June 26, 2006 TeraGrid A National Production Cyberinfrastructure Facility Scott Lathrop TeraGrid Director of Education, Outreach and Training University of Chicago and Argonne National Laboratory

June 26, 2006 TeraGrid: Integrating NSF Cyberinfrastructure SDSC TACC UC/ANL NCSA ORNL PU IU PSC TeraGrid is a facility that integrates computational, information, and analysis resources at the San Diego Supercomputer Center, the Texas Advanced Computing Center, the University of Chicago / Argonne National Laboratory, the National Center for Supercomputing Applications, Purdue University, Indiana University, Oak Ridge National Laboratory, the Pittsburgh Supercomputing Center, and the National Center for Atmospheric Research. NCAR Caltech USC-ISI Utah Iowa Cornell Buffalo UNC-RENCI Wisc

June 26, 2006 TeraGrid Vision TeraGrid will create integrated, persistent, and pioneering computational resources that will significantly improve our nation’s ability and capacity to gain new insights into our most challenging research questions and societal problems. –Our vision requires an integrated approach to the scientific workflow including obtaining access, application development and execution, data analysis and management, and collaboration.

June 26, 2006 TeraGrid Objectives DEEP Science: Enabling Petascale Science –Make Science More Productive through an integrated set of very-high capability resources Address key challenges prioritized by users WIDE Impact: Empowering Communities –Bring TeraGrid capabilities to the broad science community Partner with science community leaders and educators OPEN Infrastructure, OPEN Partnership –Provide a coordinated, general purpose, reliable set of services and resources Partner with campuses and grids

June 26, 2006 TeraGrid DEEP SCIENCE Objectives Enabling Petascale Science Make Science More Productive through an integrated set of very-high capability resources –Address key challenges prioritized by users Ease of Use: TeraGrid User Portal –Significant and deep documentation and training improvements –Addresses user tasks related to allocations, accounts Breakthroughs: Advanced Support for TeraGrid Applications (ASTA) –Hands-on, “Embedded” consultant to help teams bridge a gap Seven user teams have been helped Eight user teams currently receiving assistance Five proposed projects with new user teams New Capabilities driven by user surveys –WAN Parallel File System for remote I/O (move data only once!) –Enhanced workflow tools (added GridShell, VDS)

June 26, 2006 ANL/UCIUNCSAORNLPSCPurdueSDSCTACC Computational Resources Itanium 2 (0.5 TF) IA-32 (0.5 TF) Itanium2 (0.2 TF) IA-32 (2.0 TF) Itanium2 (10.7 TF) SGI SMP (7.0 TF) Dell Xeon (17.2TF) IBM p690 (2TF) Condor Flock (1.1TF) IA-32 (0.3 TF) XT3 (10 TF) TCS (6 TF) Marvel (0.3 TF) Hetero (1.7 TF) IA-32 (11 TF) Itanium2 (4.4 TF) Power4+ (15.6 TF) Blue Gene (5.7 TF) IA-32 (6.3 TF) Online Storage20 TB32 TB1140 TB1 TB300 TB26 TB1400 TB50 TB Mass Storage1.2 PB5 PB2.4 PB1.3 PB6 PB2 PB Data Collections 5 Col. >3.7 TB URL/DB/ GridFTP > 30 Col. URL/SRB/DB/ GridFTP 4 Col. 100GB-6TB SRB/Portal/O PeNDAP >70 Col. >1 PB GFS/SRB/ DB/GridFTP 4 Col TB SRB/Web Services/ URL InstrumentsProteomics X-ray Cryst. SNS and HFIR Facilities Visualization Resources RI: Remote Interact RB: Remote Batch RC: RI/Collab RI, RC, RB IA-32, 96 GeForce 6600GT RB SGI Prism, 32 graphics pipes; IA-32 RI, RB IA-32 + Quadro4 980 XGL RB IA-32, 48 Nodes RBRI, RC, RB UltraSPARC IV, 512GB SMP, 16 gfx cards TeraGrid Resources Over 100 TeraFlops in Computing Resources

June 26, 2006 TeraGrid Usage 33% Annual Growth PACI Systems

June 26, 2006 TeraGrid PI’s By Institution as of May 2006 TeraGrid PI’s Blue: 10 or more PI’s Red: 5-9 PI’s Yellow: 2-4 PI’s Green: 1 PI

June 26, 2006 TeraGrid User Community 160 DAC proposals in FY06 continues strong growth in new users investigating the use of TeraGrid for their science. The Development Allocations Committee (DAC) accepts requests to develop applications, experiment with TeraGrid platforms, or use TeraGrid systems for classroom instruction.

June 26, 2006 Ease of Use: TeraGrid User Portal Account Management –Manage my allocation(s) –Manage my credentials –Manage my project users Information Services –TeraGrid resources & attributes –job queues –load and status information Documentation –User Info documentation –contextual help for interfaces Consulting Services –help desk information –portal feedback channel Allocation Services –How to apply for allocations –Allocation request/renewal Eric Roberts

June 26, 2006 Advanced Support for TeraGrid Applications

● LSMS- locally self-consistent multiple scattering method is a linear scaling ab initio electronic structure method (Gordin Bell prize winner) ● Achieves as high as 81% peak performance of CRAY- XT3 Wang (PSC), Stocks, Rusanu, Nicholson, Eisenbach (ORNL), Faulkner (FAU) Magnetic Nanocomposites Wang (PSC) Direct quantum mechanical simulation on Cray XT3. Goal: nano-structured material with potential applications in high density data storage: 1 particle/bit. –Need to understand influence of these nanoparticles on each other. A petaflop machine would enable realistic simulations for nanostructures of ~ 50nm (~ 5M atoms).

June 26, 2006 Homogeneous turbulence driven by force of Arnold-Beltrami- Childress (ABC) form VORTONICS Boghosian (Tufts) Physical challenges: Reconnection and Dynamos –Vortical reconnection governs establishment of steady-state in Navier-Stokes turbulence –Magnetic reconnection governs heating of solar corona –The astrophysical dynamo problem. Exact mechanism and space/time scales unknown and represent important theoretical challenges Computational challenges: Enormous problem sizes, memory requirements, and long run times –requires relaxation on space-time lattice of 5-15 Terabytes. –Requires geographically distributed domain decomposition (GD3): DTF, TCS, Lonestar Real time visualization at UC/ANL –Insley (UC/ANL), O’Neal (PSC), Guiang (TACC)

June 26, 2006 Largest and most detailed earthquake simulation of the southern San Andreas fault. First calculation of physics-based probabilistic hazard curves for Southern California using full waveform modeling rather than traditional attenuation relationships. Computation and data analysis at multiple TeraGrid sites. Workflow tools enable work at a scale previously unattainable by automating the very large number of programs and files that must be managed. TeraGrid staff Cui (SDSC), Reddy (GIG/PSC) Simulation of a magnitude 7.7 seismic wave propagation on the San Andreas Fault. 47 TB data set. TeraShake / CyberShake Olsen (SDSU), Okaya (USC) Major Earthquakes on the San Andreas Fault, 1680-present 1906 M M 7.7

June 26, 2006 Searching for New Crystal Structures Deem (Rice) Searching for new 3-D zeolite crystal structures in crystallographic space Requires 10,000s of serial jobs through TeraGrid. Using MyCluster/GridShell to aggregate all the computational capacity on the TeraGrid for accelerating search. TG staff Walker (TACC) and Cheeseman (Purdue)

June 26, 2006 TeraGrid WIDE IMPACT Objectives Empowering Communities Bring TeraGrid capabilities to the broad science community –Partner with science community leaders - “Science Gateways” Science Gateways Program –Originally ten partners, now 21 and growing Reaching over 100 Gateway partner institutions (PIs) Anticipating order of magnitude increase in users via Gateways Education, Outreach, and Training –National collaborations integrating TeraGrid resources

June 26, 2006 TeraGrid Science Gateways Initiative: Community Interface to Grids Common Web Portal or application interfaces (database access, computation, workflow, etc). “Back-End” use of TeraGrid computation, information management, visualization, or other services. Standard approaches so science gateways may readily access resources in any cooperating Grid without technical modification.

June 26, 2006 Science Gateway Partners Open Science Grid (OSG) Special PRiority and Urgent Computing Environment (SPRUCE, UChicago) National Virtual Observatory (NVO, Caltech) Linked Environments for Atmospheric Discovery (LEAD, Indiana) Computational Chemistry Grid (GridChem, NCSA) Computational Science and Engineering Online (CSE-Online, Utah) GEON(GEOsciences Network) (GEON, SDSC) Network for Earthquake Engineering Simulation (NEES, SDSC) SCEC Earthworks Project (USC) Astrophysical Data Repository (Cornell) CCR ACDC Portal (Buffalo) Network for Computational Nanotechnology and nanoHUB (Purdue) GIScience Gateway (GISolve, Iowa) Biology and Biomedicine Science Gateway (UNC RENCI) Open Life Sciences Gateway (OLSG, UChicago) The Telescience Project (UCSD) Grid Analysis Environment (GAE, Caltech) Neutron Science Instrument Gateway (ORNL) TeraGrid Visualization Gateway (ANL) BIRN (UCSD) Gridblast Bioinformatics Gateway (NCSA) Earth Systems Grid (NCAR) SID Grid (UChicago)

June 26, 2006 TeraGrid Science Gateway Partner Sites TG-SGW-Partners 21 Science Gateway Partners (and growing) - Over 100 partner Institutions

June 26, 2006 TeraGrid Education, Outreach and Training The mission is to engage larger and more diverse communities of researchers, educators and learners in discovering, using, and contributing to TeraGrid. The goals are to: –Enable awareness and broader community access to TeraGrid –Promote diversity among all activities –Foster partnerships to sustain and scale-up best practices

June 26, 2006 K-12 Outreach Computational science workshops for K-12 teachers, and pre-service students GEMS to engage young girls in math and science Summer workshops for students - hands-on science SC05/06 Education Programs engage teachers and faculty SDSC TeacherTECH engages K-12 teachers and students with sustained interaction SDSC Data Portal incorporates scientific data into the curricula

June 26, 2006 Higher Education Outreach Summer Grid workshop for undergraduate students Computational science workshops - faculty and students –E.g. Computational chemistry, computational biology, etc. MSI workshop - campus infrastructure Developing Bioinformatics Programs SC07-09 Education Programs engage faculty and students Science Gateways in education –LEAD science gateway education portal –nanoHub science gateway used in many campus courses HPC workshops Research experiences for undergraduates (REUs) On-line tutorials - CI topics and college courses HASTAC workshop - HASTAC’s Information Year

June 26, 2006 Community Outreach CIP seminars, CI-Channel — live webcasts and recorded sessions National conferences — Grace Hopper TeraGrid panel, SCxx annual conferences, etc. Science Impact stories — via web site, press releases, brochures TeraGrid Speaker’s Bureau — conferences, workshops, meetings Katrina: After the Storm — Civic Engagement Through Arts, Humanities and Technology, part of HASTAC’s Information Year Annual TeraGrid Conference — planning underway for 2007 in Washington, DC.

June 26, 2006 SC07-09 Education Program Goals Three-year (SC|07-09) Education Program to provide continuity and broader, sustained impact in education Increase participation of larger, more diverse communities in the SC Conference Integrate HPC into undergraduate science, technology, engineering and mathematics classrooms Recruiting Institutions NOW!

June 26, 2006 SC07-09 Education Program Year-round Activities Attend annual SC Conference Week-long summer workshops distributed around the country Regular visits to institutions for workshops and working with administrators Mentoring of faculty and students Course materials development Posting of materials to ACM and NSF-NSDL digital libraries Committees to plan and organize events

June 26, 2006 TeraGrid OPEN Objectives Infrastructure and Partnerships Provide a coordinated, general purpose, reliable set of services and resources –Partner with grids and facilities Streamlined Software Integration –Evolved architecture to leverage standards, web services Campus Partnership Programs –User access, physical and digital asset federation, outreach

June 26, 2006 TeraGrid “Open” Initiatives Working with Campuses: toward Integrated Cyberinfrastructure –Access for Users: Authentication and Authorization –Additional Capacity: Integrated resources –Additional Services: Integrated data collections –Broadening Participation: Affiliates program with diverse institutions Technology Foundations –Security, Authentication, and Accounting –Service-based Software Architecture

June 26, 2006 Lower Integration Barriers; Improved Scaling Initial Integration: Implementation-based –Coordinated TeraGrid Software and Services (CTSS) Provide software for heterogeneous systems, leverage specific implementations to achieve interoperation. Evolving understanding of “minimum” required software set for users Emerging Architecture: Services-based –Core services: capabilities that define a “TeraGrid Resource” Authentication & Authorization Capability Information Service Auditing/Accounting/Usage Reporting Capability Verification & Validation Mechanism –Significantly smaller than the current set of required components. –Provides a foundation for value-added services. Each Resource Provider selects one or more added services, or “kits” Core and individual kits can evolve incrementally, in parallel

June 26, 2006 Example Value-Added Service Kits Job Execution Application Development Science Gateway Hosting Application Hosting –dynamic service deployment Data Movement Data Management Science Workflow Support Visualization

June 26, 2006 PK Yeung Georgia Institute of Technology Gerhard Klimeck Purdue University Thomas Cheatham University of Utah Gwen Jacobs Montana State University Luis Lehner Louisiana State University Philip Maechling University of Southern California Roy Pea Stanford University Alex Ramirez Hispanic Association of Colleges and Universities Nora Sabelli Center for Innovative Learning Technologies Patricia Teller University of Texas - El Paso Cathy Wu Georgetown University Bennett Bertenthal University of Chicago Cyberinfrastructure User Advisory Committee

June 26, 2006 TeraGrid: More Information

June 26, 2006 Data Collections Instruments & Sensors Colleagues Data Collections Science/Education Portal