MARCH 2014 HighPerformanceComputing The reference media in HPC and Big Data Volume I | Number 3 Americas 0x03 /success-story DEM MODELING Complex particles domesticated /hpc_labs DISCOVERING OPENSPL Is spatial programming the future of HPC ? /state-of_the_art SHIELDS TO MAXIMUM! Simulating the impacts of orbital debris /hpc_labs PERFORMANCE PROGRAMMING A scientific, practical methodology for measurable results (part II) THE UBERCLOUD HPC EXPERIMENT: AN INSIDE LOOK How - and why - HPCaaS is becoming a reality WWW.HPCMAGAZINE.COM Subscribe Access our archives Discover exclusive contents An HPC Media publication HighPerformanceComputing Americas | MARCH 2014 2 From the Publisher Dear readers, when do you plan to run your computation / simulation jobs in Volume I, number 3 the Cloud? The question, pushy as it may sound, has never been more timely. For this month’s cover story, prepared in collabo- Publisher Frédéric Milliot ration with the co-founders of the UberCloud HPC Experiment themselves, leaves no room to doubt. Given the level of maturity Executive Editors reached by the technological building blocks, given the virtually Stéphane Bihan endless possibilities offered by infrastructure elasticity, given the Eric Tenin indisputable financial benefits of on demand resources for most non-academic sites, it is clear that the future of supercomputing Advisory Board (to be announced) is largely in the Cloud. You’ll see... Contributing Editors Besides remote HPC and its present pros and cons, this third Amaury de Cizancourt issue of HighPerformanceComputing covers a wide variety of Romain Dolbeau topics, from an off-road example of discrete elements model- Aaron Dubrow ing to the simulation of orbital debris impacts on space vehicles. Michael J. Flynn Space, again, is the raison d’être of OpenSPL, a new program- Wolfgang Gentzsch ming paradigm using spatial locality to raise performance and Stacie Loving energy efficiency to new levels. It is presented to you by its con- Oskar Mencer ceptors. Last, those of our readers who appreciated our in-depth Menuke Rendis Titus Sgro introduction to performance programming will be happy to find John P. Shen it completed this month with a section entirely dedicated to the Burak Yener parallelization of existing codes. Communication Happy reading! Laetitia Paris [email protected] Submissions We welcome submissions. Articles must be original and are subject to editing for style and clarity. While every care has been taken to ensure the accuracy and reliability of the contents of this publication, no warranty, whether express or implied, is given in relation to the information reproduced in the articles or their iconography. 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We will always correct any 11, rue du Mont Valérien copyright oversight. 92210 St-Cloud - France © HPC Media 2014. HighPerformanceComputing Americas | MARCH 2014 3 CONTENTS THIS MONTH /news 05 The essential /viewpoint 19 VDI and the identity aware network /cover_story 23 The UberCloud HPC Experiment: an inside look /verbatim 41 Catherine Rivière, CEO, GENCI / Chair, The PRACE Council /state_of_the_art 51 “Shields to Maximum”, Mr Scott! /success-stories 57 From the farm to the home: DEM improves the world /hpc_labs 62 Performance programming: an introduction (part II) /hpc_labs 70 Discover OpenSPL, the spatial programming language Visit www.hpcmagazine.com for multimedia content related to the features in this issue. HighPerformanceComputing Americas | MARCH 2014 5 /NEWS Human brain vs von Neumann at ISC14 As Professor Karlheinz Meier, of Heidelberg between such a system and von Neumann’s University, emphasizes, the brain is which is based on a conventional processor- characterized by its tremendous energy memory architecture. He will also efficiency, fault tolerance, compact present international projects in size, and ability to develop the field, namely the European and learn. Ultimately, this is Human Brain Project, which is what current computing attempting to build a direct systems are required to link between biological data, have, an expectation that computer simulations, and will only grow as exascale configurable hardware systems come closer to implementations derived reality. This parallel may from neuromorphology. appear utopian, but in Spanning a ten-year light of advances in the period, the Human Brain neurosciences and the Project is being financed as particular technical features part of the European Union’s of new VLSI computing nodes, FP7 and the Horizon 2020 plans. this reality is on the horizon. The objective is to build a new infrastructure for neurosciences and In any event, this is the idea Prof. Meier intends brain research in a medical and information to promote in an ISC keynote this coming June. technology context. Rest assured we will be What’s more, he will highlight the differences there and, by proxy, you as well. Bristol labeled Intel Parallel Computing Center (IPCC) After the TACC, the Universities of Tennessee and Purdue, ICHEC, ZIB, and CINECA, Bristol Uni- versity in Great Britain has become the seventh Intel center dedicated to parallel computing, and is now labeled an IPCC. These centers’ vocation is to modernize current codes to make them more parallel-capable, so that modern processor architectures can be put to better use. They also aim to train students, scientists, and researchers in parallel programming techniques, which is a whole other challenge in itself. Intel chose Bristol University for its research in manycore parallel architecture usage and for its leadership in standard and open models in parallel programming. This falls into the category of exploratory academic work that the chip manufacturer finances generously. Moreover, IPCCs are part of a program in which the more concrete objective is to address current challenges in parallel computing in the fields of energy, industrial science, life sciences, etc. As such, they re- ceive funds for a two-year period which can be renewed, depending on provable results. Bristol, in particular, will be in charge of optimizing applications in the fields of fluid dynamics and mo- lecular engineering. HighPerformanceComputing Americas | MARCH 2014 6 /news NVIDIA Maxwell: in total discretion... We’re not accustomed to a quiet release of a new GPU Dassault Systèmes + architecture from NVIDIA. Yet this is what has happened with the launch of the GeForce GTX 750 Ti card, which introduces the Accelrys, a chemical Maxwell architecture, successor to Kepler and eagerly awaited marriage by the HPC community but perhaps less so by gamers. And for good reason, as this new discrete GPU will not surpass records in terms of image resolution. It will, however, double Kepler’s energy efficiency - a significant advance for the mobile market (notebooks and tablets). A practical advantage of this efficiency is, for example, the absence of an external PCI-Express connector to power the GPU: the energy comes from the card to which it is connected which, By launching a friendly take- incidentally, will simplify the design of hosting hardware . over bid on Accelrys, a scientif- ic software solution publisher based in San Diego, Dassault Systems’ aim is to enrich its product lifecycle management solutions in the fields of molec- ular chemistry, from discovery to the production phase, in the life sciences industries, con- sumer products, high technol- ogy, and energy. The company is also acquiring a prestigious client portfolio consisting of the likes of Sanofi, DuPont, Uni- lever, and L’Oréal. This majority stake will indeed Now, some of Maxwell’s features are worth mentioning. Overall allow Dassault to broaden the performance is increased by 35% for a 1:4 DP/SP ratio. The main spectrum of scientific and tech- innovation comes from the multiprocessors’ architecture. New nological fields targeted for the development of new products, SMMs (streaming multiprocessors) replace Kepler’s SMXes and from original idea to final de- are now cut into four smaller blocks supporting 32 CUDA cores sign. Accelrys already provides each, or 128 on an SMM as opposed to 192 on an SMX. PLM solutions with a software portfolio allowing scientists to This granularity combined with better workload distribution access, organize, analyze, and improves the efficiency of parallelism. The occupancy is share data in order to improve thereby doubled, provided that the use of registers and shared their productivity. The bid, ap- memory is not a limiting factor. Another notable feature is the proved by the Accelerys Board larger L2 Cache (up to 2MB). Last, unified memory support is of Directors,