Advancing Scientific Discovery through TeraGrid Scott Lathrop TeraGrid Director of Education, Outreach and Training University of Chicago and Argonne National Laboratory

SDSC TACC UC/ANL NCSA ORNL PU IU PSC NCAR Caltech USC/ISI UNC/RENCI UW Resource Provider (RP) Software Integration Partner Grid Infrastructure Group (UChicago) 11 Resource Providers, One Facility LONI NICS

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 - “Science Gateways” OPEN Infrastructure, OPEN Partnership –Provide a coordinated, general purpose, reliable set of services and resources Partner with campuses and facilities

TeraGrid Resources and Services Computing - nearly a petaflop of computing power today and growing –500 Tflop Ranger system at TACC –NICS (U Tenn) system to come on-line this year –Centralized help desk for all resource providers Remote visualization servers and software Data –Allocation of data storage facilities –Over 100 Scientific Data Collections Central allocations process Technical Support –Central point of contact for support of all systems –Advanced Support for TeraGrid Applications (ASTA) –Education and training events and resources –Over 20 Science Gateways

Requesting Allocations of Time TeraGrid resources are provided for free to academic researchers and educators Development Allocations Committee (DAC) for start-up accounts up to 30,000 hours of time are requests processed in two weeks - start-up and courses Medium Resource Allocations Committee (MRAC) for requests of up to 500,000 hours of time are reviewed four times a year Large Resource Allocations Committee (LRAC) for requests of over 500,000 hours of time are reviewed twice a year

TeraGrid User Community

TeraGrid Usage 33% Annual Growth Specific AllocationsRoaming Allocations Normalized Units (millions) TeraGrid currently delivers an average of 420,000 cpu-hours per day -> ~21,000 CPUs DC Dave Hart

Use Modality Community Size (est. number of people/projects) Batch Computing on Individual Resources 850 Exploratory and Application Porting 650 Workflow, Ensemble, and Parameter Sweep 160 Science Gateway Access 100 Remote Interactive Steering and Visualization 35 Tightly-Coupled Distributed Computation 10 TeraGrid Usage Modes in CY2006 Grid-y Users

Coupled Simulation: Full Body Arterial Tree Simulation Karniadakis (Brown) Virtualized Resources, Ensembles: FOAM Climate Model Liu (UWisc) Sources: Ian Foster (UC/ANL), Mike Papka (UC/ANL), George Karniadakis (Brown). Images by UC/ANL. Advanced Support for TeraGrid Applications

On Demand: Predicting Severe Weather Droegemeier (OU) and LEAD Large Data; Virtualized Resources: Earthquake Simulation Olsen (SDSU), Okaya (USC), Southern California Earthquake Center Sources: Kelvin Droegemeier (OU), Dennis Gannon (IU), Tom Jordan (USC). Images by PSC and SDSC.

TeraGrid Science Highlights 2007

Cosmology Tiziana di Matteo, Carnegie Mellon U Gas density is shown (increasing with brightness) with temperature (increasing from blue to red color). Yellow circles indicate black holes (diameter increasing with mass). At about 6 billion years, the universe has many black holes and a pronounced filamentary structure. Found that black holes regulate galaxy formation. As they swallow gas, they radiate so much energy, they stop the inflow of gas. Worked with PSC to improve scaling and use hybrid MPI-shared memory programming for GADGET.

Arterial Tree Simulation and Visualization Brown University, Northern Illinois University, and University of Chicago/Argonne National Laboratory Blood flow visualization demonstration at SC07 Simulation runs across multiple TeraGrid sites Computation: NCSA: 256 processors UC/ANL: 64 processors SDSC: 128 processors SDSC: 144 processors Total: 592 processors Data transfer from compute to visualization site (GridFTP) UC/ANL: 4 processors Visualization UC/ANL: 16 processors SC07 Exhibit floor

Storm prediction Ming Xue, U. of Oklahoma Better alerts for thunderstorms, especially supercells that spawn tornados, could save millions of dollars and many lives. Unprecedented experiment, every day from April 15- June 8 (tornado season) to test the ability of storm- scale ensemble prediction under real forecasting conditions for US east of the Rockies. First time for –ensemble forecasting at storm scale –real-time in a simulated operational environment Successful predictions of the overall pattern and evolution of many of the convective-scale features, sometimes out to the second day, and good ability to capture storm-scale uncertainties Top: prediction 21 hours ahead of time for May 24, 2007 ; Bottom: observed.

Protein Structure David Baker, U. of Washington David Baker’s Rosetta code has proved the best at predicting protein 3-D structure from sequence in biannual competitions (CASP- Critical Assessment of Structural Predictions) Used 1.3 M hours on NCSA Condor to identify promising targets, then refined 22 promising targets on 730,000 hours of SDSC Blue Gene. SDSC helped improve scaling to run on 40,960 processor BlueGene at IBM, which reduced the running time for a single prediction to 3 hours, instead of weeks on a typical 1,000 processor cluster. Protein structure prediction by the Rosetta code, showing the predicted structure (blue), the X-ray structure (red), and a low-resolution NMR structure (green).

Solve any Rubik’s Cube in 26 moves? Rubik's Cube is perhaps the most famous combinatorial puzzle of its time. > 43 quintillion states (4.3x10^19) Gene Cooperman and Dan Kunkle of Northeastern Univ. just proved any state can be solved in 26 moves. 7TB of distributed storage on TeraGrid allowed them to develop the proof URL:

TeraGrid Web Resources TeraGrid User Portal for managing user allocations and job flow Knowledge Base for quick answers to technical questions User Information including documentation, information about hardware and software resources Science Highlights News and press releases Education, outreach and training events and resources TeraGrid Provides a rich array of web- based resources: In general, seminars and workshops will be accessible via video on the Web. Extensive documentation will also be Web-based.

Science Gateways Broadening Participation in TeraGrid Increasing investment by communities in their own cyberinfrastructure, but heterogeneous: Resources Users – from expert to K-12 Software stacks, policies Science Gateways –Provide “TeraGrid Inside” capabilities –Leverage community investment Three common forms: –Web-based Portals –Application programs running on users' machines but accessing services in TeraGrid –Coordinated access points enabling users to move seamlessly between TeraGrid and other grids. Workflow Composer Source: Dennis Gannon

Gateways are Expanding 10 initial projects as part of TG proposal >20 Gateway projects today No limit on how many gateways can use TG resources –Prepare services and documentation so developers can work independently 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) 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 Gridblast Bioinformatics Gateway Earth Systems Grid Astrophysical Data Repository (Cornell)

TeraGrid as a Social Network Annual TeraGrid conference - TeraGrid ‘08 - Las Vegas - June Science Gateway community very successful –Transitioning to consulting model Campus Champions – Campus Representatives assisting local users HPC University – training and education resources and events Education and Outreach –Engaging thousands of people

Riviera Hotel and Casino Las Vegas June 9th-13th, 2008 TeraGrid ‘08 Conference Science, Technology and Education Papers Tutorials BOFs Student Competitions Visualization Showcase Call for Participation!

Student Competition Teams

Campus Champions Program Training program for campus representatives Campus advocate for TeraGrid and CI TeraGrid ombudsman for local users Quick start-up accounts for campus TeraGrid contacts for problem resolution We’re looking for interested campuses!

HPC Education and Training Workshops, institutes and seminars on high-performance scientific computing Hands-on tutorials on porting and optimizing code for the TeraGrid systems On-line self-paced tutorials High-impact educational and visual materials suitable for K–12, undergraduate and graduate classes TeraGrid partners offer training and education events and resources to educators and researchers:

“ HPC University” Advance researchers’ HPC skills –Catalog of live and self-paced training –Schedule series of training courses –Gap analysis of materials to drive development Work with educators to enhance the curriculum –Search catalog of HPC resources –Schedule workshops for curricular development –Leverage good work of others Offer Student Research Experiences –Enroll in HPC internship opportunities –Offer Student Competitions Publish Science and Education Impact –Promote via TeraGrid Science Highlights, iSGTW –Publish education resources to NSDL-CSERD

Sampling of Training Topics Offered HPC Computing – Introduction to Parallel Computing – Toward Multicore Petascale Applications – Scaling Workshop - Scaling to Petaflops – Effective Use of Multi-core Technology – TeraGrid - Wide BlueGene Applications – Introduction to Using SDSC Systems – Introduction to the Cray XT3 at PSC – Introduction to & Optimization for SDSC Sytems – Parallel Computing on Ranger & Lonestar Domain-specific Sessions – Petascale Computing in the Biosciences – Workshop on Infectious Disease Informatics at NCSA Visualization –Introduction to Scientific Visualization – Intermediate Visualization at TACC –Remote/Collaborative TeraScale Visualization on the TeraGrid Other Topics – NCSA to host workshop on data center design – Rocks Linux Cluster Workshop – LCI International Conference on HPC Clustered Computing Over 30 on-line asynchronous tutorials

SC08-SC10 Education Program Multi-year, year-long, Education Programs to provide continuity and sustained impact Integrate HPC into high school and undergraduate science, technology, engineering and mathematics classrooms –Foster High School - College partnerships Significantly expanded digital libraries of resources for teaching and learning - CSERD/NSDL, ACM Digital Library Sponsors: ACM, IEEE, TeraGrid, NCSI, CSERD, Krell, and NSF Recruiting faculty and institutions to innovate their curriculum

Internships and Fellowships Computer science in user support and operations Future technologies Research activities TeraGrid Partners offer internships and fellowships that allow undergraduates, post-graduate students and faculty to be located on-site and work with TeraGrid staff and researchers in areas critical to advancing scientific discovery:

Broadening Participation in TeraGrid Broaden awareness of TeraGrid – Campus Visits (coupled with CI Days) – Professional Society Meetings – Develop promotional materials Build human capacity for Terascale research – In-depth consulting (5-8 consultants) – TeraGrid Fellowship Program for faculty and students – Mentoring Program – Campus Champions Enhance the usability and access of TG via SGs – Assess Science Gateway readiness and community requirements – Develop replicable strategies for integrating TeraGrid resources into SGs, with an emphasis on under-served community needs

For More Information cserd.nsdl.org