Computing solutions for SCIENTIFIC scientists and engineers COMPUTING December 2018/January 2019 WORLD Issue #163 High performance computing Laboratory informatics Modelling and simulation A cloudy future Artificial healthcare Engineering hits the catwalk STIMULATING SIMULATIONA brave new world for medical devices www.scientific-computing.com Pharma&Biotech The MODA™ Platform The Missing Piece in Your Lab Systems Portfolio MODA-EM™ Software for QC Micro – Implement, Validate, Integrate Seamlessly. Lonza’s MODA-EM™ Software is purpose-built for QC Microbiology’s unique – Reduce investigation and reporting time with rapid analysis challenges. MODA™ Software delivers better business alignment with QC, and visualization of Micro data at a lower total cost of ownership versus customizing your existing LIMS – Manage, schedule and track large EM and utility sample volumes or other lab systems. – Reduce errors while improving compliance and data integrity – Deliver measurable return on investment from time, cost and Find the missing piece in your lab systems portfolio. compliance savings Visit www.lonza.com/moda or contact us at [email protected] © 2015 Lonza www.lonza.com/moda MODA IT Ad 0715 for Scientific Computing World MODA_IT_Ad_Comps_final_selection.indd 1 7/27/15 5:27 PM LEADER l December 2018/January 2019 Issue 163 Robert Contents Roe Editor High performance computing Ray of light 4 The cost of cloud computing is coming down and potential uses are on the rise, writes Robert Roe Artificial gets real Predicting protein structure 7 In final issue of 2018, AI continues DeepMind has announced a new tool in AI research, to be a strong theme across all three Robert Roe reports core sections of the magazine as the Oiling the wheels in Dallas 8 technology weaves its way into every facet of scientific research. The US supercomputing conference was celebrating its 30th birthday this year in Texas On page 4 we have a feature looking at the falling costs and increasing use cases for HPC in the cloud, which is driving adoption of this technology. Laboratory informatics On page 7 we take a look at Google’s DeepMind, which has been creating Applying AI 10 some interest as it recently announced Sophia Ktori completes her two-part series on the use a new AI technique to predict protein of artificial intelligence in healthcare research structure. On page 8 we report from the SC18 conference in Dallas, Texas. This year the conference broke records for Modelling and simulation attendance and celebrated its 30th anniversary. As in previous Simulation driven design in Paris 14 years the exhibition provided a host We report on developments in multiphysics simulation of new products and services for the at the Global Altair Technology Conference HPC industry, and there was also an The new age in data security 16 increased AI presence in 2018. Our laboratory informatics coverage Dr Andrew Shields highlights the importance of quantum cryptography in ensuring the future of data security begins on page 10 with the conclusion of Sophia Ktori’s two-part feature Simulating medical devices 18 on the use of AI in healthcare. In this Gemma Church reports on the use of simulation software issue Sophia looks at some of the in the design of medical devices fundamental healthcare applications that can be assisted by implementation of AI technology. Resources On page 14 we have a report from the News 22 Global Altair Technology Conference, l Birmingham to deploy AI cluster held in Paris, France. Altair announced l the acquisition of SimSolid at the event l Inspur and Intel to collaborate Autodesk teams up with Nasa laboratory and also called for greater integration of multiphsyics across their software Suppliers’ directory 26 portfolio. On page 16 we have an article from Toshiba’s Andrew Shields on the Editorial and administrative team Subscriptions: Free registration is available to qualifying individuals. importance of quantum cryptography Editor: Robert Roe Register online at www.scientific-computing.com Subscriptions £180 a year for six issues to readers outside registration requirements. Single in ensuring data security in the future. [email protected] issue £20. Orders to ESL, SCW Circulation, 4 Signet Court, Swann Road, Managing editor: Tim Gillett Cambridge, CB5 8LA, UK. Tel: +44 (0)1223 221 030. Fax: +44 (0)1223 213 On page 18 Gemma Church focusses 385. ©2018 Europa Science Ltd. [email protected] Specialist reporters: Sophia Ktori, Clare Sansom, Whilst every care has been taken in the compilation of this magazine, on the use of modelling and simulation Design: David Houghton, Zöe Andrews errors or omissions are not the responsibility of the publishers or of the editorial staff. Opinions expressed are not necessarily those of technology in the design and validation the publishers or editorial staff. All rights reserved. Unless specifically Advertising team stated, goods or services mentioned are not formally endorsed by of medical devices. Advertising manager: Mike Nelson Europa Science Ltd, which does not guarantee or endorse or accept any liability for any goods and/or services featured in this publication. [email protected] +44 (0) 1223 221039 Production manager: David Houghton US copies: Scientific Computing World (ISSN 1356-7853/USPS No @scwmagazine 018-753) is published bi-monthly for £180 per year by Europa Science [email protected] +44 (0) 1223 221034 Ltd, and distributed in the USA by DSW, 75 Aberdeen Rd, Emigsville PA 17318-0437. Periodicals postage paid at Emigsville PA. Postmaster: Corporate team Send address corrections to Scientific Computing World PO Box 437, Managing director: Warren Clark Emigsville, PA 17318-0437. Cover: Xmee/Shutterstock.com Scientific Computing World is published by Europa Science Ltd, l SCIENTIFIC 4 Signet Court, Cambridge, CB5 8LA ISSN 1744-8026 l Tel: +44 (0) 1223 211170 Fax: +44 (0) 1223 213385 Subscribe for free at COMPUTING Web: www.researchinformation.info www.scientific-computing.com/subscribe WORLD www.scientific-computing.com | @scwmagazine December 2018/January 2019 Scientific Computing World 3 HIGH PERFORMANCE COMPUTING Cloud coverage increases been deployed on cloud resources, many ROBERT ROE LOOKS AT HPC applications require a specific level THE CHANGING WAYS of performance that requires HPC specific THAT THE HPC INDUSTRY technologies such as high bandwidth USES CLOUD COMPUTING networking, fast storage and large TECHNOLOGY memory nodes. It has taken time for these services to become more widely available and this has helped to bring costs down, which opens up new possibilities for HPC services. The signs point to increasing use of Cloud usage models are changing cloud by HPC users over the coming years. as the price of cloud is lowered As the number of possible use cases and specialist services are grows, and the cost of using cloud falls, it is developed for HPC users. This is taking likely that HPC users will increasingly make the form of cloud-based disaster recovery use of cloud technologies. Naoki Shibata, services, testbed services and bare metal founder and CEO at Xtreme-D, a HPC and “Hyperion finds that HPC and AI infrastructure, which is now AI cloud computing provider based in being developed to support HPC users. Tokyo, Japan, noted that Hyperion’s recent whereas in 2011, 13 per Mahesh Pancholi, business research into the cloud computing points cent of HPC sites used development manager at OCF, to considerable growth in the market. cloud, in 2018, this figure commented that the cost of cloud is ‘Judging by the trending of HPC in the falling and this is making users more aware cloud, we see continued fast growth of is at 64 per cent” of the potential for cloud in HPC. ‘There the cloud HPC market. Hyperion finds that is definitely a change in attitude towards whereas in 2011, 13 per cent of HPC sites cloud. I think there is also increasing used cloud, in 2018, this figure is at 64 system keeps the infrastructure to procure variety of use cases because public cloud per cent. This still allows for accelerated nodes running so that users can quickly providers have gone beyond just selling growth because so far just seven to eight setup a cluster if disaster strikes. their spare cycles. per cent of the work is being done using ‘Generally with a cluster you have ‘They have realised just how much of cloud. With greater availability, flexibility, some management nodes that make a business opportunity there is and so and ease of access, we conclude that a sure everything is running; you have a they are starting to offer more niche and much greater portion of HPC work will scheduler available and it can be used specialised services and these are the be migrated to the cloud in the coming to deploy new hardware as it comes in. kind of things that cover the needs of HPC months and years,’ stated Shibata. We are taking that approach and putting or research computing users.’ that into the cloud. You will have your Launch of cloud-based HPC services New ways to use the cloud management software running and then from companies such as vScaler, Oracle, Disaster recovery technology in HPC as you need you can spin up additional IBM, Xtreme-D and many others combined can be incredibly expensive as it requires nodes’ said Pancholi. with increasingly HPC-friendly hardware that hardware is kept in reserve in case of This provides users with the safety installed in main cloud providers is emergency. OCF initially set out to create a of having cloud resources available to creating a more favourable environment cloud based service that could be used for them quickly without having to pay for for HPC users. disaster recovery which could reduce the the majority of the resource unless it While some workloads have already cost of reserving additional hardware.