Applications/Algorithms Roadmapping Activity. First Stage Final Report Trefethen, Anne and Higham, Nicholas J. and Duff, Iain and Coveney, Peter 2009 MIMS EPrint: 2009.85 Manchester Institute for Mathematical Sciences School of Mathematics The University of Manchester Reports available from: http://eprints.maths.manchester.ac.uk/ And by contacting: The MIMS Secretary School of Mathematics The University of Manchester Manchester, M13 9PL, UK ISSN 1749-9097 Applications/Algorithms Roadmapping Activity First Stage Final Report June 2009 Contents Preamble ....................................................................................................................................................... 5 Executive Summary ....................................................................................................................................... 6 The Challenge ................................................................................................................................................ 7 Background ................................................................................................................................................... 8 The Changing Face of HPC ........................................................................................................................ 8 Architectural Trends ................................................................................................................................. 9 Relevant activities ..................................................................................................................................... 9 The HPC/NA Roadmap Activity ................................................................................................................... 10 Methodology ........................................................................................................................................... 10 Roadmap Themes ................................................................................................................................... 10 Cultural ................................................................................................................................................ 11 Applications and Algorithms ............................................................................................................... 11 Software .............................................................................................................................................. 12 Sustainability ....................................................................................................................................... 13 Knowledge Base .................................................................................................................................. 13 UK Strengths ....................................................................................................................................... 13 Applications and Algorithmic Challenges .................................................................................................... 14 Applications ............................................................................................................................................. 14 Algorithms ............................................................................................................................................... 16 Mapping Algorithms to Applications ...................................................................................................... 18 General Challenges ................................................................................................................................. 22 Implementing a Roadmap ........................................................................................................................... 22 Recommendations .................................................................................................................................. 23 Conclusions ................................................................................................................................................. 23 Acknowledgements ..................................................................................................................................... 23 References .................................................................................................................................................. 24 Annex 1: Individuals and Groups who have given input ............................................................................. 25 Annex 2: Methodology for this Roadmap ................................................................................................... 27 Ground work ........................................................................................................................................... 27 Classifying Algorithms and Applications ............................................................................................. 27 Annex 3: Workshop 1 .................................................................................................................................. 29 Overview ................................................................................................................................................. 29 Algorithms Identified and challenges for the future .............................................................................. 29 Further Application Areas and Other Requirements .............................................................................. 29 Conclusions for Workshop 1 ................................................................................................................... 30 Workshop 1 timetable ............................................................................................................................ 30 Synopsis of Presentations for Workshop 1 ............................................................................................. 31 Session 1 – Large Scale simulations ‐ ...................................................................................................... 31 Title Gas Turbine CFD Applications and Challenges for the Future ................................................ 31 Title Computational Fluid Dynamics ............................................................................................... 32 Title Algorithms for Nuclear Fusion Plasma Physics ....................................................................... 33 Title Cosmological Hydro Simulations of Galaxy Formation: physics and numerics ...................... 34 Session 2 – Biomedical Simulation .......................................................................................................... 35 Title Developing Multiscale Mathematical Models of the Heart .................................................... 35 Title MD Simulation of Complex Biomolecular Systems: Computational Challenges .................... 36 1 August, 2009 Session 3 – Computation for Physical Science I ...................................................................................... 36 Title Solving time‐dependent high dimensional PDEs on MPP architectures ................................ 36 Title Spin Dynamics: from sparse matrices to cancer diagnostics .................................................. 37 Title Future algorithm and software development in industrial applications of PDEs ................... 38 Session 4 – Computational Finance ‐ ...................................................................................................... 39 Title Computational Finance ........................................................................................................... 39 Session 5 – Computation for Physical Science II ‐ ................................................................................... 40 Title Parallel Implementation and Application of Adaptive and Multilevel Numerical Algorithms ........................................................................................................................................... 40 Title PDEs on Moving Surfaces ‐ Computational Issues .................................................................. 41 Title Algorithms In Use In Material Science Applications ............................................................... 42 Session 6 – Oceanography and Climate Modelling ‐ ............................................................................... 42 Title ICOM (Imperial College Ocean model): 3D adaptive unstructured mesh ocean modelling .. 42 Session 7 – Computation for Physical Science III .................................................................................... 43 Title Computational Plasma Physics ............................................................................................... 43 Title Numerical Algorithms in Computational Chemistry ............................................................... 44 Title A tale of two applications ....................................................................................................... 45 Proforma for discussion groups. ............................................................................................................. 46 Annex 4: Information on Existing Software ................................................................................................ 47 Packages Used or Mentioned 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