June 26, 2006

TeraGridA National Production

Cyberinfrastructure FacilityScott Lathrop

TeraGrid Director of Education, Outreach and TrainingUniversity of Chicago and Argonne National Laboratory

lathrop@mcs.anl.gov

www.teragrid.org

June 26, 2006

TeraGrid: Integrating NSF Cyberinfrastructure

SDSCTACC

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

UtahIowa

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/UC IU NCSA ORNL PSC Purdue SDSC TACC

ComputationalResources

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 Storage 20 TB 32 TB 1140 TB 1 TB 300 TB 26 TB 1400 TB 50 TB

Mass Storage 1.2 PB 5 PB 2.4 PB 1.3 PB 6 PB 2 PB

DataCollections

5 Col.

>3.7 TB

URL/DB/GridFTP

> 30 Col.

URL/SRB/DB/GridFTP

4 Col.

100GB-6TB

SRB/Portal/OPeNDAP

>70 Col.

>1 PB

GFS/SRB/DB/GridFTP

4 Col.

2.35 TB

SRB/Web Services/URL

Instruments Proteomics

X-ray Cryst.

SNS and HFIR Facilities

VisualizationResourcesRI: 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

RB RI, 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’sRed: 5-9 PI’sYellow: 2-4 PI’sGreen: 1 PI

June 26, 2006

TeraGrid User Community

0

50

100

150

200

250

300

FY04 FY05 FY06 (8 mos)

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 (ericrobe@tacc.utexas.edu)

June 26, 2006

Advanced Support for TeraGrid Applications

Project PI (Inst) NSF Div Status TeraGrid StaffArterial Karniadakis (Brown U) CTS completed O’Neal (GIG/PSC)Vortonics Boghosian (Tufts U) CTS completed O’Neal (GIG/PSC)SPICE Coveney (UCL) CHE completed O’Neal (GIG/PSC)ENZO Norman (UCSD) AST completed Harkness (SDSC)Injector Heister (Purdue) ASC completed Kim (NCSA)MD-Data Jakobsson (UIUC) BIO completed Parker (NCSA)NREL Brady (Cornell) BIO completed Chukkapali (SDSC)SCEC Olsen (SDSU) GEO in progress Cul (SDSC), Reddy

(GIG/PSC)BIRN Ellisman (SDSC) BIO in progress Majumdar (SDSC)CMS Newman (Caltech) PHY in progress Milfeld (TACC)CIG Gurnis (Caltech) GEO in progress Gardner (PSC)EarthScope Pavlis (IU) GEO in progress Sheppard (IU)Crystal Deem (Rice) PHY in progress Walker (TACC)Tstorms Droegemeier (OU) ATM in progress O’Neal (GIG/PSC)Turbulence Woodward (U Minn) ASC in progress Reddy (PSC)Nemo3D Klimeck (Purdue) ENG proposed Raymond (GIG/PSC)Epidemiology Barrett (VaTech),

Cuticchia (Duke)BCS proposed Marcusiu (NCSA)

Pulmonary Immunity Benos (Pitt) BIO proposed Raymond (GIG/PSC)Demography Lansing (U Arizona) DBS proposed Majumdar (SDSC),

Gome (PSC)Multidimensional Microscope Imaging

Luby-Phelps (UT SW Med Ctr, Dallas)

BIO proposed Hempel (TACC)

● 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 NanocompositesWang (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

VORTONICSBoghosian (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 / CyberShakeOlsen (SDSU), Okaya (USC)

Major Major Earthquakes Earthquakes on the San on the San

Andreas Fault, Andreas Fault, 1680-present1680-present

19061906M 7.8M 7.8 18571857

M 7.8M 7.816801680M 7.7M 7.7

June 26, 2006

Searching for New Crystal StructuresDeem (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 2006-

2007

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 2006-2007

• 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 ObjectivesInfrastructure 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 YeungGeorgia Institute of Technology

Gerhard KlimeckPurdue University

Thomas CheathamUniversity of Utah

Gwen JacobsMontana State University

Luis LehnerLouisiana State University

Philip MaechlingUniversity of Southern California

Roy PeaStanford University

Alex RamirezHispanic Association of Colleges and Universities

Nora SabelliCenter for Innovative Learning Technologies

Patricia TellerUniversity of Texas - El Paso

Cathy WuGeorgetown University

Bennett BertenthalUniversity of Chicago

Cyberinfrastructure User Advisory Committee

June 26, 2006

TeraGrid: More Information

The TeraGrid facility is funded by the Office of Cyberinfrastructure at the National Science Foundation.

www.nsf.gov

Charlie Catlett (catlett@mcs.anl.gov)June 26, 2006

Data Collections

Instruments & Sensors

Colleagues

Data Collections

Science/Education Portal