Charlie Catlett ([email protected]) June 2006 The State of TeraGrid A National Production...

June 2006Charlie Catlett ([email protected])

The State of TeraGridA National Production

Cyberinfrastructure FacilityCharlie Catlett, TeraGrid Director

University of Chicago and Argonne National Laboratory

[email protected]

www.teragrid.org

©UNIVERSITY OF CHICAGO THESE SLIDES MAY BE FREELY USED PROVIDING THAT THE TERAGRID LOGO REMAINS ON THE SLIDES, AND THAT THE SCIENCE GROUPS ARE ACKNOWLEDGED IN CASES WHERE SCIENTIFIC IMAGES ARE USED. (SEE SLIDE NOTES FOR CONTACT INFORMATION)

mailto:[email protected]


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


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, collaboration and data management.


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 DEEP 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

–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 2004 and 2005 user surveys•WAN Parallel File System for remote I/O (move data only once!)

•Enhanced workflow tools (added GridShell, VDS)


TeraGrid Usage

33% Annual Growth

PACI Systems


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


TeraGrid User Community

0

50

100

150

200

250

300

FY04 FY05 FY06 (8 mos)

160 DAC proposals 8 months into FY06 continues strong growth in new users investigating the use of TeraGrid for their science.


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 ([email protected])


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).


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)


• 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


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)


TeraGrid WIDE Objectives

• WIDE Impact: 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•Initiated joint programs integrating TeraGrid partner offerings


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)


TeraGrid Science Gateway Partner Sites

TG-SGW-Partners

21 Science Gateway Partners (and growing) - Over 100 partner Institutions


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 that science gateways may readily access resources in any cooperating Grid without technical modification.


TeraGrid EOT

• Our mission is to engage larger and more diverse communities of researchers, educators and students in discovering, using, and contributing to applications of cyberinfrastructure to advance scientific discovery.


TeraGrid ‘06 Student Competitions

• CI Impact - perspectives of CI impact on our world– Bryan Bemley Bowie State University, Maryland– August Knecht University of Illinois, Illinois– Joel Poloney University of Illinois, Illinois– Daniela Rosner University of California, Berkeley

• Research Posters - grid computing applications in research– Ivan Beschastnikh University of Chicago, Illinois*– Diego Donzis Georgia Tech, Georgia– Alexander Gondarenko Cornell University, New York– Raymond Hansen Purdue University, Indiana– Wenli He University of Iowa, Iowa– Gregory Koenig University of Illinois, Illinois– Alex Lemann Earlham College, Indiana– Zhengqiang (Sean) Liang Wayne State University, Michigan– Diglio Simoni Syracuse University, New York– Rishi Verma Indiana University, Indiana

*Grand Prize WInner


TeraGrid OPEN Objectives

• OPEN Infrastructure, OPEN Partnership–Provide a coordinated, general purpose, reliable set of services and resources

•Partner with campuses and facilities

–Streamlined Software Integration•Evolved architecture to leverage standards, web services

–Campus Partnership Programs•User access, physical and digital asset federation, outreach


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: Outreach beyond R1 institutions

• Technology Foundations–Security and Auth*/Acctg–Service-based Software Architecture


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


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


Lower User Barriers; Increase Security

Resource

CA

Database

UID/password

CA

Execute Job


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

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