Swiss Contribution to SC10

A look to the schedule of the Supercomputing Conference (SC10) in New Orleans (November 13-19, 2010) shows that Switzerland is being represented in panels, doctoral research showcases and as a ACM Gordon Bell Finalist.

Will Sawyer (CSCS) will be chair of the technological thrust area Addressing Climate Change Uncertainties.

Each year, the SC Technical Program highlights key thrust areas that are integrated throughout the various components of the program to showcase the SC community’s impact on these new and emerging fields. For SC10, the technological thrust areas are climate simulation, heterogeneous computing and data-intensive computing. Read on an article introducing the three thrust areas.

Sadaf R. Alam (CSCS) is member of the Technical Paper program committee and of the Performance Committee. Sadaf will be Chair of doctoral research showcase, has an accepted technical paper (co-author) on Optimal Utilization of Heterogeneous Resources for Biomolecular Simulations and will present a poster at PGAS booth.

John Biddiscombe (CSCS) will moderate the Panel Parallel I/O: Libraries and Applications, Making the Most of Resources.

The need for parallel IO is becoming ever more pressing – With several libraries available, some more established than others, and some seemingly filling niche roles for particular scientific domains, the developer has a difficult time choosing the right library, and getting the best performance from it. If parallel file systems can be scaled up to support more and more IO nodes and metadata servers, then is the issue of raw bandwidth a ‘solved’ problem? If so, how can library developers ensure that scientific applications get the maximum performance without requiring extensive understanding of the underlying methods and issues. In this panel, we bring together developers of some of the leading parallel IO libraries used in the scientific computing community and ask how they can be best used by developers (such as climate modelers) producing prodigious amounts of data and how will the libraries change to meet future needs.

Anton Kozhevnikov (ETH Zürich), Adolfo G. Eguiluz (University of Tennessee, Knoxville) and Thomas C. Schulthess (ETH Zürich/CSCS) are ACM Gordon Bell finalists and will present Toward First Principles Electronic Structure Simulations of Excited States and Strong Correlations in Nano- and Materials Science.

Methods based on the many-body Green’s function are generally accepted as the path forward beyond Kohn-Sham based density functional theory, in order to compute from first principles electronic structure of materials with strong correlations and excited state properties in nano- and materials science. Here we present an efficient method to compute the screened Coulomb interaction W, the crucial and computationally most demanding ingredient in the GW method, within the framework of the all-electron Linearized Augmented Plane Wave method. We use the method to compute from first principles the frequency dependent screened Hubbard U parameter for La2CuO4, the canonical parent compound of several cuprate high-temperature superconductors. These results were computed at scale on the Cray XT5 at ORNL, sustaining 1.30 petaflop. We discuss the details of the algorithm and implementation that allowed us to reach high efficiency and minimal time to solution on today’s petaflops supercomputers.