NSF’s CyberInfrastructure Vision for 21st Century Discovery, Innovation, and Learning GridChem Workshop March 9, 2006 Austin, TX Miriam Heller, Ph.D

NSF’s CyberInfrastructureNSF’s CyberInfrastructure Vision for 21st Century Vision for 21st Century

Discovery, Innovation, and Discovery, Innovation, and LearningLearning

GridChem WorkshopGridChem Workshop

March 9, March 9, 20062006

Austin, TXAustin, TX

Miriam Heller, Ph.D.Office of Cyberinfrastructure

Program [email protected]

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NSF: Heller – 3.9.2006

OutlineOutline

• CyberInfrastructure (CI) at NSF : Then and Now

• Strategic Planning – Setting Directions• OCI Investments : Now and Later• Concluding Remarks

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‘97

Partnerships for Advanced Computational Infrastructure

• Alliance (NCSA-led)• NPACI (SDSC-led)

‘93

HayesReport

BranscombReport

‘95 ‘99

PITACReport

Terascale Computing

Systems

‘00

ITRProjects

ETFManagement & Operations

’03-SCI

AtkinsReport

’05- OCI‘08

Core Support

• NCSA• SDSC

Historical NSF Contributions

‘85

Supercomputer Centers

• PSC• NCSA• SDSC• JvNC• CTC

NSFNet

Discipline-specificCI Projects

ANIR NMI

‘01

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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

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Fall 2003Fall 2003

July 2005July 2005

5

January 2006January 2006

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Guy Almes Program Director

Office of CyberInfrastructure

Debra CrawfordOffice Director

(Acting)

José MuñozDep. Office Dir.

Fillia MakedonProgram Director

Doug GatchellProgram Director

Kevin ThompsonProgram Director

Miriam HellerProgram Director

(Vacancy)Program Director

(Software)

Judy Hayden

Priscilla BezdekMary Daley

Irene Lombardo Allison Smith

Steve Meacham Program Director

Frank Scioli Program Director

ANL RPIU RPPU RPORNL RPTACC RPMRIREU Sites

STINMI Dev.CyberSecurity

CI-TEAMEPSCORGriPhyNDisunCCG NMI

SDSC CoreSDSC RP

HPC Acq.NCSA CoreNCSA RPPSC RP

ETF GIGEINIRNCCondorNMI Integ.Optiputer

SBE CyberToolsSBE POC Vittal Rao

Program Director

Dan AtkinsOffice Director

(June)

José MuñozDep. Office Dir.

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CyberInfrastrcture (CI) GovernanceCyberInfrastrcture (CI) Governance

• CyberInfrastructure Council (CIC)CyberInfrastructure Council (CIC) NSF ADs and ODs, chaired by Dr. Bement (NSF Director)NSF ADs and ODs, chaired by Dr. Bement (NSF Director) CIC responsible for shared stewardship and ownership of CIC responsible for shared stewardship and ownership of

NSF’s CyberInfrastructure Portfolio NSF’s CyberInfrastructure Portfolio

• SCI SCI OCI Realignment OCI Realignment SCI / CISE SCI / CISE Office of the Director / Office of Office of the Director / Office of

CyberInfrastructure (OCI)CyberInfrastructure (OCI) Budget transferredBudget transferred Ongoing projects and personnel transferredOngoing projects and personnel transferred

• OCI focuses on provisioning “production-quality” CI to OCI focuses on provisioning “production-quality” CI to enable 21enable 21stst century research and education century research and education breakthroughsbreakthroughs

CISE remains focused on basic CS research and education CISE remains focused on basic CS research and education missionmission

• Advisory Committee for NSF’s CI activities and Advisory Committee for NSF’s CI activities and portfolioportfolio

• Cyberinfrastructure User Advisor Committee (CUAC)Cyberinfrastructure User Advisor Committee (CUAC)

Burgeoning Number of CI Systems

LHC

http://www.ctwatch.org/

https://www.gridchem.org/index.php

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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%

Researchdirectorates

OCI

ETF24%

NCSA16%

SDSC16%

(other)44%

OCI Budget: $127M (FY06)

ETF + CORE56%

FY07: $182.42 (Request)

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NSF’s Cyberinfrastructure Vision(FY 2006 – 2010)

Completed in Summer 2006

• Ch. 1 : Call to ActionCh. 1 : Call to Action

Visions for:Visions for:

• Ch. 2 : High Performance Ch. 2 : High Performance ComputingComputing

• Ch. 3 : Data, Data Ch. 3 : Data, Data Analysis & VisualizatonAnalysis & Visualizaton

• Ch. 4 : Collaboratories, Ch. 4 : Collaboratories, Observatories and Virtual Observatories and Virtual OrganizationsOrganizations

• Ch. 5 : Learning and Ch. 5 : Learning and Workforce DevelopmentWorkforce Development

http://www.nsf.gov/od/oci/ci_v5.pdfhttp://www.nsf.gov/od/oci/ci_v5.pdf

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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

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Learning &Learning &Workforce Workforce

DevelopmentDevelopment

CI Vision :4 Interrelated Perspectives

Collaboratories, Collaboratories, Observatories &Observatories &Virtual Virtual OrganizationsOrganizations

Data, Data Analysis &

Visualization

High PerformanceComputing

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Enabling and Motivating Trends

• digital convergence• structured• processable

Push Pull

Atkins- Symposium on KES: Past, Present and Future

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Some Computation: TeraGridProvides:

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

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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


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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


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Comprehensive & Synergistic View of IT & the Future of the Research University


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“Borromean Ring*” teams needed for Cyberinfrastructure Success

*Three symmetric, interlocking rings, no two of which are interlinked. Removing one destroys the synergy.

Disciplinary,multi-disciplinaryresearch communities

People & Society

Social & Behavioral Sciences

Computer & Information, Science& Engineering

Iterative, participatory design; collateral learning.


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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)

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Acquisition Strategy

FY06 FY10FY09FY08FY07

Sc

ien

ce a

nd

en

gin

eerin

g

cap

ab

ility

(log

rithm

ic s

cale)

Typical university HPC systems

Track 1 system(s)

Track 2 systems

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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

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Science Driven Cyberinfrastructure

Science Areas

Multi-physics & multi-scale

Dense linear algebra FFTs

Particle methods AMR

Data parallelism

Irregular control flow

Nanoscience X X X X X XCombustion X X X X XFusion X X X X X XClimate X X X X XAstrophysics X X X X X X X

Algorithm Requirements

Trade-off

Interconnect fabric Processing power Memory I/O

PP

MM

PP

MM

PP

MM

Interconnect

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Computing: One Size Doesn’t Fit All

Dat

a ca

pabi

lity

(Inc

reas

ing

I/O

and

sto

rage

)

Compute capability(increasing FLOPS)

SDSC Data Science Env

Campus, Departmental and

Desktop Computing

Traditional HEC Env

QCD

Protein Folding

CPMD

NVOEOL

CIPRes

SCECVisualization

Data Storage/Preservation Extreme I/O

1. 3D + time simulation

2. Out-of-CoreENZOVisualization

CFD

ClimateSCEC

Simulation ENZOsimulation

Can’t be done on Grid(I/O exceeds WAN)

Distributed I/OCapable

courtesy SDSC

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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

Useful for “what-if” analysis Suppose I double the memory on my Redstorm?

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

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HPC Benchmarking 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.

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.

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.

5. RandomAccess - measures the rate of integer random updates of memory (GUPS).

6. FFTE - measures the floating point rate of execution of double precision complex one-dimensional Discrete Fourier Transform (DFT).

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).

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HPC Acquisition - Track 1

Increased funding will support first phase of a petascale system acquisition

Over four years NSF anticipates investing $200M

Acquisition is critical to NSF’s multi-year plan to deploy and support world-class HPC environment

Collaborating with sister agencies with a stake in HPC DARPA, HPCMOD, DOE/OS, DOE/NNSA, NIH

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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

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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.

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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

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• 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 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, 15.7% success rate: in 11 Demonstration Projects (14 proposals) across BIO, CISE, EHR,

ENG, GEO, MPS disciplinesENG, GEO, MPS disciplines

• Broadening Participation for CI Workforce DevelopmentBroadening Participation for CI Workforce Development Alvarez (FIU) – CyberBridgesAlvarez (FIU) – CyberBridges Crasta (VaTech) – Project-Centric BioinformaticsCrasta (VaTech) – Project-Centric Bioinformatics Fortson (Adler) – Fortson (Adler) – CI-Enabled 21CI-Enabled 21stst c. Astronomy Training for HS Science Teachers c. Astronomy Training for HS Science Teachers Fox (IU) - Bringing Minority Serving Institution Faculty into CI & e-Science CommunitiesFox (IU) - Bringing Minority Serving Institution Faculty into CI & e-Science Communities Gordon (OSU) – Leveraging CI to Scale-Up a Computational Science U/G CurriculumGordon (OSU) – Leveraging CI to Scale-Up a Computational Science U/G Curriculum Panoff (Shodor) – Pathways to CyberInfrastructure : CI through Computational SciencePanoff (Shodor) – Pathways to CyberInfrastructure : CI through Computational Science Takai (SUNY Stonybrook) – High School Distributed Search for Cosmic Rays Takai (SUNY Stonybrook) – High School Distributed Search for Cosmic Rays (MARIACHI)(MARIACHI)

• Developing and Implementing CI Resources for CI Workforce DevelopmentDeveloping and Implementing CI Resources for CI Workforce Development DiGiano (SRI) – Cybercollaboration Between Scientists and Software DevelopersDiGiano (SRI) – Cybercollaboration Between Scientists and Software Developers Figueiredo (UFl) – In-VIGO/Condor-G MW for Coastal & Estuarine Science CI TrainingFigueiredo (UFl) – In-VIGO/Condor-G MW for Coastal & Estuarine Science CI Training Regli (Drexel) – CI for Creation and Use of Multi-Disciplinary Engineering ModelsRegli (Drexel) – CI for Creation and Use of Multi-Disciplinary Engineering Models Simpson (PSU) – CI-Based Engineering Repositories for Undergraduates (CIBER-U)Simpson (PSU) – CI-Based Engineering Repositories for Undergraduates (CIBER-U)

Learning and Our 21st Century CI WorkforceCI-TEAM: Demonstration Projects

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Cyberinfrastructure Training, Education, Advancement, and Mentoring for Our 21st 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 Solic

itatio

n

New CI-TEAM Solic

itatio

n

Due June 5, 2

006

Due June 5, 2

006

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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 21st 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

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Thank You!

Miriam Heller, Ph.D.Program Director

Office of CyberinfrastructureNational Science Foundation

Tel: +1.703.292.7025 Email: [email protected]

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2005 IRNC Awards

AwardsTransPAC2 (U.S. – Japan and beyond)GLORIAD (U.S. – China – Russia – Korea)Translight/PacificWave (U.S. – Australia)TransLight/StarLight (U.S. – Europe)WHREN (U.S. – Latin America)

International Research Network Connections

Documents

NSF’s CyberInfrastructure Vision for 21st Century Discovery, Innovation, and Learning GridChem Workshop March 9, 2006 Austin, TX Miriam Heller, Ph.D