Wednesday Thursday 08.06 09.06

IP Invited Plenary Presentations MS06 Software Engineering Meets Scientific Computing: Generality, Reusability and Performance for IP Invited Plenary Presentations MS18 Computational Economics Scientific Software Platforms I: Engineering Methodologies and Development Processes Garden 2A Organiser: Simon Scheidegger (University of Zurich, Switzerland & Stanford University, USA) IP01 10:15 – 11:10 Exascale Computing and Beyond Garden 2BC Organiser: Mauro Santoro (Università della Svizzera Italiana, Switzerland) IP04 09:00 – 10:00 Challenges for Climate and Weather Prediction in the Era of Heterogeneous Com- 14:00 – 14:30 Solving Large Systems of Polynomial Equations from Economics on Supercomputers, Auditorium C Marc Snir (Argonne National Laboratory & University of Illinois at Urbana-Champaign, USA) 13:00 – 13:30 Towards an Engineering Methodology for Multi-Model Scientific Simulations, Mauro Pezzè puter Architectures: Oscillatory Stiffness, Time-Parallelism, and the Slow Manifold Kenneth Judd (Stanford University, USA) IP02 11:10 – 12:00 Large Scale Computation in Seismic Exploration (Università della Svizzera italiana, Switzerland) Auditorium C Beth Wingate (University of Exeter, UK) 14:30 – 15:00 Causality Inference in a Nonstationary and Nonhomogenous Framework, Patrick Auditorium C Dave Nichols (Schlumberger Limited, USA) 13:30 – 14:00 Abstractions for PDEs, Magne Haveraaen (University of Bergen, Norway) IP05 16:30 – 17:30 Random Explorations of Material Structure Space Gagliardini (Università della Svizzera italiana, Switzerland) IP03 18:00 – 18:50 Public Lecture: Big Data Visual Analysis 14:00 – 14:30 A Literate Process for Improving the Quality of Scientific Computing Software, Spencer Auditorium C Chris J. Pickard (University of Cambridge, UK) 15:00 – 15:15 Computing Equilibria in Dynamic Stochastic Macro-Models with Heterogeneous Auditorium C Chris Johnson (University of Utah, USA) Smith (McMaster University, Canada) Agents, Johannes Brumm (University of Zurich, Switzerland) 14:30 – 15:00 The Productivity Gap in HPC, Diego Rossinelli (ETH Zurich, Switzerland) 15:15 – 15:30 Solving High-Dimensional Dynamic Stochastic Economies with Active Subspaces and AP ACM Papers Gaussian Processes, Simon Scheidegger (University of Zurich, Switzerland & Stanford University, USA) AP ACM Papers MS07 Advanced Computational Methods for Applications to the Cardiovascular System II 15:30 – 15:45 Uncertainty Quantification and Global Sensitivity Analysis for Economic Models, Daniel Garden 3A Organiser: Simone Deparis (EPFL, Switzerland) AP03 Libraries and Graphs Harenberg (ETH Zurich, Switzerland) AP01 Computational Mechanics 15:30 – 16:00 Hybridizable Discontinuous Galerkin Approximation of Cardiac Electrophysiology, Julia M. Auditorium C Chair: Torsten Hoefler (ETH Zurich, Switzerland) 15:45 – 16:00 Exact Present Solution with Consistent Future Approximation: A Gridless Algorithm to Auditorium C Chair: Jan Hesthaven (EPFL, Switzerland) Hoermann (Technical University of Munich, Germany) 10:30 – 11:00 Adaptive Optics Simulation for the World’s Largest Telescope on Multicore Architectures Solve Stochastic Dynamic Models, Pontus Rendahl (University of Cambridge, UK) 13:00 – 13:30 Automatic Global Multiscale Seismic Inversion: Insights into Model, Data, and Work- 16:00 – 16:30 Fluid Structure Interaction Model for Heart Assist Device Optimization Studies, Thomas with Multiple GPUs, Ali Charara (King Abdullah University of Science and Technology, Saudi Arabia) flow Management, Michael Afanasiev (ETH Zurich, Switzerland) Kummer (ETH Zurich, Switzerland) 11:00 – 11:30 Benefits of SMT and of Parallel Transpose Algorithm for the Large-Scale GYSELA Appli- MS19 Harnessing Big Data for Biological Discovery: Scientific Computing at the SIB Swiss Institute of 13:30 – 14:00 SWIFT: Using Task-Based Parallelism, Fully Asynchronous Communication, and 16:30 – 16:45 Coupled Mathematical and Numerical Models for Integrated Simulations of the Left cation, Guillaume Latu (CEA, France) Bioinformatics Graph Partition-Based Domain Decomposition for Strong Scaling on more than Ventricle, Antonello Gerbi (EPFL, Switzerland) 11:30 – 12:00 A Generic C++ Library for Multilevel Quasi-Monte Carlo, Robert N. Gantner (ETH Zurich, Switzerland) Garden 3A Organiser: Christine Durinx (Swiss Institute of Bioinformatics, Switzerland) 100 000 Cores, Matthieu Schaller (Durham University, UK) 16:45 – 17:00 Computational Study of the Risk of Restenosis in Coronary Bypasses, Bruno Guerciotti 12:00 – 12:30 Context Matters: Distributed Graph Algorithms and Runtime Systems, Jesun Sahariar Firoz 14:00 – 14:30 Coping with Underdetermined Biological Network Inference, Rudiyanto Gunawan (ETH 14:00 – 14:30 Performance Analysis and Optimization of Nonhydrostatic ICosahedral Atmospheric (Politecnico di Milano, Italy) (Indiana University, USA) Zurich, Switzerland) Model (NICAM) on the K Computer and TSUBAME2.5, Hisashi Yashiro (RIKEN, Japan) 17:00 – 17:15 An Overset Grid Method for Oxygen Transport from Red Blood Cells in Capillary Net- 14:30 – 15:00 Large-Scale Analyses of Positive Selection Using Efficient Models of Codon Evolution, 14:30 – 15:00 Approximate Bayesian Computation for Granular and Molecular Dynamics Simula- works, Adrien Lücker (ETH Zurich, Switzerland) Iakov Davydov (University of Lausanne, Switzerland) tions, Lina Kulakova (ETH Zurich, Switzerland) CTS Contributed Talks 15:00 – 15:15 Enhancing the Computational Capabilities for Biologists: Genomic Data Analysis MS08 Asynchronous Data-Flow Driven Programming with GASPI Services at ETH Zurich, Michal Okoniewski (ETH Zurich, Switzerland) AP02 Solvers Garden 2A Organiser: Christian Simmendinger (T-Systems SfR, Germany) CTS01 Contributed Talks Engineering, Life Sciences and Physics 15:15 – 15:30 Strategies for Efficient Detection of Positive Selection on Phylogenetic Trees, Omid Auditorium C Chair: David Keyes (King Abdullah University of Science and Technology, Saudi Arabia) 15:30 – 16:00 A Practical Approach to Efficient and Scalable Programming Strategies Exploration for Garden 3A Chair: Rolf Krause (Università della Svizzera italiana, Switzerland) Shahmirzadi (University of Lausanne, Switzerland) 15:30 – 16:00 Extreme-Scale Multigrid Components within PETSc, Patrick Sanan (Università della Svizzera Large HPC Application, Eric Petit (Université de Versailles Saint-Quentin-en-Yvelines, France) 10:30 – 10:50 A Comprehensive Description of the Homo and Heterodimerization Mechanism of the 15:30 – 15:45 Large-Scale Mass Spectrometry Data Analysis, Oliver Horlacher (Swiss Institute of Bioinfor- italiana, Switzerland) 16:00 – 16:30 Computational Fluid Dynamics (CFD) with GASPI, Christian Simmendinger (T-Systems Interna- Chemokine Receptors CCR5 and CXCR4, Daniele Di Marino (Università della Svizzera italiana, matics, Switzerland) 16:00 – 16:30 On the Robustness and Prospects of Adaptive BDDC Methods for Finite Element tional GmbH, Germany) Switzerland) 15:45 – 16:00 Speeding Up All-Against-All Sequence Alignment Among Thousands of Genomes, Discretizations of Elliptic PDEs with High-Contrast Coefficients, Stefano Zampini (King 16:30 – 17:00 Distributed Matrix Factorization in C++ Using TBB, OpenMP, GASPI, Tom Vander Aa (IMEC, 10:50 – 11:10 Propulsive Advantage of Swimming in Unsteady Flows, Guido Novati (ETH Zurich, Switzerland) Christophe Dessimoz (University of Lausanne, Switzerland) Abdullah University of Science and Technology, Saudi Arabia) Belgium) 11:10 – 11:30 Self-Consistent Modelling of Plasma Heating and Fast Ion Generation Using Ion-Cyclo- 16:30 – 17:00 Massively Parallel Hybrid Total FETI (HTFETI) Solver, Lubomír Říha (IT4Innovations National 17:00 – 17:30 GASPI: Bringing FDTD Simulations to Extreme Scale, Daniel Grünewald (Fraunhofer ITWM, tron Range of Frequency Waves in 2D and 3D Devices, Jonathan Faustin (EPFL, Switzerland) MS20 Kilometer-Scale Weather and Climate Modeling on Future Supercomputing Platforms Supercomputing Center, Czech Republic) Germany) 11:30 – 11:50 Assessment of Transitional Hemodynamics in Intracranial Aneurysms at Extreme Scale, Garden 3B Organiser: Christoph Schär (ETH Zurich, Switzerland) 17:00 – 17:30 An Efficient Compressible Multicomponent Flow Solver for Heterogeneous CPU/GPU Kartik Jain (University of Siegen, Germany) 14:00 – 14:30 Path to Exascale Computing: Can We Get Serious About Cloud-Resolving Global Architectures, Fabian Wermelinger (ETH Zurich, Switzerland) MS09 Efficient Data Assimilation for Weather Forecasting on Future Supercomputer Architectures 11:50 – 12:10 URANS Computations of an Unstable Cavitating Vortex Rope, Jean Decaix (HES-SO Valais- Models?, Thomas Schulthess (ETH Zurich / CSCS, Switzerland) Garden 3B Organiser: Yannick Trémolet (ECMWF, UK) Wallis, Switzerland) 14:30 – 14:45 Towards Exascale Computing with the ECMWF Model, Peter Bauer (ECMWF, UK) 15:30 – 16:00 Improving the Scalability of 4D-Var with a Weak Constraint Formulation, Yannick Trémolet 14:45 – 15:00 A Decade-Long European-Scale Convection-Resolving Climate Simulation on GPUs: MS Minisymposia (ECMWF, UK) CTS02 Contributed Talks Computer Science & Mathematics and Climate & Weather Computation, Validation and Analyses, David Leutwyler (ETH Zurich, Switzerland) 16:00 – 16:30 Ensemble Data Assimilation at Météo-France, Yann Michel (Meteo-France, France) Garden 1BC Chair: Bastien Chopard (University of Geneva, Switzerland) 15:00 – 15:15 Exploring Novel Numerical Methods and Algorithms on Emerging Hardware, Gianmarco MS01 Advanced Computational Methods for Applications to the Cardiovascular System I 16:30 – 17:00 Scalability and Performance of the NEMOVAR Variational Ocean Data Assimilation 10:30 – 10:50 Space-Time Parallelism for Hyperbolic PDEs, Allan Nielsen (EPFL, Switzerland) Mengaldo (ECMWF, UK) Garden 3A Organiser: Simone Deparis (EPFL, Switzerland) Software, Marcin Chrust (ECMWF, UK) 10:50 – 11:10 PERMON Libraries for Massively Parallel Solution of Contact Problems of Elasticity, Vaclav 15:15 – 15:30 Refactoring and Virtualizing a Mesoscale Model for GPUs, Oliver Fuhrer (MeteoSwiss, 13:00 – 13:30 Junction-Generalized Riemann Problem for Stiff Hyperbolic Balance Laws in 17:00 – 17:30 Numerical Solution of the Time-Parallelized Weak-Constraint 4DVAR, Selime Gurol Hapla (IT4Innovations National Supercomputing Center, Czech Republic) Switzerland) Networks of Blood Vessels, Christian Contarino (University of Trento, Italy) (CERFACS, France) 11:10 – 11:30 Performance Improvement by Exploiting Sparsity for MPI Communication in Sparse 15:30 – 15:45 Approaches to I/O Scalability Challenges in the ECMWF Forecasting System, Florian 13:30 – 14:00 Accurate Estimation of 3D Ventricular Activation in Heart Failure Patients from Matrix-Matrix Multiplication, Alfio Lazzaro (ETH Zurich, Switzerland) Rathgeber (ECMWF, UK) Electroanatomic Mapping, Simone Pezzuto (Università della Svizzera italiana, Switzerland) MS10 From Materials’ Data to Materials’ Insight by Machine Learning 11:30 – 11:50 The Energy Consumption Optimization of the FETI Solver, David Horak (IT4Innovations National 15:45 – 16:00 The Use of Inexact Hardware to Improve Weather and Climate Predictions, Peter D. 14:00 – 14:15 FD/FEM Coupling with the Immersed Boundary Method for the Simulation of Aortic Garden 1BC Organiser: Michele Ceriotti (EPFL, Switzerland) Supercomputing Center, Czech Republic) Dueben (Oxford University, UK) Heart Valves, Barna Errol Mario Becsek (University of Bern, Switzerland) 15:30 – 16:00 Approximate Inference Methods and Scalable Uncertainty Quantification for Molecular 11:50 – 12:10 Tensor-Product Discretization for the Spatially Inhomogeneous and Transient Boltz- 14:15 – 14:30 Simulation of Fluid-Structure Interaction with a Thick Structure via an Extended Systems, Markos Katsoulakis (University of Massachusetts Amherst, USA) mann Equation, Simon Pintarelli (ETH Zurich, Switzerland) MS21 Materials Design by High-Throughput Ab Initio Computing Finite Element Approach, Stefano Zonca (Politecnico di Milano, Italy) 16:00 – 16:30 Kinetic Energy Functionals from Convolutional Neural Networks, John Parkhill (University of 12:10 – 12:30 The GridTools Libraries for the Solution of PDEs Using Stencils, Carlos Osuna (MeteoSwiss, Garden 1BC Organiser: Nicola Marzari (EPFL, Switzerland) 14:30 – 14:45 Direct Numerical Simulation of Transitional Hydrodynamics of the Cerebrospinal Notre Dame, USA) Switzerland) 14:00 – 14:30 Descriptors that Work: Taming Complexity a Piece at a Time, Marco Fornari (Central Fluid in Chiari I Malformation, Kartik Jain (University of Siegen, Germany) 16:30 – 17:00 Machine Learning for Molecules and Materials, Kristof Schutt (Technical University of Berlin, Michigan University, USA) Germany) 14:30 – 15:00 Novel Tools for Accelerated Materials Discovery: Breakthroughs and Challenges in the MS02 Advanced Computing in Plasma, Particle and Astrophysics on Emerging HPC Architectures 17:00 – 17:30 Force Fields Based on a Neural Network Steered Charge Equilibration Scheme, Stefan MS Minisymposia Mapping of the Materials Genome, Marco Buongiorno Nardelli (University of North Texas, USA) Garden 3C Organiser: Stephan Brunner (EPFL, Switzerland) Goedecker (University of Basel, Switzerland) 15:00 – 15:20 High-Throughput Prediction of Novel Two-Dimensional Materials, Nicolas Mounet (EPFL, 13:00 – 13:30 GPUs for Cosmological Simulations: Some Experiments with the ATON & EMMA MS13 Development, Adaption, and Implementation of Numerical Methods for Exascale Switzerland) Codes, Dominique Aubert (University of Strasbourg & CNRS, France) MS11 HPC Implementations and Numerics for Kinetic Plasma Models Garden 2BC Organiser: Matthias Bolten (University of Kassel, Germany) 15:20 – 15:40 Designing New Materials with the High-Throughput Toolkit, Rickard Armiento (Linköping 13:30 – 14:00 Gyrokinetic Particle-in-Cell Codes at Exascale: Challenges and Opportunities, Garden 3C Organiser: Katharina Kormann (Max Planck Institute for Plasma Physics, Germany) 10:30 – 11:00 Automatic Code Generation for Multigrid Methods on Structured Meshes, Matthias Bolten University, Sweden) Stéphane Éthier (Princeton Plasma Physics Lab, USA) 15:30 – 16:00 Asymptotically Stable Particle-in-Cell Methods for the Vlasov-Poisson System with a (University of Kassel, Germany) 15:40 – 16:00 The Long Way to the Discovery of New Magnets Made it Short, Mario Zic (Trinity College 14:00 – 14:15 Interactive Plasma Simulations on Next Generation Supercomputers for Everybody, Strong External Magnetic Field, Francis Filbet (University of Toulouse, France) 11:00 – 11:30 Highly Scalable Sparse Eigensolvers for Large Quantum Physics Problems on Heteroge- Dublin, Ireland) Axel Huebl (Helmholtz-Zentrum Dresden-Rossendorf, Germany) 16:00 – 16:30 Decoupling and Coupling in iPIC3D, a Particle-in-Cell Code for Exascale, Ivy Bo Peng (Royal neous Computing Systems, Achim Basermann (German Aerospace Center, Germany) 14:15 – 14:30 A Portable Platform for Accelerated PIC Codes and its Application to Multi- and Institute of Technology, Sweden) 11:30 – 12:00 How to Do Nothing in Less Time, Ivo Kabadshow (Jülich Supercomputing Centre, Germany) MS22 N-Body Simulations Techniques Many Integrated Core Architectures Using Hybrid MPI/OpenMP, Emmanuel Lanti (EPFL, 16:30 – 16:45 Particle in Fourier Discretization of Kinetic Equations, Jakob Ameres (Technische Universität 12:00 – 12:30 Fault Tolerance and Silent Fault Detection for Higher-Dimensional Discretizations, Dirk Garden 3C Organiser: Walter Dehnen (Leicester University, UK) Switzerland) München, Germany) Pflüger (University of Stuttgart, Germany) 14:00 – 14:20 N-Body Time Integration: Towards Time Reversability, Walter Dehnen (University of Leicester, UK) 14:30 – 14:45 Towards Optimization of a Gyrokinetic Particle-in-Cell (PIC) Code on Large Scale 16:45 – 17:00 Adaptive Mesh Refinement and Other Adaptive Strategies for Vlasov Simulation, Erwan 14:20 – 14:50 A New Reverse Tree-Method for Self Gravity Calculation Applied to Fixed Grid FV Hybrid Architectures, Noé Ohana (EPFL, Switzerland) Deriaz (CNRS, France) MS14 High-Performance Computing in Fluid Mechanics II Methods, Clement Surville (University of Zurich, Switzerland) 14:45 – 15:00 A Thread-Parallel Implementation of High-Energy Physics Particle Tracking on 17:00 – 17:15 Parallelization Strategies for a Semi-Lagrangian Vlasov Code, Katharina Kormann (Max Planck Garden 2A Tobias M. Schneider (EPFL, Switzerland) 14:50 – 15:05 New Time Step Criterion in Gravitational N-Body Simulations, Hasanuddin (University of Many-Core Hardware Platforms, Omar Awile (CERN, Switzerland) Institute for Plasma Physics) 10:30 – 11:00 Turbulence Simulations at Extreme Scales: A Path Towards Exascale, Diego Donzis (Texas Leicester, UK) 17:15 – 17:30 Particle-in-Cell Simulations for Vlasov-Poisson Models, Sever Hirstoaga (INRIA, France) A&M University, USA) 15:05 – 15:25 GENGA: A GPU N-Body Code for Terrestrial Planet Formation, Simon Grimm (University of MS03 Code Generation Techniques for HPC Earth Science Applications 11:00 – 11:30 Fluid Mechanics of Electrochemical Interfaces: Instability and Chaos Near Ion-Selective Zurich, Switzerland) Garden 3B Organiser: William Sawyer (ETH Zurich / CSCS, Switzerland) Surfaces, Ali Mani (Stanford University, USA) 15:25 – 15:45 Gevolution: A Cosmological N-body Code Based on General Relativity, David Daverio 13:00 – 13:30 Firedrake: Automating the Finite Element Method by Composing Abstractions, MS12 Software Engineering Meets Scientific Computing: Generality, Reusability and Performance for 11:30 – 12:00 Multiple Solutions in Free-Surface Flows, Andrew L. Hazel (University of Manchester, UK) (African Institute for Mathematical Sciences, South Africa) Lawrence Mitchell (Imperial College London, UK) Scientific Software Platforms II: Performance and Scalability Requirements 12:00 – 12:15 HPC Simulations of Complex Free-Surface Flow Problems with SPH-Flow Software, 15:45 - 16:00 Towards a Multi Million GPU Cores for Exascale Astrophysical High Order Direct 13:30 – 14:00 Translating Python into GridTools: Prototyping PDE Solvers Using Stencils, Lucas Garden 2BC Organiser: Mauro Santoro (Università della Svizzera Italiana, Switzerland) Amaury Bannier (Nextflow Software, France) N-Body Simulations, Peter Berczik (Heidelberg University, Germany) Benedicic (ETH Zurich / CSCS, Switzerland) 15:30 – 16:00 Scientific Software Engineering: The Role of Research Software Engineers, Simon Hettrick 12:15 – 12:30 A High Resolution Hybrid CUDA-MPI Turbulent Channel Code, Alberto Vela-Martin (Technical 14:00 – 14:15 Omni Compiler and XcodeML: An Infrastructure for Source-to-Source Transforma- (Software Sustainability Institute, UK) University of Madrid, Spain) MS23 Open Source Software (OSS) and High Performance Computing (HPC) tion, Mitsuhisa Sato (RIKEN, Japan) 16:00 – 16:30 Heterogeneous Computations on HPC Infrastructures: Theoretical Framework, Bastien Garden 1A Organiser: Filippo Broggini (ETH Zurich, Switzerland) 14:15 – 14:30 Using GridTools Library to Implement Preconditioned Conjugate Gradient Krylov Chopard (Univeristy of Geneva, Switzerland) MS15 HPC for the Big Data Era 14:00 – 14:30 Open-Source Visualization Based on VTK: Application Case Studies, Jean M. Favre (ETH Solver, Juraj Kardos (Università della Svizzera italiana, Switzerland) 16:30 – 16:45 Quantum-ESPRESSO Open Source Community Code: The Challenge of Continuous Soft- Garden 3B Costas Bekas (IBM Research - Zurich, Switzerland) Zurich / CSCS, Switzerland) 14:30 – 14:45 Using Generated Matrix Kernels for a High-Order ADER-DG Engine, Angelika Schwarz ware Innovation for High-End High Performance Computing, Carlo Cavazzoni (CINECA, Italy) 10:30 – 11:00 Merging the Big Data and HPC Universes: Lessons to be Learned, Costas Bekas (IBM 14:30 – 14:45 Data-Parallel Processing Using Madagascar Open-Source Software Package, Sergey (Technische Universität München, Germany) 16:45 – 17:00 Configuration, Profiling and Tuning of a Complex Biomedical Application: Analysis of ISA Research - Zurich, Switzerland) Fomel (University of Texas at Austin, USA) 14:45 – 15:00 CLAW Code Manipulation for Performance Portability, Valentin Clément (ETH Zurich, Extensions for Floating Point Processing, Marco Ferretti (University of Pavia, Italy) 11:00 – 11:30 Big Data Challenges Arising from Future Experiments, Dirk Pleiter (Jülich Supercomputing 14:45 – 15:00 Salvus: A Flexible Open-Source Package for Full-Waveform Modelling and Inversion, Switzerland) 17:00 – 17:15 Working with Limited Resources: Large-Scale Proteomic Data-Analysis on Cheap Gam- Centre, Germany) Michael Afanasiev (ETH Zurich, Switzerland) ing Desktop PCs, Oliver Martin Bernhardt (Biognosys AG, Switzerland) 11:30 – 11:45 Large Scale Monitoring Data Analytics, Marie-Christine Sawley (Intel, Switzerland)) 15:00 – 15:15 Leveraging the Madagascar Framework for Reproducible Large-scale Cluster and MS04 First-Principles Simulations on Modern and Novel Architectures 11:45 – 12:00 Compute, Analyze and Visualize: Novel Workflows on GPU Accelerated Supercomputers, Cloud Computing, Toby Potter (University of Western Australia, Australia) Garden 1BC Organiser: Marc Torrent (CEA Bruyères-le-Châtel, France) Peter Messmer (NVIDIA Inc., Switzerland) 15:15 – 15:30 Towards Exascale Seismic Imaging & Inversion, Jeroen Tromp (Princeton University, USA) 13:00 – 13:20 Scalable Algorithms for All-Electron Electronic Structure Theory, Volker Blum (Duke 12:00 – 12:15 Accelerated Materials Design: Combining HPC and Cognitive Computing, Peter W.J. Staar 15:30 – 15:45 A Tetrahedral Spectral Element Method for the Seismic Wave Equation, Max Rietmann University, USA) (IBM Research - Zurich, Switzerland) (ETH Zurich, Switzerland) 13:20 – 13:40 Domain Specific Libraries for Material Science Applications, Anton Kozhevnikov (ETH Zurich / CSCS, Switzerland) MS16 Understanding the Dynamics of Planetary Dynamos MS24 Software Libraries in Computational Science for Many-Core Architectures 13:40 – 14:00 Automating and Optimising ABINIT Calculations on HPC Architectures: Challenges Garden 1A Philippe Marti (University of Colorado at Boulder, USA) Auditorium C Organiser: Karl Rupp (Freelance Computational Scientist, Austria) and Possible Solutions., Matteo Giantomassi (Université Catholique de Louvain, Belgium) 10:30 – 11:00 Towards a Better Understanding of Rapidly Rotating Convection by Combining Direct 14:00 – 14:30 Challenges in Software Library Development for GPUs and MIC, Karl Rupp (ETH Zurich, 14:00 – 14:20 VASP on Future Hardware: MIC and GPU Acceleration, Martijn Marsman (University of Numerical Simulations and Asymptotic Modeling, Stephan Stellmach (University of Münster, Switzerland) Vienna, Austria Germany) 14:30 – 15:00 VexCL: Experiences in Developing a C++ Wrapper Library for OpenCL, Denis Demidov 14:20 – 14:40 BigDFT: Flexible DFT Approach to Large Systems Using Adaptive and Localized Basis 11:00 – 11:30 Numerical Simulations of Precession Driven Flows and their Ability to Drive a Dynamo, (Kazan Federal University, Russia) Functions, Thierry Deutsch (CEA, France) Andre Giesecke (Helmholtz-Zentrum Dresden Rossendorf, Germany) 15:00 – 15:30 GHOST: Building Blocks for High Performance Sparse Linear Algebra on Heterogene- 14:40 – 15:00 Sizing Up Linear-Scaling DFT: Recent Applications of ONETEP to Carbon Nanostruc- 11:30 – 12:00 Subcritical Convection in a Rotating Sphere Using an Hybrid 2D/3D Model, Celine Guervilly ous Systems, Moritz Kreutzer (University of Erlangen-Nuremberg, Germany) tures, Arash Mostofi (Imperial College London, UK) (Newcastle University, UK) 15:30 – 16:00 Portability of Performace: The Cases of Kokkos and GridTools, Mauro Bianco (ETH Zurich / CSCS, Switzerland) MS05 High-Performance Computing in Fluid Mechanics I MS17 Applications and Algorithms for HPC in Solid Mechanics I: Plasticity Garden 2A Organiser: Tobias M. Schneider (EPFL, Switzerland) Garden 2BC Organiser: William Curtin (EPFL, Switzerland) 13:00 – 13:30 Numerical Simulation of the Dynamics of Non-Spherical Microcapsules, Anne-Virginie 14:00 – 14:30 The Development of ParaDiS for HCP Crystals, Tom Arsenlis (Lawrence Livermore National Salsac (CNRS & University of Technology of Compiègne, Switzerland) Laboratory, USA) 13:30 – 14:00 High-Performance Computing for Large-Scale Unsteady Simulations of Turbulent 14:30 – 15:00 Deformation and Failure Behavior of Metallic Nanostructures, Yong-Wei ZHANG (A*STAR, Reacting Multi-Phase Flows: Challenges and Perspectives, Vincent Moureau (CORIA & Singapore) CNRS, France) 15:00 – 15:20 An Efficient Interpolation Based Fast Multipole Method for Dislocation Dynamics 14:00 – 14:30 Numerical Simulation of Flows with Sharp Interfaces by the Volume-Of-Fluid Method, Simulations, Pierre Blanchard (INRIA, France) Stephane Zaleski (Université Pierre et Marie Curie, France) 15:20 – 15:40 Multiscale Modelling of Dwell Fatigue in Polycrystalline Titanium Alloys, Zebang Zheng 14:30 – 14:45 AFiD-GPU: A Versatile Navier-Stokes Solver for Turbulent Flows, Xiaojue Zhu (University (Imperial College London, UK) of Twente, Netherlands) 15:40 – 16:00 Atomistic Modelings of Dislocation Cross-Slips in HCP Metals, Zhaoxuan Wu (EPFL, 14:45 – 15:00 GPU-Accelerated Hydrodynamic Simulation of Hydraulic Turbines Using the Finite Switzerland) Volume Particle Method, Siamak Alimirzazadeh (EPFL, Switzerland) www.pasc16.org www.pasc16.org

Friday 10.06

IP Invited Plenary Presentations Minisymposia, Contributed Talks and Welcome to the PASC16 Conference IP06 11:30 - 12:20 Simulations of Hydrogen Ingestion Flashes in Giant Stars Auditorium C Paul Woodward (University of Minnesota, USA) Posters Committee Chairs The Swiss Platform for Advanced Scientific Computing is delighted to welcome you to the PASC16 Conference at the SwissTech Convention Center in Lausanne, Switzer- Peter Bauer (ECMWF, UK) CTS Contributed Talks land. The convention center is located on the shores of Lake Geneva, on the campus Bastien Chopard (University of Geneva, Switzerland) of the École polytechnique fédérale de Lausanne (EPFL), one of the world’s leading Costas Bekas (IBM Research – Zurich, Switzerland) CTS03 Contributed Talks Materials universities. Garden 1BC Chair: Joost VandeVondele (ETH Zurich, Switzerland) William Curtin (EPFL, Switzerland) 09:00 – 09:15 A Distance to Map and Understand Materials and Molecules, and to Predict their Felix Schürmann (EPFL, Switzerland) The PASC Conference is a platform for interdisciplinary research across the areas Properties, Michele Ceriotti (EPFL, Switzerland) Gian-Marco Rignanese (Université Catholique de Louvain, Belgium) 09:15 – 09:30 Ab-Initio Quantum Transport Simulation of Nano-Devices, Sascha Brück (ETH Zurich, of high-performance computing, computer science and various domain sciences. Lucio Mayer (University of Zurich, Switzerland) Switzerland) PASC16 builds on a successful history – with over 350 attendees in 2015 – and is Johan Robertsson (ETH Zurich, Switzerland) 09:30 – 09:45 Parallel Eigensolvers for Plane-Wave Density Functional Theory, Antoine Levitt (INRIA, this year co-sponsored by the Association for Computing Machinery’s (ACM) Special France) 09:45 – 10:00 Diffusion Mechanisms in Li0.5CoO2: A Computational Study, Teutë Bunjaku (ETH Zurich, Interest Group on High Performance Computing (SIGHPC). The support from ACM is Switzerland) recognition of the high quality of the technical program and the increased international 10:00 – 10:15 DFT Study of Realistic Zigzag Graphene Nanoribbons, Prashant Shinde (Empa, Switzerland) Organization Committee outlook of the conference. Full papers accepted for PASC16 will be published in the 10:15 – 10:30 Thermomechanical Modeling of Impacting Particles on a Metallic Surface for the ACM Digital Library associated with the PASC Conference series. Erosion Prediction in Hydraulic Turbines, Sebastian Leguizamon (EPFL, Switzerland) Communications Officer 10:30 – 10:45 Understanding the Magnetic and Conductive Properties of Hybrid Materials by Angela Detjen (ETH Zurich / CSCS, Switzerland) High-Throughput Screening, Davide Tiana (EPFL, Switzerland) Attendees can look forward to three days of stimulating and thought-provoking tech- Conference Coordinator 10:45 – 11:00 Local Density Fitting within a Gaussian and Plane Waves Approach: Accelerating nical sessions, including plenaries, minisymposia, contributed talks, poster sessions, Tatjana Ruefli (ETH Zurich / CSCS, Switzerland) Simulations Based on Density Functional Theory, Dorothea Golze (University of Zurich, PASC networks discussions, and a public lecture. Organizations from industry and Switzerland) CSCS User Update and PASC Networks Discussions academia will be showcasing their products and services at information stands and Maria Grazia Giuffreda (ETH Zurich / CSCS, Switzerland) there will be an update from the Swiss National Supercomputing Centre (CSCS) on the

last day of the conference. MS Minisymposia PASC Networks Discussions Claudio Gheller (ETH Zurich / CSCS, Switzerland) MS25 Applications and Algorithms for HPC in Solid Mechanics II: Multiscale Modelling PASC16 is grateful to EPFL for hosting this event at the SwissTech Convention Center, Garden 2A Organiser: William Curtin (EPFL, Switzerland) Submission System Administrator and Webmaster to the sponsors for their support and to all participants for contributing to a rich and 09:00 – 09:30 On the Use of Thermal Boundary Conditions in a Lubricated Contact Multiscale Monica Frisoni (ETH Zurich / CSCS, Switzerland) rewarding program. Framework, Nicolas Fillot (INSA, France) 09:30 – 09:55 Concurrent Coupling of Particles with a Continuum for Dynamical Motion of Solids, Technical Program Coordinator and ACM PASC16 Papers Proceedings Chair Guillaume Anciaux (EPFL, Switzerland) Timothy Robinson (ETH Zurich / CSCS, Switzerland) 09:55 – 10:20 A Parallel Algorithm for Multiscale Atomistic/Continuum Simulations, Fabio Pavia Treasurer About PASC (ANSYS, Switzerland) (ETH Zurich / CSCS, Switzerland) 10:20 – 10:40 Multiscale Modeling of Frank-Read Source, Jaehyun Cho (EPFL, Switzerland) Michele De Lorenzi 10:40 – 11:00 Multiscale Modelling of Materials Failure Processes: Bridging from Atomistic to The Swiss Platform for Advanced Scientific Computing (PASC) is a structuring project Continuum Scales, James Kermode (University of Warwick, UK) jointly supported by the Swiss University Conference (SUC) and the Council of Fed- Exhibitors eral Institutes of Technology (ETH Board). PASC is coordinated by the Università della MS26 Bridging Scales in Geosciences Svizzera italiana (USI) and the Swiss National Supercomputing Center (ETH Zurich / Garden 1A Organiser: Ylona van Dinther (ETH Zurich, Switzerland) CSCS). 09:00 – 09:30 HPC Challenges Arising in Forward and Inverse Mantle Flow Simulation, Georg Stadler PASC16 also includes information stands from local and global organizations engaged in (New York University, USA) activites related to computational science and HPC. PASC16 participants have the opportunity to get acquainted with research and services from the following organizations: 09:30 – 10:00 Insights from Modeling Frictional Slip Fronts and a Comparison with Experimental Contents Observations, David Kammer (Cornell University, USA) - Centre for Advanced Modeling Science (CADMOS) of the University of Geneva, 10:00 – 10:15 From Tectonic to Seismic Timescales in 3D Continuum Models, Casper Pranger (ETH EPFL and the University of Lausanne, Switzerland Zurich, Switzerland) IP Invited Plenary Presentations 10:15 – 10:30 Non-Periodic Homogeneization for Seismic Forward and Inverse Problems, Yann - Swiss National Supercomputing Centre (CSCS) of ETH Zurich, Switzerland Capdeville (CNRS, France) Six invited plenary presentations including a public lecture. Wednesday 08.06 10:30 – 10:45 Dynamically Linking Seismic Wave Propagation at Different Scales, Filippo Broggini (ETH - Dell Technology Research Manufacturing, Worldwide AP ACM Papers Zurich, Switzerland) 09:00 – 10:00 Foyer Cloud Registration 10:45 – 11:00 Computational Challenges of Electromagnetic Modeling at Multiple Scales, Vladimir - Institute of Computational Science (ICS) of the Università della Svizzera italiana, Twelve peer-reviewed papers published in the PASC16 Conference proceedings. 10:00 – 10:15 Auditorium C Welcome to the Conference Switzerland Nicola Marzari (EPFL, Switzerland) Puzyrev (Barcelona Supercomputing Center, Spain) MS Minisymposia IP01 10:15 – 11:10 Auditorium C Exascale Computing and Beyond - Intel Corporation Computing Innovation, Worldwide More than 140 presentations in 29 subject-specific minisymposia. Marc Snir (Argonne National Laboratory, and University of Illinois at Urbana-Cham- MS27 CADMOS: HPC Simulations, Modeling and Large Data paign, USA) Garden 3C Organiser: Bastien Chopard (Univeristy of Geneva, Switzerland)) - Materials’ Revolution: Computational Design and Discovery of Novel Materials CTS Contributed Talks IP02 11:10 – 12:00 Auditorium C Large Scale Computation in Seismic Exploration 09:00 – 09:30 Numerical Simulation of Falling Non-Spherical Particles with Air Resistance, Jonas Latt (MARVEL) a National Centre of Competence in Research based at EPFL, Switzerland Dave Nichols (Schlumberger Limited, USA) (University of Geneva, Switzerland) Three sessions of contributed talks in Climate & Weather, Life Sciences, Materials, 12:00 – 13:00 Foyer Cloud Lunch 09:30 – 10:00 Efficient Approaches to Model Evolution in Computational Biology, Nicolas Salamin - NVIDIA Co-Design Lab for Hybrid Multicore Computing based at ETH Zurich, Computer Science & Mathematics, Physics, and Engineering. AP 13:00 – 15:00 Auditorium C ACM Papers: Computational Mechanics (Swiss Institute of Bioinformatics, Switzerland) Chair: Jan Hesthaven (EPFL, Switzerland) Switzerland 10:00 – 10:30 Fluid-Structure Interaction for Vascular Flows: From Supercomputers to Laptops, Poster Session MS 13:00 – 15:00 Garden 3A, 3C, Minisymposia Sessions Fifty posters exhibited at a reception with wine and soft drinks. 3B, 1BC, 2A, 2BC Simone Deparis (EPFL, Switzerland) - Software for Exascale Computing (SPPEXA) a DFG Priority Research Programme, 10:30 – 11:00 Progress and Challenges in Multiscale Simulation of Cellular Blood Flow, Cyrus Aidun Germany 15:00 – 15:30 Foyer Cloud Break CSCS Update AP 15:30 – 17:30 Auditorium C ACM Papers: Solvers (Georgia Institute of Technology, USA) Chair: David Keyes (King Abdullah University of Science and Technology, Saudi Arabia) - Birkhäuser | Springer Verlag based in Basel, Switzerland and Heidelberg, Germany The Swiss National Supercomputing Centre will present its roadmap – including MS 15:30 – 17:30 Garden 3A, 2A, 3B, Minisymposia Sessions MS28 Level of Detail in Brain Modeling: Common Abstractions and their Scientific Use information on the upcoming upgrade of Europe’s premier supercomputer Piz Daint. 1BC, 3C, 2BC Garden 2BC Organiser: Markus Diesmann (Jülich Supercomputing Centre, Germany) IP03 18:00 – 18:50 Auditorium C Public Lecture: Big Data Visual Analysis 09:00 – 09:30 Technology for Brain-Scale Simulation at Cellular Resolution, Markus Diesmann (Jülich Information Stands Chris Johnson (University of Utah, USA) Supercomputing Centre, Germany) Scientific Fields Nine organizations from industry and academia are exhibiting their products and 09:30 – 10:00 Multi-Scale Modeling of Cortex at Cellular Resolution, Sacha J. van Albada (Jülich Super- services. computing Centre, Germany) CLIMATE & WEATHER PHYSICS Thursday 09.06 10:00 – 10:15 Reconstruction and Simulation of Neocortical Microcircuitry, Eilif B. Muller (EPFL, Switzerland) SOLID EARTH DYNAMICS COMPUTER SCIENCE & MATHEMATICS PND PASC Network Discussions 10:15 – 10:30 Large-Scale Detailed Neuron Modeling and Simulation, Felix Schürmann (EPFL, Switzerland) IP04 09:00 – 10:00 Auditorium C Challenges for Climate and Weather Prediction in the Era of The Climate & Weather, Materials, Physics, and Solid Earth Dynamics PASC Networks 10:30 – 10:45 In Silico Synthesis of Spatially-Embedded Neuronal Morphologies, Liesbeth Vanherpe Heterogeneous Computer Architectures: Oscillatory Stiffness, LIFE SCIENCES ENGINEERING will meet informally to discuss recent developments in their communities. The network (EPFL, Switzerland) Time-Parallelism, and the Slow Manifold discussions are open to all – please refer to the online program for agendas. Beth Wingate (University of Exeter, UK) 10:45 – 11:00 From Data to Models: A Semi-Automatic Workflow for Large-Scale Brain Models, MATERIALS EMERGING DOMAINS 10:00 – 10:30 Foyer Cloud Break sponsored by Cray Marc-Oliver Gewaltig (EPFL, Switzerland) AP 10:30 – 12:30 Auditorium C ACM Papers: Libraries and Graphs Chair: Torsten Hoefler (ETH Zurich, Switzerland) MS29 Molecular Neuromedicine: Recent Advances by Computer Simulation and Systems Biology CTS 10:30 – 12:30 Garden 3A, 1BC Contributed Talks Sessions Garden 3A Organiser: Paolo Carloni (Jülich Supercomputing Centre, Germany) Industrial and academic sponsors Conference Co-Chairs MS 10:30 – 12:30 Garden 2BC, 2A, Minisymposia Sessions 09:00 – 09:30 Effect of Lipidation for G Protein Mediated Signalling, Ursula Röthlisberger (EPFL, Switzerland) 3B, 1A 09:30 – 10:00 Computer Simulations Provide Guidance for Molecular (Neuro)medicine, Marc Baaden Jan Hesthaven (EPFL Switzerland) 12:30 – 13:30 Foyer Cloud Lunch (CNRS, France) Nicola Marzari (EPFL, Switzerland) 13:30 – 14:00 Auditorium C Flash Session for Posters 10:00 – 10:15 Ligand Binding to the Human Adenosine Receptor hA 2A R in Nearly Physiological Olaf Schenk (Università della Svizzera italiana, Switzerland) MS 14:00 – 16:00 Auditorium C, Minisymposia Sessions Conditions, Giulia Rossetti (Jülich Supercomputing Centre & RWTH Aachen University, Germany) Garden 2BC, 3A, 3C, Laurent Villard (EPFL, Switzerland) 10:15 – 10:45 Exploring Protein Dynamics, Modesto Orozco (Institute for Research in Biomedicine, Spain) 1A, 1BC, 2A, 3B 10:45 – 11:00 Simulations of Ion Channel Modulation by Lipids, Mercedes Alfonso-Prieto (University of 16:00 – 16:30 Foyer Cloud Break Barcelona, Spain) IP05 16:30 – 17:30 Auditorium C Random Explorations of Material Structure Space Chris J. Pickard (University of Cambridge, UK) Papers Committee 17:30 – 19:30 Foyer Cloud Reception and Poster Exhibition Institutional partners PND PASC Network Discussions Papers Co-Chairs Friday 10.06 PND01 Climate & Weather Torsten Hoefler (ETH Zurich, Switzerland) Garden 3A Chair: Christoph Schaer (ETH Zurich, Switzerland) David Keyes (King Abdullah University of Science and Technology, Saudi Arabia) CTS 09:00 – 11:00 Garden 1BC Contributed Talks Sessions PND02 Materials MS 09:00 – 11:00 Garden 2A, 1A, Minisymposia Sessions Garden 3B Chair: Nicola Varini (EPFL, Switzerland) Papers Editorial Board 3C, 2BC, 3A PND03 Physics 11:00 – 11:30 Foyer Cloud Break Garden 1A Chair: Claudio Gheller (ETH Zurich / CSCS, Switzerland) Michael Wehner (Lawrence Berkeley National Laboratory & University of California, USA) IP06 11:30 – 12:20 Auditorium C Simulations of Hydrogen Ingestion Flashes in Giant Stars PND04 Solid Earth Dynamics David Keyes (King Abdullah University of Science and Technology, Saudi Arabia) Paul Woodward (University of Minnesota, USA) Garden 2A Chair: Andreas Fichtner (ETH Zurich, Switzerland) Omar Ghattas (The University of Texas, USA) 12:20 – 12:25 Auditorium C Poster Recognition Ceremony Chair: Maria Grazia Giuffreda (ETH Zurich / CSCS, Switzerland) George Biros (The University of Texas, USA)

12:25 – 12:30 Auditorium C Closing Session Ioannis Xenarios (Swiss Institute of Bioinformatics, Switzerland)

Chair: Thomas Schulthess (ETH Zurich / CSCS, Switzerland) Mark van Schilfgaarde (King’s College London, UK) 12:30 – 14:00 Lunch (own arrangements) Media partners 14:00 – 15:00 Auditorium C CSCS Roadmap and upgrade of Piz Daint George Lake (University of Zurich, Switzerland) Thomas Schulthess (ETH Zurich / CSCS, Switzerland) Jeroen Tromp (Princeton University, USA) PND 15:00 – 18:00 Garden 3A, 3B, PASC Networks Discussions Sessions 1A, 2A SAVE THE DATE