NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Sid Karin [email protected] NPACI Director NPACI Site

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE

A New Era for Computational Science

Sid [email protected] Director

NPACI Site VisitJuly 21-22, 1999


Executive Committee: Primary Management Body

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Andrew Grimshaw, U VirginiaMetasystems

Joel Saltz, U MarylandProgramming Tools and Environments

Reagan Moore, SDSCData-Intensive Computing

Arthur Olson, TSRIInteraction Environments

William Martin, U MichiganResource Representative

Russ Altman, Stanford UMolecular Science

Mark Ellisman, UCSDNeuroscience

Bernard Minster, UCSD (SIO)Earth Systems Science

Tinsley Oden, U Texas (TICAM)Engineering

James Pool, CaltechResource Representative


Executive Committee’s Leadership Team: Operational and Integrative Focus

Susan Graham, UC Berkeley Chief Computer Scientist

Peter Taylor, SDSCChief Applications Scientist

Wayne Pfeiffer, SDSCDeputy Director

Greg Moses, U WisconsinEducation, Outreach, and

Training Leader

Sid Karin, SDSCDirector

Peter Arzberger, SDSC Executive Director

Paul Messina, CaltechChief Architect(on leave)


Site Visit Agenda

• Wednesday• Overview and Vision• Discovery Environments• Capability Computing• Management and Budget

• Thursday • Joint Session with PACI Directors• PACI-EOT Presentation

• Computational Literacy



• Mission• Vision• Accomplishments• Plans• Management


Accelerate Scientific Discovery

Through the development and implementationof computationaland computerscience techniques

Mission





• Collect data from digital libraries, laboratories, and observation

• Analyze the data with models run on the grid

• Visualize and share data over the Web

• Publish results in a digital library

Changing How Science Is Done

Vision


• Remote control of instrumentation• Ellisman et al., UCSD

• Computation-intensive• Link high data rate electron

microscope with high-performance computers

• Render 3-D reconstruction at interactive rates

• Neuroscience thrust area collaboration• Metasystems• Data-intensive Computing

• Globus application



Information management

An Open Grid Architecture to Encourage Interoperability

Archival Storage

Applications

Digital Library

Data storage

Collectionbuilding



Embracing the Scientific Community• Capability Computing

• Provide compute and information resources of exceptional capability - for the broad academic research community

• Discovery Environments• Develop and deploy novel, integrated, easy-to-use

computational environments - for the broad academic research community

• Computational Literacy• Extend the excitement, benefits, and opportunities of

computational science - to new scientific communities and society at large





Accelerated Key User Research Projects

NPACI teamed with user research groups

• Peter Kollman, UCSFMolecular dynamics

• Lars Hernquist, HarvardCosmology

• Charles Peskin, NYUHeart modeling

Achieved speedups of 33–70% on AMBER

Plastocyanin model with water

calculated by AMBER

Strategic Applications Collaborations (SAC)


Research Community Pushing the Limits• Demonstrating climatic interactions in

oceans (Wunsch, Marshall, Stammer/MIT)

• Modeling the structure of vitamin B6 to understand physiological systems (Ondrechen/Northeastern U)

• Modeling bone stress to treat bone disease (Keaveny/UC Berkeley)

• Optimizing lithium batteries for use in portable devices (Ceder/MIT)

• Conducting particle physics computations preparing for Large Hadron Collider data (Newman/Caltech)

• Exploring dynamics of galaxies (Hernquist/Harvard, Dubinski/U Toronto, Mihos/Case Western)

Scientific Advances by Users


Capability Computing• IBM strategic partnership established leading to Tflops• Processors and memory added to T3Es and SPs at SDSC, U Texas, U

Michigan• 32-processor HPV2250 installed at Caltech, SUN E10000 upgraded at

SDSC, Tera MTA upgraded to 8 processors at SDSC• SDSC HPSS archive hits 100TB of data--largest in world• Strategic Applications Collaborations (SAC) achieved substantial

performance improvements in four applications• NPACI HotPage provides portal for services and information, job

submission via HotPage/Globus demonstrated• Distance training launched via Web• User transition from PSC and CTC completed• Encrypted password access to NPACI computers completed• NPACI resource/thrust partners connected to vBNS and CalREN-2

Selected Accomplishments


Discovery Environments - Technologies• Globus and Legion installed and used on NPACI systems including

trans-Pacific tomography application (Globus) and AMBER and CHARMM (Legion)

• New KeLP, Meta-Chaos, and SuperLU libraries released• Active Data Repository (ADR) supported storage and query needs of

several applications• Repository in a Box (RIB) used to catalog PTE tools• New Storage Resource Broker (SRB) and Metadata Catalog (MCAT)

versions released - SDSC SRB now installed at 24 sites• Software developed for Digital Sky to correlate objects in multiple

surveys• Scalable visualization toolkits planned (alpha project)• GUI implemented for interactive analysis of molecular data• Extensible vis tools developed for volume data (Hayden Planetarium)



Discovery Environments - Applications

• International leadership provided in bioinformatics• PDB’s 2,000 ligands and modified residues classified and topologies checked

with LIgand and MAtching server; all 3-D protein structures compared using 24,000 T3E hours, database receives 5,000 queries/month

• US/Japan researchers collaborated on telescience/telemicroscopy• Tools developed for distributed ecological databases• REINAS real-time data-analysis system implemented• Implemented Web system studying land cover from satellite data• Coupled hydro-flow code with water-quality code through ADR;

demonstrating benefit of crisis management in bays and estuaries• Integrated fast multipole solver (FLEMS) with SDDA library; used to

characterize two-phase composite materials

PDB's 10,000th structure



Broadened Computational Literacy - EOT

• Ann Redelfs named Director of EOT at SDSC• Introduced PACI technologies to 3,000

undergraduates at SDSU, a minority-serving institution

• Participated in CRA-W and CDC mentoring activities• Sponsored first Native American "Tribal History and

New Technologies” conference• Scaled Rice U programs for women and minorities

to UNM, UIUC, SDSU, and U Wisconsin• Deployed U Wisconsin eTEACH digital video

application for accessing EOT activities


• Ported software for social scientists to U Michigan IBM SP


Resources One Year Later

Tflops system Complementary partner compute resources High-speed network connections Data publication environments Distributed File System evaluation Improved security Web-based distance training Strategic Application Collaborations


Thrusts One Year Later

Metacomputing systems Metacomputing interoperability High-performance clusters (Refocused effort) Scientific data publications Distributed coupled applications (Refocused

effort) High performance applications Terascale visualization (Refocused effort) Collaboration environments (Deferred)


EOT One Year Later

Replication of Tapia programs

Evaluation of SDSU Education Center

Initiation of K-12 activities at U Minn and Rice (Successful at Rice)

Expansion of outreach efforts to humanities and social science (Refocused effort)


Responsiveness to 1998 Report

Outside advice IOB, UAC, and EVC met

DiversityNew roles for Abriola, H. Berman, Kamrath, Martone,

Redelfs, Simmons, Wheeler, …

Partnership vision Shortage of cycles for large-scale applications

Tflops deployment in progress

Leadership in networkingDiscussion with ANIR underway


Responsiveness to 1998 Report

Availability of HPSS Allocation policy Use of technology by applications Enabling technology plans, milestones,

deliverables





Furthering Our Goals

• Enhance capabilities Teraflops+

• Increase focus and integration Alpha projects

• Broaden the impact Integrating EOT with other thrusts

and alpha projects

FY00 Plans


Increasing Capabilities• Install IBM Tflops with 1184 processors at SDSC

• Move existing IBM SP to U Texas/U Michigan

• House largest systems from HP, Sun, and Tera at Caltech/SDSC

• Double SDSC online data to 200TB• Extend cluster software project, clusters at Caltech,

UCB, UCSD, U Virginia• Initiate seven new SAC projects• Couple NPACI HotPage/Globus as system interface• Build and deploy NPACI Grid Toolbox• Connect to Abilene, vBNS+, and NTON, monitor through

NLANR/CAIDA

FY00 Plans: Capability Computing


Accelerating Additional Key User Research Projects

• Tim Barnett (SIO), Warren Washington (NCAR)• Climate modeling

• Toichiro Kinoshita (Cornell)• Particle physics

• Ed Givelberg (U Michigan)• Cochlea modeling

• Bob Sugar (UCSB)• Quantum chromodynamics

• Neal Bertram (UCSD)• Magnetic recording

• James Bower (Caltech)• Neuron modeling

• Peter Hauschildt (U Georgia), Eddie Baron (Oklahoma U)• Stellar atmospheres

FY00 Plans: New Strategic Applications Collaborations (SAC)


Increasing Focus and Integration

• Five Alpha projects• Evolved from thrust visions• Are multi-thrust projects, including EOT, formed by

combining several smaller existing projects• Involved entire partnership to define• Were chosen by the Executive Committee • Will receive increased management attention

FY00 Plans: Discovery Environments


Broadening the Impact• Enhance curriculum development through two alpha

projects

• Deploy new technologies to minority institutions, partnering with EDUCAUSE

• Jean-Pierre Bayard (CSU Sacramento) to participate in NSF study at NISE of technology use in undergraduate courses

• Scale successful programs• Mentoring women - from 18 (current participants) to 40 (new)

• Curriculum development - from 1 univ (SDSU) to 10 (CSU campuses)

• eTEACH video project - from 1 univ (U Wisconsin) to others

FY00 Plans: Computational Literacy



• Mission• Vision• Goals• Accomplishments• Plans• Management


NPACI Is a Highly Leveraged National Partnership of Partnerships

46 institutions

20 states

4 countries

5 national labs

Many projects (new and old)

Vendors and industry

Government agencies


Partnership ArchitectureComputational Literacy EOT

Discovery Environments APPLICATIONS

Discovery EnvironmentsTECHNOLOGIES

Capability Computing RESOURCES


(3 NPACI partners)

Information Power Grid (4 NPACI partners)

ASCI Data Visualization Corridor (3 NPACI partners)

DLI-2 “Interlib” project (4 NPACI partners)

NAVO PET (3 NPACI partners)

Federal Web Consortium

Cooperative Association for Internet Data Analysis

National Laboratory for Applied Network Research

IRCACHE (14 NPACI partners)

Leveraging NPACI


NPACI and the AllianceWorking Together

• EOT-PACI• NRAC allocations• Grid

• Globus, Grid Forum

• Security• PKI Infrastructure

• Networking

• NLANR, PACI post-vBNS workshop

• Clusters• Interoperable software• WAN testbed

• Data-intensive Computing• SDSC SRB, storage workshop

• Biology Workbench• Tech transfer

• FedWeb Consortium, ASCI, NASA IPG

• Planned joint APEX proposal

NATIONAL COMPUTATIONAL SCIENCE ALLIANCE

PACI-wide Activities


Increasing Focus on Networking

Nature: Web Matters, 1/7/99 Science, 10/16/98

Appendix A: Partnership Networking

• Connections• Partners• Leverage


Increased Funding Is Required to Ensure NSF’s Leadership in HPC

• For teraflops system• To enable high-end scientific research• To stay at the leading edge

• For thrusts and EOT• To achieve all goals of the PACI program

• For networking• To continue building the grid• To further collaborative research

• For multi-teraflops systems in FY00 & beyond• To accelerate scientific discovery

Budget Limits Scientific Progress and Service


Transforming Computational Science

• Scientific discoverybeing advanced

• Ubiquitous, continuous, pervasive environment being realized: the grid

• Working partnership achieving success

• Broad national leadership

Documents

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Sid Karin [email protected] NPACI Director NPACI Site