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High Performance Computing at RCAC and Purdue Faisal Saied Senior Research Scientist

High Performance Computing at RCAC and Purdue Faisal Saied Senior Research Scientist Rosen Center for Advanced Computing Computing Research Institute. Acknowledgements. Hansang Bae  Larry Biehl  Phil Cheeseman Steve Clark Kay Hunt Chinh Le Bruce Loftis

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High Performance Computing at RCAC and Purdue Faisal Saied Senior Research Scientist

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  1. High Performance Computing at RCAC and Purdue Faisal Saied Senior Research Scientist Rosen Center for Advanced Computing Computing Research Institute

  2. Acknowledgements • Hansang Bae  • Larry Biehl  • Phil Cheeseman • Steve Clark • Kay Hunt • Chinh Le • Bruce Loftis • Mike Marsh •    Dwight McKay • Bryan Putnam • Gilbert Rochon • M. Sayeed • Jeff Schwab •    Dave Seaman • Mike Shuey •    Lin Sun • Bill Whitson • Gary Bertoline, RCAC • Maarten de Hoop, Math • Noah Diffenbaugh, EAS • Steve Dong, Math • Tom Downar, Nucl Eng, CRI •   Rudi Eigenmann, ECE • Ahmed Elmagarmid , CS, CC • Ananth Grama, CS •    Chris Hoffmann, CS, CRI •   Gerhard Klimeck, ECE, NCN •    Anastasios S. Lyrintzis, AAE • Jayathi Murthy, Mech Eng •    Neubert Neumeister, Physics •   Ahmed Sameh, CS • Alejandro Strachan, MSE

  3. Overview • The role of High Performance Computing in research • A brief history of supercomputing • HPC applications, HPC research at Purdue • Rosen Center support for HPC • Can we do more here at Purdue?

  4. Overarching questions throughout this presentation: Is it happening here? Can we make it happen here?

  5. The Rosen Center for Advanced Computing (RCAC) is the research support unit within ITaP. RCAC areas of strength include • High performance computing • Support for computational science research • High-end visualization • Grid computing; Condor; Science gateways • Education • Purdue Terrestrial Observatory

  6. New leadership at RCAC/ITaP Gerry McCartney, VP for Information Technology Bruce Loftis, Executive Director for RCAC

  7. Important units/projects related to HPC at Purdue Cyber Center (CC) Computing Research Institute (CRI) NCN; NanoHub Center for Computational and Applied Math (CCAM) Advanced Computer Systems Lab (ACSL) Discovery Park

  8. Overview • The role of High Performance Computing in research • A brief history of supercomputing • HPC applications, HPC research at Purdue • Rosen Center support for HPC • Can we do more here at Purdue?

  9. Computational Science and Engineering is widely regarded as the third leg of scientific research, complementing theory and experiment. Computational Science and Engineering, along with the infrastructure to support it, is an important differentiator in scientific research today.

  10. High performance computing (HPC) refers to high end resources for computing, data storage, networking, visualization. There is a confluence of trends in the growing research needs of computational scientists, and the availability of more powerful hardware that is powering very rapid advances in HPC.

  11. Some application characteristics that lead to a need for HPC E.g. Model 2D flow over wing Model full aircraft in 3D

  12. Important reports on High Performance Computing: 1982:   Lax report: Large Scale Computing in Science and Engineering 1993:   Branscomb report: From desktop to Teraflop: Exploiting the U.S. lead in High Performance Computing 1995:   Hayes report: Future of the NSF Supercomputing Centers Program 2003:   Atkins report: Revolutionizing Science and Engineering through Cyberinfrastructure 2005:   NRC: Getting up to Speed: The Future of Supercomputing 2005:   PITAC: Computational Science: Ensuring America's Competitiveness

  13. Learning & Workforce Development Cyberinfrastructure components (Deborah Crawford, NSF) Collaboratories, Observatories, & Virtual Organizations Data, Data Analysis & Visualization High Performance Computing

  14. HPC pyramid National Centers Campus Level (RCAC/ITaP) Department Research group

  15. Some research areas that need HPC •    Climate Modeling •    Weather Forecasting • Storm Modeling •    Computational Nanotechnology •    Astrophysics •    Cosmology •   Numerical Relativity •    High Energy Physics •   Quantum Chromodynamics •    Condensed Matter Physics •   Molecular Dynamics •    Proteomics •   BioInformatics •   Ion Channel Simulations •    Virus Structure •    Bio-medical Informatics •   Bio-medical Engineering •    Drug Design •   Geophysics •    Seismic Modeling •   Oil Reservoir Simulations •    Earthquake modeling, engineering •   Groundwater modeling • Nuclear Engineering • Computational Fluid Dynamics   • Numerical Wind Tunnel; Aircraft design •   Aeronautical engineering •  Computational Chemistry •   Crash testing (automotive industry)

  16. Overview • The role of High Performance Computing in research • A brief history of supercomputing • HPC applications, HPC research at Purdue • Rosen Center support for HPC • Can we do more here at Purdue?

  17. Gordon Moore made his famous observation in 1965, just four years after the first planar integrated circuit was discovered. The press called it "Moore's Law" and the name has stuck. In his original paper, Moore observed an exponential growth in the number of transistors per integrated circuit and predicted that this trend would continue.

  18. Seymour Cray http://www.nsa.gov/museum/cray.jpg

  19. Cedar Machine University of Illinois at Urbana-Champaign 1984-1991 Architecture: Hierarchical Shared Memory Dave Kuck, Ahmed Sameh, Duncan Lawrie Cosmic Cube Caltech 1981-1987 Architecture: Hypercube Geoffrey Fox, Chuck Seitz

  20. Blue Gene

  21. Earth Simulator

  22. Mare Nostrum

  23. Maxwell’s Equation Navier-Stokes Schrödinger Equation FFT Poisson Equation

  24. HPC Computational Problems and Algorithms Dense Linear Algebra, Sparse Linear Algebra Linear Solvers Krylov Solvers Preconditioners Lanczos method Fast Fourier Transforms N-Body problem

  25. Overview • The role of High Performance Computing in research • A brief history of supercomputing • HPC applications, HPC research at Purdue • Rosen Center support for HPC • Can we do more here at Purdue?

  26. Purdue has a considerable strengths in the area of High Performance Computing, both in HPC research and HPC applications.

  27. Atomistic-level simulations of molecular crystals under dynamical loading Alejandro Strachan, School of Materials Engineering • 245,760 Molecules ~ 6.88 million atoms • Shock along a-axis - the [100] direction • System Size: 184.27 x 19.27 x 19.47 nm Collision with slab, particle velocity = -Up Shock propagates to right with speed = Us-Up

  28. Aortic arc UC/ANL PSC PU NCSA IU ORNL TACC SDSC Biomechanics, human arterial tree TeraGrid Modeling arterial blood flow on the TeraGrid Steve Dong, Math, CCAM Parallel computing Grid computing

  29. Climate change research Noah Diffenbaugh, EAS Climate and Earth System Dynamics Group Purdue Climate Change Research Center (PCCRC)

  30. Climate change research Matt Huber, EAS Climate and Earth System Dynamics Group Purdue Climate Change Research Center (PCCRC)

  31. High energy physics Norbert Neumeister, Physics

  32. A1 B1 C2 A2 B2 C3 A3 B3 C4 A4 Parallel numerical algorithms research Ahmed Sameh, CS Advances in mathematical algorithms and scientific software can complement advances in computing hardware. Reduced system

  33. Finite elements and sparse matrices Ahmed Sameh, CS Sami Kilic, Bosphorus University

  34. Fast multipole methods Biological networks Atomistic models of biomembranes Ananth Grama, CS

  35. Inverse problems in geo-physics Maarten de Hoop, Math, CCAM Geo-Mathematical ImagingGroup (GMIG)

  36. Compilers HPC System Performance Evaluation Grid middleware Rudi Eigenmann, ECE Polaris parallelizing compiler OpenMP I-Share SPEC HPC benchmarks

  37. Homeland Security Simulations WTC animation team: Chris Hoffmann, CS and CRI Mete Sozen, Ayhan Irfanoglu, Civil Eng Paul Rosen, Oscar Ardila-Giraldo, Ingo Brachmann. The Pentagon simulation core team: Mete Sozen, Voicu Popescu, Sami Kilic, Chris Hoffmann

  38. Nuclear reactor simulations Tom Downar, Nuclear Eng and CRI

  39. Computational nanotechnology Gerhard Klimeck, ECE, NCN

  40. Heat transfer in nanodevices Jayathi Murthy, ME

  41. Virus structure Michael Rossmann, Biology

  42. Computational Quantum Chemistry Joseph Francisco, Chemistry

  43. Computational Quantum Chemistry Sabre Kais and Qicun Shi, Chemistry

  44. Computational Chemistry and Biological NMR Carol Post, Medicinal Chemistry and Molecular Pharmacology Computational fluid dynamics John Abraham, ME Charles Merkle, ME and Aero Steve Frankel, ME Rocket engine modeling Gregory A. Blaisdell, Aero/Astro Anastasios (Tasos) S. Lyrintzis, Aero/Astro Chemical Informatics; Discovering new catalysts Jim Caruthers, Chem Eng Delgass, Chem, Chem Eng Ken Thomson, Chem Eng

  45. Homeland Security Alok Chaturvedi, Krannert Combustion; Turbulent reacting flows Energy Research Jay Gore, ME Bio-informatics; Protein structure/function Daisuke Kihara, Biology & CS Complex fluids; Cell membranes Igal Szleifer

  46. Large scale databases Ahmed Elmagarmid, CS Computer security Gene Spafford, CS Distributed Systems and Storage Architectures Suresh Jaganathan, CS Bio-molecular simulations; Numerical integrators Bob Skeel, CS Compilers, Program optimization Samuel Midkiff, ECE Computer architecture; high-performance microprocessors T. N. Vijaykumar, ECE

  47. Overview • The role of High Performance Computing in research • A brief history of supercomputing • HPC applications, HPC research at Purdue • Rosen Center support for HPC • Can we do more here at Purdue?

  48. High end visualization Envision Center Gary Bertoline Laura Arns Steve Dunlop

  49. Purdue Terrestrial Observatory Gilbert Rochon Larry Biehl

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