclyde, Scotland has more supercomputer “cores” support team of only five people, compared to other (the equivalent of CPUs, or central processing units) per supercomputers which need dozens of technicians. head of population than most other countries. “The Another major selling point is access to a pool of different infrastructure and the people are already in place,” he specialists right on the doorstep – for example, engineers explains, “and this presents fantastic opportunities for who understand car manufacturing or biologists who know Scotland. The only limit is our own imagination.” about producing pharmaceuticals. ARCHIE-WeSt also ARCHIE-WeSt was installed in 2012 after Strathclyde won operates as a consortium of five universities in the west a bid (led by Professor David Littlejohn) for £1.6 million in of Scotland – Glasgow, Glasgow Caledonian, Stirling, West of Scotland and Strathclyde. page 4 science scotland ISSUE 17 SUMMER 2015 CASE STUDIES Cambridge, after graduating from the Russian Academy of Sciences in 2002; Google on but his current job presented an opportunity to broaden his horizons and steroids advance his career – and his personal research – in ways that had never been To illustrate how ARCHIE-WeSt possible elsewhere. “Strathclyde enabled and supercomputing can do me to diversify and do more experimental more than people imagine, research,” he explains. In the past, to Fedorov cites the example of do his research in solvation (modelling one recent user, a company solvent molecules to study how which wanted to analyse its they interact with solute ions, manufacturing methods and macromolecules and nanobjects), global supply chain, to see if PROFESSOR MAXIM FEDOROV Fedorov had to fly thousands of miles to it was worth making more do a simple experiment (e.g. dissolving a components in-house or compound in water) or rent CPU time, There is a “quantum leap” from personal finding better sources. computers to supercomputers, says but now he only needs to walk a few Fedorov, but ARCHIE-WeSt is tailored to yards down the corridor to get all the The supercomputer facility the needs of smaller organisations, computational and experimental then became what Fedorov including small to medium-sized resources he needs. describes as “Google on enterprises (SMEs), who can be trained Having a “local” supercomputer is steroids,” searching for to use it relatively quickly without going not always the answer, however. In suppliers and identifying too deeply into the more esoteric Fedorov's opinion, the optimal use of possible suppliers. As a result, technical details. resources means making it easy to share the company was able to make Fedorov speaks from experience, having all the hardware and software as well a more intelligent decision been a major user of supercomputers in as ideas. “What I like most about about future production. “This Strathclyde is the spirit of collaboration various countries worldwide because of proves how supercomputing among all the different departments,” his own work in molecule modelling or can change how a business is “solvation science.” And now he is in he says. “In many places, it is hard to collaborate, even within a department, run,” says Fedorov, “including charge of ARCHIE-WeSt, he is keen to its investment decisions.” spread the word about supercomputing and different departments like Physics so potential users get a new perspective and Chemistry often seem like different on what it can do for their organisation. planets. But here in Strathclyde, and in Scotland as a whole, there are no Academics and industry have very barriers to collaboration, with other different time scales when it comes to academics or with industry. The Where do all research, with university departments ARCHIE-WeSt team itself is a good the drugs go? sometimes focusing on the same project example of such interdisciplinary for years, while companies often demand collaboration:

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