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Introduction to the TeraGrid

Introduction to the TeraGrid. Daniel S. Katz d.katz@ieee.org Lead, LONI as a TeraGrid Resource Provider Director of Science, TeraGrid GIG Director, Cyberinfrastructure Development, Center for Computation & Technology, LSU Adjunct Associate Professor,

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Introduction to the TeraGrid

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  1. Introduction to the TeraGrid Daniel S. Katz d.katz@ieee.org Lead, LONI as a TeraGrid Resource Provider Director of Science, TeraGrid GIG Director, Cyberinfrastructure Development, Center for Computation & Technology, LSU Adjunct Associate Professor, Electrical and Computer Engineering Department, LSU

  2. World’s largest open scientific discovery infrastructure Leadership class resources at eleven partner sites combined to create an integrated, persistent computational resource High-performance networks High-performance computers (>1 Pflops (~100,000 cores) -> 1.75 Pflops) And a Condor pool (w/ ~13,000 CPUs) Visualization systems Data Collections (>30 PB, >100 discipline-specific databases) Science Gateways User portal User services - Help desk, training, advanced app support Allocated to US researchers and their collaborators through national peer-review process Generally, review of computing, not science Extremely user-driven MPI jobs, ssh or grid (GRAM) access, etc. What is the TeraGrid?

  3. Governance • 11 Resource Providers (RPs) funded under separate agreements with NSF • Different start and end dates • Different goals • Different agreements • Different funding models • 1 Coordinating Body – Grid Integration Group (GIG) • University of Chicago/Argonne • Subcontracts to all RPs and six other universities • 7-8 Area Directors • Working groups with members from many RPs • TeraGrid Forum with Chair

  4. TeraGrid

  5. TG New Large Resources Blue Waters@NCSA NSF Track 1 10 PF peak Coming in 2011 • Ranger@TACC • First NSF ‘Track2’ HPC system • 504 TF • 15,744 Quad-Core AMD Opteron processors • 123 TB memory, 1.7 PB disk • Kraken@NICS (UT/ORNL) • Second NSF ‘Track2’ HPC system • 170 TF Cray XT4 system • To be upgraded to Cray XT5 at 1 PF • 10,000+ compute sockets • 100 TB memory, 2.3 PB disk • Something@PSC • Third NSF ‘Track2’ HPC system

  6. Advanced Scientific All 19 Others Atmospheric Computing 4% Sciences 2% 3% Earth Sciences 3% Molecular Chemical, Thermal Biosciences Systems 31% 5% Materials Research 6% Astronomical Sciences 12% Chemistry 17% Physics 17% Who Uses TeraGrid (2007)

  7. How TeraGrid Is Used 2006 data

  8. POPS (for now) User Portal Science Gateways Command Line Viz Service Data Service How One Uses TeraGrid RP 1 RP 2 TeraGrid Infrastructure (Accounting, Network, Authorization,…) Network, Accounting, … RP 3 Compute Service Slide courtesy of Dane Skow and Craig Stewart

  9. User Portal: portal.teragrid.org

  10. Access to resources • Terminal: ssh, gsissh • Portal: TeraGrid user portal, Gateways • Once logged in to portal, click on “Login” • Also, SSO from command-line

  11. User Portal: User Information • Knowledge Base for quick answers to technical questions • Documentation • Science Highlights • News and press releases • Education, outreach and training events and resources

  12. Data Storage Resources • GPFS-WAN • 700 TB disk storage at SDSC, accessible from machines at NCAR, NCSA, SDSC, ANL • Data Capacitor • 535 TB storage at IU, including databases • Data Collections • Storage at SDSC (files, databases) for collections used by communities • Tape Storage • Available at IU, NCAR, NCSA, SDSC • Access is generally through GridFTP (through portal or command-line)

  13. Science Gateways Slide courtesy of Nancy Wilkins-Diehr • A natural extension of Internet & Web 2.0 • Idea resonates with Scientists • Researchers can imagine scientific capabilities provided through familiar interface • Mostly web portal or web or client-server program • Designed by communities; provide interfaces understood by those communities • Also provide access to greater capabilities (back end) • Without user understand details of capabilities • Scientists know they can undertake more complex analyses and that’s all they want to focus on • TeraGrid provides tools to help developer • Seamless access doesn’t come for free • Hinges on very capable developer

  14. Biology and Biomedicine Science Gateway Open Life Sciences Gateway The Telescience Project Grid Analysis Environment (GAE) Neutron Science Instrument Gateway TeraGrid Visualization Gateway, ANL BIRN Open Science Grid (OSG) Special PRiority and Urgent Computing Environment (SPRUCE) National Virtual Observatory (NVO) Linked Environments for Atmospheric Discovery (LEAD) Computational Chemistry Grid (GridChem) Computational Science and Engineering Online (CSE-Online) GEON(GEOsciences Network) Network for Earthquake Engineering Simulation (NEES) SCEC Earthworks Project Network for Computational Nanotechnology and nanoHUB GIScience Gateway (GISolve) Gridblast Bioinformatics Gateway Earth Systems Grid Astrophysical Data Repository (Cornell) Current Science Gateways Slide courtesy of Nancy Wilkins-Diehr

  15. Focused Outreach • Campus Champions • Volunteer effort of a staff member at a university • Pathways for Broadening Participation • Low-level trial effort • TeraGrid RP staff have extended interaction with MSIs • Both • Have initial small TG allocation • Can create and distribute suballocations very quickly • Work with users as needed to help them

  16. Hurricanes and tornadoes cause massive loss of life and damage to property TeraGrid supported spring 2007 NOAA and University of Oklahoma Hazardous Weather Testbed Major Goal: assess how well ensemble forecasting predicts thunderstorms, including the supercells that spawn tornadoes Nightly reservation at PSC, spawning jobs at NCSA as needed for details Input, output, and intermediate data transfers Delivers “better than real time” prediction Used 675,000 CPU hours for the season Used 312 TB on HPSS storage at PSC TG App: Predicting storms Slide courtesy of Dennis Gannon, ex-IU, and LEAD Collaboration

  17. App: GridChem Different licensed applications with different queues Will be scheduled for workflows Slide courtesy of Joohyun Kim

  18. Apps: Genius and Materials Fully-atomistic simulations of clay-polymer nanocomposites Modeling blood flow before (during?) surgery Why cross-site / distributed runs? Rapid turnaround, conglomeration of idle processors to run a single large job Run big compute & big memory jobs not possible on a single machine LAMMPS on TeraGrid HemeLB on LONI Slide courtesy of Steven Manos and Peter Coveney

  19. TeraGrid: Both Operations and Research Looking for science that needs TG and NGS/DEISA/UK • Operations • Facilities/services on which users rely • Infrastructure on which other providers build AND • R&D • Learning how to do distributed, collaborative science on a global, federated infrastructure • Learning how to run multi-institution shared infrastructure

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