NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Sid Karin NPACI Director NPACI Site Visit July 21-22, 1999

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Executive Committee: Primary Management Body continued on next slide Andrew Grimshaw, U Virginia Metasystems Joel Saltz, U Maryland Programming Tools and Environments Reagan Moore, SDSC Data-Intensive Computing Arthur Olson, TSRI Interaction Environments William Martin, U Michigan Resource Representative Russ Altman, Stanford U Molecular Science Mark Ellisman, UCSD Neuroscience Bernard Minster, UCSD (SIO) Earth Systems Science Tinsley Oden, U Texas (TICAM) Engineering James Pool, Caltech Resource Representative

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Executive Committee’s Leadership Team: Operational and Integrative Focus Susan Graham, UC Berkeley Chief Computer Scientist Peter Taylor, SDSC Chief Applications Scientist Wayne Pfeiffer, SDSC Deputy Director Greg Moses, U Wisconsin Education, Outreach, and Training Leader Sid Karin, SDSC Director Peter Arzberger, SDSC Executive Director Paul Messina, Caltech Chief Architect (on leave)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Mission Vision Accomplishments Plans Management

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Accelerate Scientific Discovery Through the development and implementation of computational and computer science techniques Mission

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Mission Vision Accomplishments Plans Management

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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 Changing How Science Is Done

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Information management An Open Grid Architecture to Encourage Interoperability Archival Storage Applications Digital Library Data storage Collection building Changing How Science Is Done

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Mission Vision Accomplishments Plans Management

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Accelerated Key User Research Projects NPACI teamed with user research groups Peter Kollman, UCSF Molecular dynamics Lars Hernquist, Harvard Cosmology Charles Peskin, NYU Heart modeling Achieved speedups of 33–70% on AMBER Plastocyanin model with water calculated by AMBER Strategic Applications Collaborations (SAC)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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) Selected Accomplishments

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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 Selected Accomplishments

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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 Selected Accomplishments Ported software for social scientists to U Michigan IBM SP

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Responsiveness to 1998 Report  Outside advice  IOB, UAC, and EVC met  Diversity  New 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 networking  Discussion with ANIR underway

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Responsiveness to 1998 Report  Availability of HPSS  Allocation policy  Use of technology by applications  Enabling technology plans, milestones, deliverables

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Mission Vision Accomplishments Plans Management

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE A New Era for Computational Science Mission Vision Goals Accomplishments Plans Management

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Partnership Architecture Computational Literacy EOT Discovery Environments APPLICATIONS Discovery Environments TECHNOLOGIES Capability Computing RESOURCES

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE (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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE NPACI and the Alliance Working 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Increasing Focus on Networking Nature: Web Matters, 1/7/99 Science, 10/16/98 Appendix A: Partnership Networking Connections Partners Leverage

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE 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

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Transforming Computational Science Scientific discovery being advanced Ubiquitous, continuous, pervasive environment being realized: the grid Working partnership achieving success Broad national leadership