HPC for Innovation: When Science Meets Industry Conference Programme & Abstracts Vertex Building Campus Nord UPC Barcelona, Spain, 16-18 May 2017 Contents Welcome 04 Committees 05 European HPC Summit Week 2017 07 General Information 08 Useful Information 09 Location of the Venue 10 Floorplan of the Venue 11 Tuesday 16 May 2017 12 Keynotes 12 Scientific Parallel Sessions Material Science 19 Life Science 24 Fluid Dynamics 29 Industrial Parallel Sessions Spanish Industry 22 Industry & Engineering 27 European Industry 34 GÉANT Talk & Poster Presentations 37 Wednesday 17 May 2017 38 Keynotes 38 Scientific Parallel Sessions Energy & Particle Physics 40 Astrophysics 43 Climate & Environment 46 PRACE User Forum Open Session 50 Thursday 18 May 2017 53 Keynotes 53 Panel Session 54 Award Ceremony 57 Posters 58 A tabled overview of all sessions during PRACEdays17 can be found on pages 30 to 31. PRACE Scientific & Industrial Conference 2017 HPC for Innovation: When Science Meets Industry PRACEdays17 features keynote speakers from Welcome international academia and industry who will present their work on different HPC-related topics. It It gives us great pleasure to welcome you to the is a pleasure for PRACE to welcome Khalil Rouhana, PRACE Scientific and Industrial Conference 2017 - Deputy Director-General, DG CONNECT, European the fourth edition of PRACEdays, hosted by PRACE Commission to give a talk on “The European HPC and the Barcelona Supercomputing Center under strategy – the European Data Infrastructure (EDI)” the motto: HPC for Innovation: When Science on Tuesday. Meets Industry For the second time the conference takes place in Barcelona in Spain, the PRACEdays On Tuesday and on Wednesday the conference series started here in 2014. The cosmopolitan programme offers parallel sessions with selected capital of Catalonia offers a wide variety of historical, speakers from different research domains including architectural and culinary highlights. Astrophysics, Climate& Environment, Fluid Dynamics, Life Science, Material Science, and Industry. Three The Barcelona Supercomputing Center (BSC) is industrial parallel sessions presented by experts one proud to welcome this high-level scientific and of the sessions is from our host country Spain. We industrial conference to Barcelona. BSC, the national recommend you join one of those to get a “flavour” of supercomputing centre in Spain is at the service of HPC in industry on Tuesday afternoon. the international scientific community and of industry requiring HPC resources. MareNostrum, managed by On Thursday the panel session will be moderated BSC, is one of the 7 supercomputers of the PRACE by Inma Martinez, considered by FORTUNE and Research Infrastructure. Hosting PRACEdays17 is TIME as one of the world’s leading digital media another opportunity for BSC to significantly contribute strategists. The panel gather renowned panellists to supporting the European HPC ecosystem. to discuss the topic: “Support to HPC code: The gap between scientific code development and exascale In 2017 the second edition of the European HPC technology. The software challenges for extreme Summit Week is organised by European Extreme scale computing faced by the Community”. For the Data & Computing Initiative (EXDCI) project second time PRACE will present the PRACE Ada and PRACEdays17 forms the central part of this Lovelace Award for HPC to a woman who is making week, alongside various HPC-related workshops an outstanding contribution to and impact on HPC in representing a wide range of HPC topics, from Europe at a global level. services to technology, including application development. PRACEdays 17 will also offer to you – dear participant – a social programme including a conference dinner at Fàbrica Moritz Restaurant, serving traditional Catalans cuisine as well as international delicacies. We would like to take this opportunity to thank all those who have made this event possible: the Organisation and Programme Committee, the PRACE Council, the PRACE Board of Directors, the PRACE Scientific Steering Committee, the PRACE Industrial Advisory Committee, the User Forum, the European Commission, the local host BSC and many others. We also want to thank the speakers and contributors Anwar Osseyran Serge Bogaerts without whom we would not have been able to offer Chair of the Managing Director you this complete and in-depth programme. PRACE Council PRACE aisbl Wishing you a fruitful and inspiring conference! 04 PRACE Scientific & Industrial Conference 2017 HPC for Innovation: When Science Meets Industry Committees ORGANISATION & PROGRAMME COMMITTEE (OPC) Serge Bogaerts Chair of the OPC, Managing Director of PRACE aisbl (Belgium) Veronica Teodor Vice-Chair of the OPC, FZJülich (Germany) Erik Lindahl Chair of the PRACE SSC, KTH Royal Institute of Technology (Sweden) Anders Rhod Gregersen Chair of the PRACE IAC, Vestas (Denmark) Lee Margetts Vice-Chair of the PRACE IAC, The University of Manchester (United Kingdom) Koen Hillewaert Chair of the PRACE User Forum, CENAERO (Belgium) Renata Gimenez Local host, BSC (Spain) Sara Ibañez Local host, BSC (Spain) Marjolein Oorsprong PRACE Communications Officer, PRACE aisbl (Belgium) Silke Lang PRACE Communications Assistant, PRACE aisbl (Belgium) SCIENTIFIC STEERING COMMITTEE (SSC) Erik Lindahl Chair of the SSC; KTH Royal Institute of Technology (Sweden) Christof Schütte Vice-Chair of the SSC; Free University of Berlin (Germany) Marina Bécoulet CEA (France) Carlo Massimo Casciola University of Rome (Italy) Luke Drury Dublin Institute for Advanced Studies (Ireland) Claudia Filippi University of Twente, Faculty of Science and Technology (The Netherlands) Laura Grigori INRIA/University Pierre and Marie Curie (France) Dimitri Komatitsch LMA CNRS-MRS (France) Núria López Institute Catalan of Chemistry Reasearch (Spain) Ignacio Pagonabarraga Mora University of Barcelona (Spain) Antonio Navarra CMCC (Italy) Mike Payne University of Cambridge EPSRC Centre (United Kingdom) Matej Praprotnik National Institute of Chemistry/University of Ljubljana, Faculty of Mathematics and Physics (Slovenia) Sinéad Ryan University Dublin, Trinity College Dublin, School of Mathematics (Ireland) Per Stenström University of Technology, Göteborg (Sweden) Julia Yeomans University of Oxford, Rudolf Peierls Centre for Theoretical Physics (United Kingdom) Claudio Zannoni University of Bologna (Italy) INDUSTRIAL ADVISORY COMMITTEE (IAC) Anders Gregersen Chair of the IAC; Vestas (Denmark) Lee Margetts Vice-Chair of the IAC; NAFEMS (United Kingdom) Henk Coenen NXP (The Netherlands) Enric Gibert Pharmacelera (Spain) Christoph Gümbel Porsche AG (Germany) Dieter Jahn BASF (Germany) Jean-François Lavignon ETP4HPC (France) Marc Morere Airbus (France) Jean-Denis Muys Audionamix (France) Stéphane Tanguy EDF (France) Paul Walsh Nsilico (Ireland) Martin Winter CEFIC - European Chemical Industry Council (Germany) 05 PRACE Scientific & Industrial Conference 2017 HPC for Innovation: When Science Meets Industry Committees PRACE BOARD OF DIRECTORS (BoD) Serge Bogaerts Managing Director PRACE aisbl (Belgium) Florian Berberich FZ Jülich (Germany) Sergio Bernardi CINECA (Italy) Maria Grazia Giuffreda CSCS (Switzerland) Erik Lindahl KTH, Chair of the SSC (Sweden) Oriol Pineda BSC (Spain) Stephane Requena GENCI (France) PROJECT MANAGEMENT ORGANISATION (PMO) Thomas Lippert FZ Jülich, Project Coordinator (Germany) Florian Berberich FZ Jülich, Project Manager (Germany) Veronica Teodor FZ Jülich, Deputy Project Manager (Germany) USER FORUM (UF) Koen Hillewaert Chair of the User Forum; Centre de recherche en Aéronautique (Cenaero) (Belgium) Troels Haugboelle University of Copenhagen, Vice Chair of the UserForum (Denmark) Marc Baaden CNRS (France) Carmen Domene King’s College London (United Kingdom) Turlough Downes Dublin City University (Ireland) Derek Groen Brunell University London (United Kingdom) Stefano Fabris CNR-IOM Democritos (Italy) Maria-Teresa Parra University of Valladolid (Spain) William Sellers University of Manchester (United Kingdom) Gabriel Staffelbach Cerfacs (France) Jorge Vieira Instituto Superior Técnico (Portugal) Gustavo Yepes Universidad Autonoma de Madrid (UAM), (Spain) MEDIA CREW Ramon Vila Vision film, producer Antonio Iglesias Vision film, video/photography crew Marta Lacima Vision film, producer The PRACEdays staff will welcome you at the on-site You will easily recognise registration desk but likewise they will be happy to help them as they all wear a blue you if you have any questions during PRACEdays17. PRACEdays17 T-shirt. Michal Pitonak Computing Centre, Slovak Academy of Sciences Lukáš Demovič Computing Centre, Slovak Academy of Sciences Stelios Erotokritou CaSToRC (Cyprus) Silke Lang PRACE aisbl (Belgium) Tiina Leiponen CSC (Finland) Marjolein Oorsprong PRACE aisbl (Belgium) Karina Pesatova IT4Innovations (Czech Republic) Špela Premzel University Ljubljana (Slovenia) Cornelia Staub PRACE aisbl (Belgium) Veronica Teodor FZ Jülich (Germany) Barbara Toth KIFU (Hungary) 06 PRACE Scientific & Industrial Conference 2017 HPC for Innovation: When Science Meets15–19 Industry European HPC May 2017 Summit Week Barcelona Spain MONDAY 15 MAY EXDCI Workshop TUESDAY 16 - THURSDAY 18 MAY PRACEdays17 TUESDAY 16 MAY CompBioMed: HPC-based computational biomedicine. HPC for renewable energies: New programming models and strategies for the emerging exascale architectures (EoCoE). ENES / ESIWACE HPC Workshop. WEDNESDAY 17 MAY Mathematics for Exascale and Digital Science. EuroLab-4-HPC: The Future of High-Performance