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Issue 137 August/September 2014 CONTENTS Laboratory Informatics From the laboratory to the world


Technologies developed outside the laboratory and changes in the way global companies do business are transforming laboratory informatics


Kim Shah, Termo Fisher Scientific l Nick Townsend, LabWare Europe Max Carnecchia, Biovia, Dassault Systèmes l John Boother, Autoscribe Ltd. Daria Torp, ACD/Labs l Neil Kipling, IDBS Karen Madden and Devendra Deshmukh, PerkinElmer Informatics


Applications Education, simulation and optimisation 18


Over the past 40 years of change, two things have remained constant: the role of mathematics and the need for highly educated and talented people


Blakelee Midyett Golden Soſtwarel Paul Lewicki and Tomas Hill, StatSoſt Bill Clark, CD-adapcol Jack Little, MathWorks Dominic Gallello, MSC Soſtware Corporationl Jim Cooper, Maplesoſt


High-Performance Computing Widening horizons for high-performance computing 26


Although the past decade has seen a huge growth in high-performance computing, there is still a lot more to come


Scot Schultz,Mellanox Technologies l Giampietro Tecchiolli, Eurotech Mark Seager, Intell Sam Mahalingam, Altair Doug Miles, PGI Compilers & Tools l Jon Bashor, Lawrence Berkeley National Laboratory l Paul Messina, Argonne National Laboratory


Resources Suppliers' directory Matlab expo


A look ahead to October's event at Silverstone


EDITORIAL AND ADMINISTRATIVE TEAM Editor Beth Harlen editor.scw@europascience.com


Production editor Tim Gillett Specialist reporters Robert Roe, Siân Harris, Sophia Ktori, John Barr, John Trigg Circulation/readership enquiries Pete Vine subscriptions@europascience.com


ADVERTISING TEAM Advertising sales Darren Ebbs Tel: +44 (0)1223 275 465 Fax: +44 (0)1223 213 385 darren.ebbs@europascience.com


www.scientific-computing.com l @scwmagazine


Advertising production Alex Mappledoram Tel: +44 (0)1223 275 471 Fax: +44 (0)1223 213 385 alex.mappledoram@europascience.com


CORPORATE TEAM Chairman and publisher Dr Tom Wilkie Publishing director Warren Clark Web www.scientific-computing.com


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AUGUST/SEPTEMBER 2014 3 5


It is difficult to credit that 1994, the year Scientific Computing World started publication, was also the year in which the Netscape Navigator web browser was released, leading to an explosion in the use of the web. At NASA’s Goddard Space Flight Centre in 1994, Tomas Sterling and Donald Becker built the first Beowulf cluster, a multi- computer system built with commodity hardware components and used for parallel computations. It marked a transition from massive purpose-designed (and extremely expensive) supercomputers to the architectures of today. In science and engineering, commercial


soſtware had already been developed and was available on the market for engineering applications. Similarly, the first laboratory informatics systems had become available. But it was clear, two decades ago, that it was a propitious time to explore the application of computing to science and engineering. To mark the 20th anniversary of Scientific


Computing World’s publication, we have asked leaders of the scientific computing community to give us the benefit of their views on how they think the subject will develop over the coming decade. Te past is always a reasonable guide to the present and so the following pages contain some interesting history, but the focus of all the contributions is forward-looking, because there is a lot more ahead of us than behind us. Every one of our contributors would, I think, endorse the concluding words of the article by Mark Seager from Intel: ‘Te best part of the great ride we’re on is still to come.’


40 42


Tom Wilkie Editor-in-chief


Celebrating 20 years of innovation


1994 - 2014


Cover: Shutterstock


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