2. NSF’s CyberInfrastructure Vision for 21st Century Discovery, Innovation, and Learning GridChem Workshop March 9, 2006 Austin, TX Miriam Heller, Ph.D. Office of Cyberinfrastructure Program Director mheller@nsf.gov

3. 2 NSF: Heller – 3.9.2006 Outline CyberInfrastructure (CI) at NSF : Then and Now Strategic Planning – Setting Directions OCI Investments : Now and Later Concluding Remarks

4. 3 NSF: Heller – 3.9.2006 ‘97 Partnerships for Advanced Computational Infrastructure Alliance (NCSA-led) NPACI (SDSC-led) ‘93 Hayes Report Branscomb Report ‘95 ‘99 PITAC Report Terascale Computing Systems ‘00 ITR Projects ETF Management & Operations ’03-SCI Atkins Report ’05- OCI ‘08 Core Support NCSA SDSC Historical NSF Contributions ‘85 Supercomputer Centers PSC NCSA SDSC JvNC CTC NSFNet Discipline- specific CI Projects ANIR NMI ‘01

5. 4 NSF: Heller – 3.9.2006 Cyberinfrastructure Vision “Atkins report” - Blue-ribbon panel, chaired by Daniel E. Atkins Called for a national-level, integrated system of hardware, software, & data resources and services New infrastructure to enable new paradigms of science & engineering research and education with increased efficiency www. nsf.gov/od/oci/reports/toc.jsp

6. 5 NSF: Heller – 3.9.2006

7. 6 Fall 2003 July 2005 5 January 2006

8. 7 NSF: Heller – 3.9.2006 Guy Almes Program Director Office of CyberInfrastructure Debra Crawford Office Director (Acting) José Muñoz Dep. Office Dir. Fillia Makedon Program Director Doug Gatchell Program Director Kevin Thompson Program Director Miriam Heller Program Director (Vacancy) Program Director (Software) Judy Hayden Priscilla Bezdek Mary Daley Irene Lombardo Allison Smith Steve Meacham Program Director Frank Scioli Program Director ANL RP IU RP PU RP ORNL RP TACC RP MRI REU Sites STI NMI Dev. CyberSecurity CI-TEAM EPSCOR GriPhyN Disun CCG NMI SDSC Core SDSC RP HPC Acq. NCSA Core NCSA RP PSC RP ETF GIG EIN IRNC Condor NMI Integ. Optiputer SBE CyberTools SBE POC Vittal Rao Program Director Dan Atkins Office Director (June) José Muñoz Dep. Office Dir.

9. 8 NSF: Heller – 3.9.2006 CyberInfrastrcture (CI) Governance CyberInfrastrcture (CI) Governance CyberInfrastructure Council (CIC) CyberInfrastructure Council (CIC)  NSF ADs and ODs, chaired by Dr. Bement (NSF Director)  CIC responsible for shared stewardship and ownership of NSF’s CyberInfrastructure Portfolio SCI  OCI Realignment SCI  OCI Realignment  SCI / CISE  Office of the Director / Office of CyberInfrastructure (OCI)  Budget transferred  Ongoing projects and personnel transferred OCI focuses on provisioning “production-quality” CI to enable 21 st century research and education breakthroughs OCI focuses on provisioning “production-quality” CI to enable 21 st century research and education breakthroughs  CISE remains focused on basic CS research and education mission Advisory Committee for NSF’s CI activities and portfolioAdvisory Committee for NSF’s CI activities and portfolio Cyberinfrastructure User Advisor Committee (CUAC)Cyberinfrastructure User Advisor Committee (CUAC)

10. Burgeoning Number of CI Systems LHC

11. 10 NSF: Heller – 3.9.2006 CyberInfrastructure Budgets HPC hardware acquisitions, O&M, and user support as a fraction of NSF’s overall CI budget NSF 2006 CI Budget 75% 25% Research directorates OCI OCI Budget: $127M (FY06) ETF + CORE 56% FY07: $182.42 (Request)

12. 11 NSF: Heller – 3.9.2006 NSF’s Cyberinfrastructure Vision (FY 2006 – 2010) Completed in Summer 2006 Ch. 1 : Call to ActionCh. 1 : Call to Action Visions for: Ch. 2 : High Performance ComputingCh. 2 : High Performance Computing Ch. 3 : Data, Data Analysis & VisualizatonCh. 3 : Data, Data Analysis & Visualizaton Ch. 4 : Collaboratories, Observatories and Virtual OrganizationsCh. 4 : Collaboratories, Observatories and Virtual Organizations Ch. 5 : Learning and Workforce DevelopmentCh. 5 : Learning and Workforce Development http://www.nsf.gov/od/oci/ci_v5.pdf

13. 12 NSF: Heller – 3.9.2006 NSF states intent to “play a leadership role” “NSF will play a leadership role in the development and support of a comprehensive cyberinfrastructure essential to 21st century advances in science and engineering research and education. NSF is the only agency within the U.S. government that funds research and education across all disciplines of science and engineering.... Thus, it is strategically placed to leverage, coordinate and transition cyberinfrastructure advances in one field to all fields of research.” From NSF Cyberinfrastructure Vision for the 21st Century Discovery

14. 13 NSF: Heller – 3.9.2006 Learning & WorkforceDevelopment CI Vision : 4 Interrelated PerspectivesCollaboratories, Observatories & VirtualOrganizations Data, Data Analysis & Visualization High Performance Computing

15. 14 NSF: Heller – 3.9.2006 Enabling and Motivating Trends digital convergence structured processable Push Pull Atkins- Symposium on KES: Past, Present and Future

16. 15 NSF: Heller – 3.9.2006 Some Computation: TeraGrid Provides: 1.Unified user environment to support high-capability, production-quality cyberinfrastructure services for science & engineering research. 2.New S&E opportunities using new ways to distribute resources and services. Integrate grid services, incl.  HPC  Data collections  Visualization servers  Portals Distributed, open architecture GIG responsible for :  SW integration (incl. CTSS)  Base infrastructure (security, networking, and operations)  User support  Community engagement (e.g. Science Gateways) 8 RP’s  PSC, TACC, NCSA, SDSC, ORNL, Indiana, Purdue, Chicago/ANL  Other institutions participate as sub-awardees of the GIG

17. 16 NSF: Heller – 3.9.2006 Content Digital everything; exponential growth; conversion and born-digital. S&E literature is digital. Microfilm-> digital for preservation. Digital libraries are real and getting better. Distributed (global scale), multi-media, multi-disciplinary observational. Huge volume. Need for large-scale, enduring, professionally managed/curated data repositories. Increasing demand for easier finding, reuse: data mining, interdisciplinary data federation. New modes of scholarly communication: what’s publishing? what’s a publication? IP, openness, ownership, privacy, security issues Atkins- Symposium on KES: Past, Present and Future

18. 17 NSF: Heller – 3.9.2006 Interactivity Networking - machine to machine  IRNC program  Internet2 Interfaces - human to machine Smart sensors, instruments, arrays - machine to physical world  CEO:P program Organizational - Interactive distributed systems systems; knowledge (work) environments; virtual communities  NSF Workshop on Cyberinfrastructure for the Social Sciences, 2005  Next Generation CyberTools Atkins- Symposium on KES: Past, Present and Future

19. 18 NSF: Heller – 3.9.2006 Comprehensive & Synergistic View of IT & the Future of the Research University Atkins- Symposium on KES: Past, Present and Future

20. 19 NSF: Heller – 3.9.2006 “Borromean Ring*” teams needed for Cyberinfrastructure Success *Three symmetric, interlocking rings, no two of which are interlinked. Removing one destroys the synergy. Disciplinary, multi- disciplinary research communities People & Society Social & Behavioral Sciences Computer & Information, Science& Engineering Iterative, participatory design; collateral learning. Atkins- Symposium on KES: Past, Present and Future

21. 20 NSF: Heller – 3.9.2006 OCI INVESTMENT HIGHLIGHTS Midrange HPC Acquisition ($30) Leadership Class High-Performance Computing System Acquisition ($50M) Data- and Collaboration-Intensive Software Services ($25.7M)  Conduct applied research and development  Perform scalability/reliability tests to explore tool viability  Develop, harden and maintain software tools and services  Provide software interoperability CI Training, Education, Advancement and Training ($10M)

22. 21 NSF: Heller – 3.9.2006 Acquisition Strategy FY06 FY10 FY09FY08FY07 Science and engineering capability (logrithmic scale) Typical university HPC systems Track 1 system(s) Track 2 systems

23. 22 NSF: Heller – 3.9.2006 HPC Acquisition Activities HPC acquisition will be driven by the needs of the S&E community RFI held for interested Resource Providers and HPC vendors on 9 Sep 2005 First in a series of HPC S&E requirements workshops held 20-21 Sep 2005  Generated Application Benchmark Questionnaire  Attended by 77 scientists and engineers

24. 23 NSF: Heller – 3.9.2006 Science Driven Cyberinfrastructure Trade-off l Interconnect fabric l Processing power l Memory l I/O P M P M P M Interconnect

25. 24 NSF: Heller – 3.9.2006 Computing: One Size Doesn’t Fit All Data capability (Increasing I/O and storage) Compute capability (increasing FLOPS) SDSC Data Science Env Campus, Departmental and Desktop Computing Traditional HEC Env QCD Protein Folding CPMD NVO EOL CIPRes SCEC Visualization Data Storage/PreservationExtreme I/O 1.3D + time simulation 2.Out-of-Core ENZO Visualization CFD Climate SCEC Simulation ENZO simulation Can’t be done on Grid (I/O exceeds WAN) Distributed I/O Capable courtesy SDSC

26. 25 NSF: Heller – 3.9.2006 Benchmarking Broad inter-agency interest Use of benchmarking for performance prediction  valuable when target systems are not readily available either because –Inaccessible (e.g. secure) –Does not exist at sufficient scale –In various stages of design l Useful for “what-if” analysis  Suppose I double the memory on my Redstorm? l Nirvana (e.g., Snavely/SDSC) :  Abstract away the application: application signatures –Platform independent  Abstract away the hardware: platform signature  Convolve the signatures to provide an assessment

27. 26 NSF: Heller – 3.9.2006 HPC Benchmarking l HPC Challenge Benchmarks (http://icl.cs.utk.edu/hpcc/) 1.HPL - the Linpack TPP benchmark which measures the floating point rate of execution for solving a linear system of equations.HPL 2.DGEMM - measures the floating point rate of execution of double precision real matrix-matrix multiplication. 3.STREAM - a simple synthetic benchmark program that measures sustainable memory bandwidth (in GB/s) and the corresponding computation rate for simple vector kernel.STREAM 4.PTRANS (parallel matrix transpose) - exercises the communications where pairs of processors communicate with each other simultaneously. It is a useful test of the total communications capacity of the network.PTRANS 5.RandomAccess - measures the rate of integer random updates of memory (GUPS).RandomAccess 6.FFTE - measures the floating point rate of execution of double precision complex one-dimensional Discrete Fourier Transform (DFT).FFTE 7.Communication bandwidth and latency - a set of tests to measure latency and bandwidth of a number of simultaneous communication patterns; based on b_eff (effective bandwidth benchmark). b_eff

28. 27 NSF: Heller – 3.9.2006 HPC Acquisition - Track 1 l Increased funding will support first phase of a petascale system acquisition l Over four years NSF anticipates investing $200M l Acquisition is critical to NSF’s multi-year plan to deploy and support world-class HPC environment l Collaborating with sister agencies with a stake in HPC  DARPA, HPCMOD, DOE/OS, DOE/NNSA, NIH

29. 28 NSF: Heller – 3.9.2006 NSF Middleware Initiative Program to design, develop, test, deploy, and sustain a set of reusable and expandable middleware functions that benefit many science and engineering applications in a networked environment. Define open-source, open-architecture standards for on- line (international) collaboration resource sharing that is sustainable, scalable, and securable Examples include:  Community-wide access to experimental data on the Grid  Authorized resource access across multiple campuses using common tools  Web-based portals that provide a common interface to wide- ranging Grid-enabled computation resources  Grid access to instrumentation such as accelerators, telescopes

30. 29 NSF: Heller – 3.9.2006 NMI-funded Activities in S&E Research From 2001-2004 funded > 40 development awards + integration awards Integration award highlights include NMI Grids Center (e.g. Build and Test), Campus Middleware Services (e.g. Shibolleth) and Nanohub Condor – Mature distributed computing system installed on 1000’s of CPU “pools” and 10’s of 1000’s of CPUs. GridChem –Open source Java application launches/monitors computational chemistry calculations (Gaussian03, GAMESS, NWChem+Molpro, Qchem, Aces) on CCG supercomputers remotely. NanoHub – Extends NSF Network for Computational Nanotechnology applications, e.g., NEMO3D, nanoMOS, to distributed environment over Teragrid, U Wisconsin, other grid assets using InVIGO, Condor-G, etc.

31. 30 NSF: Heller – 3.9.2006 Other Middleware Funding OCI made a major award in middleware in November 2005 to Foster/Kesselman:  "Community Driven Improvement of Globus Software", $13.3M award over 5 years Ongoing funding to Virtual Data Toolkit (VDT) middleware via OCI and MPS OSG activities, including:  DiSUN is a 5 year $12 M award for computational, storage, middleware resources at four Tier-2 site  GriPhyN and iVDGL target VDT, VDS but ending soon Ongoing funding to VDT middleware via TeraGrid as part of the CTSS

32. 31 NSF: Heller – 3.9.2006 Input: 70 projects / 101 proposals / 17 (24%) collaborative projects Input: 70 projects / 101 proposals / 17 (24%) collaborative projects Outcomes: Outcomes:  Invested $2.67 M in awards for projects up to $250K total over 1-2 years  15.7% success rate: in 11 Demonstration Projects (14 proposals) across BIO, CISE, EHR, ENG, GEO, MPS disciplines Broadening Participation for CI Workforce Development Broadening Participation for CI Workforce Development  Alvarez (FIU) – CyberBridges  Crasta (VaTech) – Project-Centric Bioinformatics  Fortson (Adler) – CI-Enabled 21 st c. Astronomy Training for HS Science Teachers  Fox (IU) - Bringing Minority Serving Institution Faculty into CI & e-Science Communities  Gordon (OSU) – Leveraging CI to Scale-Up a Computational Science U/G Curriculum  Panoff (Shodor) – Pathways to CyberInfrastructure : CI through Computational Science  Takai (SUNY Stonybrook) – High School Distributed Search for Cosmic Rays (MARIACHI) Developing and Implementing CI Resources for CI Workforce Development Developing and Implementing CI Resources for CI Workforce Development  DiGiano (SRI) – Cybercollaboration Between Scientists and Software Developers  Figueiredo (UFl) – In-VIGO/Condor-G MW for Coastal & Estuarine Science CI Training  Regli (Drexel) – CI for Creation and Use of Multi-Disciplinary Engineering Models  Simpson (PSU) – CI-Based Engineering Repositories for Undergraduates (CIBER-U) Learning and Our 21 st Century CI Workforce CI-TEAM: Demonstration Projects

33. 32 NSF: Heller – 3.9.2006 Cyberinfrastructure Training, Education, Advancement, and Mentoring for Our 21 st Century Workforce (CI-TEAM) Aims to prepare science and engineering workforce with knowledge and skills needed to create, advance and use cyberinfrastructure for discovery, learning and innovation across and within all areas of science and engineering. Exploits the power of Cyberinfrastructure to cross digital, disciplinary, institutional, and geographic divides and fosters inclusion of diverse groups of people and organizations, with particular emphasis on traditionally underrepresented groups. Focus on workforce development activities; <50% tool development. FY06 program funds ~ $10 M for two types of awards:  Demonstration Projects (~ FY05 projects, exploratory in nature, may be limited in scope and scale, have potential to expand into future scale implementation activities; ≤ $250,000)  Implementation Projects (larger in scope or scale, draw on prior experience with proposed activities or teams, expected to deliver sustainable learning and workforce development activities that complement ongoing NSF investment in cyberinfrastructure; ≤ $1,000,000). New CI-TEAM Solicitation Due June 5, 2006

34. 33 NSF: Heller – 3.9.2006 Concluding Thoughts NSF has taken a leadership role in CI and working to define the vision and future directions Successful past investments position CI for the Revolution Achieving the goal of provisioning CI for 21 st breakthrough science and engineering research and education depends on the successful investment in the development and deployment of useful, appropriate, usable, used, sustainable CI resources, tools, and services complemented by investment in a cyber-savvy workforce to design, deploy, use and support Need PIs to  Advise NSF on CI needs  Track growing CI use  Demonstrate breakthrough research and education

35. 34 NSF: Heller – 3.9.2006 Thank You! Miriam Heller, Ph.D. Program Director Office of Cyberinfrastructure National Science Foundation Tel: +1.703.292.7025 Email: mheller@nsf.gov

36. 35 NSF: Heller – 3.9.2006 2005 IRNC Awards l Awards FTransPAC2 (U.S. – Japan and beyond) FGLORIAD (U.S. – China – Russia – Korea) FTranslight/PacificWave (U.S. – Australia) FTransLight/StarLight (U.S. – Europe) FWHREN (U.S. – Latin America) International Research Network Connections