96 CS11 Abstracts

96 CS11 Abstracts IP1 Lessons to Be Learned for Exascale Computing Extreme-Scale Computing: Accelerating Discovery and Innovation Tremendous efforts are put into hardware and software technologies to enable Exaflop computing before the end With petascale systems now being applied to a wide vari- of this decade. Technological limitations will enforce ar- ety of challenging problems, attention is turning to exascale chitectural disruptions in the design of this new class of computing capability and the promise of simulation-based supercomputers. Still most of these changes are not clearly science and engineering. The challenges of making the identified. However, they will challenge the sustainability transition to exascale are formidable, but the expected ben- of most existing software infrastructures and programming efits, including opportunities to accelerate scientific discov- principles used today in computational science and engi- ery and enable new technologies, provide a powerful argu- neering. Focusing on technological trends already imple- ment for a substantial investment in delivering new capabil- mented at moderate scale in modern parallel computers ities that will enable high-fidelity simulations of real-world and clusters, we evaluate their impact on programming and systems. * Managed by UT-Battelle, LLC, for the U.S. De- use of parallel computers for scientific applications. Rec- partment of Energy under contract DE-AC05-00OR22725. ognizing some long known golden performance rules and adapting them to the latest widespread compute resources is the basis for getting good performance today. This will Thomas Zacharia also be a prerequisite for coping with the same problems ORNL at extreme scale in Exaflop computers. [email protected] Gerhard Wellein Erlangen Regional Computing Center (RRZE), Germany IP2 [email protected] Biomolecular Modeling and Simulation: A Field Coming of Age IP5 I will present a recent assessment of the progress in Reverse Engineering The Face biomolecular modeling and simulation, focusing on struc- ture prediction and dynamics, by presenting the field’s his- Creating animated computer generated faces which can tory, metrics for its rise in popularity, early expressed ex- withstand scrutiny on the large screen is a daunting task. pectations, and current significant applications. Despite How does the face move? How does it reflect light? What early unrealistic expectations and the realization that com- information is relevant? How can it be captured and then puter technology alone will not quickly bridge the gap be- transformed to convincingly breath life into a digital hu- tween experimental and theoretical time frames, increases man or fantastic creature? The talk will give examples of in computational power and improvements in algorithms new technologies and methodologies developed to achieve and force fields are propelling the field onto a productive this in blockbuster films including ”Avatar” and will point trajectory to become full partner with experiment. Re- the way to the next generation of computer generated char- search research on RNA and chromatin folding will also be acters by showing the increasing importance of computa- presented. tional simulation and discovering what is really going on underneath the skin. Tamar Schlick Howard Hughes Medical Inst Mark Sagar Department of Mathematics and Chemistry Weta Digital [email protected] [email protected] IP3 IP6 Kinetic Methods for CFD Discovery of Patterns in Global Earth Science Data using Data Mining Computational fluid dynamics is based on direct discretiza- tions of the Navier-Stokes equations. The traditional ap- The climate and earth sciences have recently undergone proach of CFD is now being challenged as new multi- a rapid transformation from a data-poor to a data-rich scale and multi-physics problems have begun to emerge in environment. In particular, climate and ecosystem re- many fields – in nanoscale systems, the scale separation lated observations from remote sensors on satellites, as assumption does not hold; macroscopic theory is there- well as outputs of climate or earth system models from fore inadequate, yet microscopic theory may be impractical large-scale computational platforms, provide terabytes of because it requires computational capabilities far beyond temporal, spatial and spatio-temporal data. These mas- our present reach. Methods based on mesoscopic theories, sive and information-rich datasets offer huge potential for which connect the microscopic and macroscopic descrip- understanding and predicting the behavior of the Earth’s tions of the dynamics, provide a promising approach. We ecosystem and for advancing the science of climate change. will present two mesoscopic methods: the lattice Boltz- This talk will present our recent research in discovering mann equation and the gas-kinetic scheme, and their ap- interesting relationships among climate variables from var- plications to simulate various complex flows. ious parts of the Earth. Li-Shi Luo Vipin Kumar Old Dominion University University of Minnesota [email protected] [email protected] IP4 IP7 Application Performance in the Multi-Core Era Interoperable Unstructured Mesh Technologies for CS11 Abstracts 97 Petascale Computations Department of Mathematics, Virginia Tech [email protected] The advent of petascale computing will enable increasingly complex, realistic simulations of PDE-based applications. Sliman Adjerid, Numerous software tools are used to help manage the com- Department of Mathematics plexity of these simulations, including computer-aided de- Virginia Tech sign systems used to represent the geometry of the com- [email protected] putational domain, advanced mesh generation tools to dis- cretize those domains, solution adaptive methods to im- prove the accuracy and efficiency of simulation techniques, CP1 and parallel tools such as dynamic partitioning to ease im- Assessment of Collocation and Galerkin Ap- plementation on today’s computer architectures. However, proaches to Linear Diffusion Equations with Ran- managing the complexity of interactions between these ser- dom Data vices on massively parallel distributed memory computers is becoming increasingly difficult, leaving developers little We compare the performance of stochastic Galerkin and time to focus on the science of their applications. The collocation methods for solving PDEs with random data. Interoperable Tools for Advanced Petascale Simulations The Galerkin method requires solution of a single algebraic (ITAPS) center focuses on providing tools to fill specific system that is dramatically larger than deterministic sys- technology gaps, along with underlying interfaces provid- tems. The collocation method requires many deterministic ing interoperability between these tools. In this talk, I will solves, which facilitates use of existing software. However, describe the foundational concepts behind the ITAPS in- the number of unknowns for collocation methods can be teroperability goals and show several examples of applica- considerably larger than for Galerkin methods. Experi- tions leveraging ITAPS technologies to increase simulation mental results indicate that for stochastically linear prob- accuracy, operate more effectively on complex computa- lems, Galerkin methods are highly competitive. tional domains, or reduce the total time to solution. Howard C. Elman, Christopher Miller Lori A. Diachin University of Maryland, College Park Lawrence Livermore National Laboratory [email protected], [email protected] [email protected] Eric Phipps IP8 Sandia National Laboratories Optimization and Uncertainty Quantification Department Complexity Reduction in Partial Differential Equa- [email protected] tions Mathematical models of complex physical problems can Raymond Tuminaro be based on heterogeneous partial differential equations Sandia National Laboratories (PDEs), i.e. on boundary-value problems of different kind [email protected] in different subregions of the computational domain. In different circumstances, especially in control and optimization problems for parametrized PDEs, reduced order mod- CP1 els such as the reduced basis method can be used to allevi- New Hermite Multiwavelet Based Finite Elements ate the computational complexity. After introducing some for Numerical Solution of Biharmonic Equation illustrative examples, in this presentation several solution algorithms will be proposed and a few representative ap- We present a new family of Hermite multiwavelets with plications to blood flow modeling, sports design, and the significantly improved quantitative properties and an in- environment will be addressed. crementally solved, adaptive finite element method based on these wavelets. The local generalized semiorthogo- Alfio Quarteroni nal wavelets lead to asymptotically optimal conditioning, Ecole Pol. Fed. de Lausanne where the resulting multilevel finite element system is Alfio.Quarteroni@epfl.ch sparse and block diagonal, the system is solved in an incremental and adaptive manner. We finally demonstrate adaptive, incremental solution of a biharmonic equation in CP1 two dimensions. The Discontinuous Galerkin Method for Hyper- bolic Problems on Tetrahedral Meshes: A Poste- Sarosh M. Quraishi riori Error Estimation Department of Mechanical Engg., Institute of Technology Banaras Hindu University We construct simple, efficient and asymptotically correct a [email protected] posteriori error estimates for discontinuous finite element solutions of three-dimensional scalar first-order hyperbolic

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