NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Discovery Environments: Thrust Areas Susan L. Graham University of California, Berkeley NPACI Site Visit July 21-22, 1999

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Building Infrastructure Via Application/technology interaction (“push/pull”) Integrating computer science developments into applications to enable new science Thrust areas as organizing principle Technology thrusts (Graham): Metasystems, Programming Tools and Environments, Data- intensive Computing, Interaction Environments Applications thrusts (Taylor): Molecular Science, Neuroscience, Earth Systems Science, Engineering

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Thrust Activities Are Organized Via Thrust projects Coordinated projects that involve both applications and technology specialists Multi-site collaborations with equal participants Alpha projects 46 projects

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Thrusts Are Making Significant Progress Science and technology advances New cross-thrust collaborations Coherent agendas (see roadmaps) Strengthened ties with LES

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE DICE META Adaptive mesh refinement environment DICE KARTE META Programming Tools and Environments Application development using NPACI integrated programming tools Run-time environment Problem- solving environment KeLP Meta-Chaos Data Fusion ADR Languages & Compilers Titanium Planguages Out-of-Core Telescience Libraries NetSolve R.I.B. MCell Acoustics/EmagQuantum chem Earthquakes Stellar collapse Bioinformatics SuperLU Eigensolvers Prometheus Multi-component models Scalable vis

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE PTE Highlights Release of KeLP 1.3, initial MetaChaos (with KeLP and Globus interface), Planguages 2.1, shared-memory SuperLU, initial Prometheus NetSolve + MCell simulator AMR environment -- a new pre-alpha project Collaborations with all applications thrusts, three alpha projects, and the SAC program

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE PTE DICE Legion integration DICE Metasystems Advancing capability computing by integrating distributed resources Grid-based capability computing Globus NWSAppLeS Legion NPACI grid toolbox NPACI HotPage Globus integration Telescience Multi-component models Bioinformatics Protein folding Scalable vis

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Metasystems Highlights Globus support for NPACI HotPage Legion/CHARMM collaboration, leading to protein-folding alpha project AppLeS use in trans-Pacific parallel tomography project Participation in five alpha projects and multiple Grid activities (e.g., NASA IPG, DoD HPC Mod)

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE META PTE Data-intensive Computing Environments Advancing information discovery, data handling, and publication Federated digital libraries Data grid for information discovery & data handling Mediation of Information using XML Interoperable services SDLIOP XML Matching & Structuring Distributed collections Scientific data collections XML DTD Storage Resource Broker & Metadata Catalog Digital sky Telescience Digital Library Projects Scalable vis Bioinformatics

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE DICE Highlights Widespread deployment of SDSC Storage Resource Broker and Metadata Catalog Development of Grid-enabled generic digital library infrastructure--the Data Grid Development of information model for digital objects and collections Participation in all alpha projects, all applications thrusts, and multiple outside efforts

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Federating Data Collections Digital Sky Images Hayden Planetarium NASA Catalog NS Dig Lib Wash. Brain Image UCLA Brain Image MSU Brain Image UCSD Neuroscience CEED / ESA REINAS U Md Archive ADL Elib - Flora ESS Dig Lib Protein Data Bank Stanford Genome U H Mol Trajectory MS Dig Lib UC Calif Dig Lib Finding Aid UMDL Social Science AMICO Image Library NARA Persistent Archive U Wisc. Video Lib. Pacific Rim DL

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Open Grid Architecture to Encourage Ineroperabililty GloPerf, Netlogger, NWS Data Handling Systems Storage Resources Remote Procedure Execution DPSS, DFS, NFS, HPSS, ADSM, DMF, Unitree, NASstore, DB2, Oracle, Informix, Sybase, O2, ObjectStore, Objectivity Data Model Management Application Storage System Description Information Discovery Armada D’agents, FEL, ADR GRAM, SRB, JAVA, Corba Dynamic Info Discovery (e.g., filtering) LDAP, Database, Flat file, Object database Condor, GASS, NILE, SRB, I-2 caching, ADR DTD, ADR, object class

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Multimodal ocean simulation Bioinformatics Meta META PTE Data & model visualization DICE Scalable visualization and collaboration Interaction Environments Advancing scientific discovery by scalable visualization and collaboration Scalable visualization Collaborative interaction and steering ICE Parallel volume vis. MPIRE Ocean sims Brain data Telescience Shastra Deja vu Visual Eyes ESS prototype ESS data assimilation Protein folding Scalable vis

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE IE Highlights Extensive user community consultation Scalable visualization of volumetric data Visualizations for science education Leadership in one alpha project and participation in three others

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE IE META Molecular Science Advancing understanding of biochemical structure and function Bioinformatics infrastructure Large-scale molecular dynamics GenBank Molecular Trajectory DB PDB CHARMM AMBER Molecular dynamics Algorithms: Comparison Phylogeny Alignment Scanning DICE Federated data collections Remote database analysis Protein Folding Enhanced molecular chemistry Molecular chemistry Quantum chemistry Transition states Imaging Algorithms Bioinformatics

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Molecular Science Highlights Distributed access to ligand database Transition of PDB and all-to-all comparison of 3-D protein structures Participation in two alpha projects, three technology thrusts, and the SAC program

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Federated brain DB PTE DICE META Neuroscience Advancing understanding of the brain Comparison of human brains Integration of neuroscience data with models Cricket DB Rat DB Distributed human brain DB Parallel tomography Genesis MCell Parallel Genesis Scalable vis Telescience

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Neuroscience Highlights Trans-Pacific telemicroscopy demonstration for tomography data Federation and publication of multi-scale brain image data Collaboration in two alpha projects and all four enabling technology thrusts

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE META DICE IE DICE Earth System Science Multi-scale, multi-resolution modeling of the Earth Multi-Scale Multi- Resolution modeling of the Earth Ocean Climate Modeling Bio-scale Process Modeling Real-time Data Acquisition Data assimilation Tools for ecosystem integration Integrated atmosphere, ocean, and land models PTE Land cover dynamics Atmospheric chemistry Bays, basins and estuaries Global and mesoscale IE Scalable vis

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE ESS Highlights New ocean climate modeling project for estimates and visualization of time-dependent ocean state Analysis of changes in regional climate and effects of human activity on biodiversity Collaboration with two alpha projects and all enabling technology thrusts

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE IE PTE DICE PTE META IE PTE Engineering Large-scale simulations of multi-scale, multi-physics phenomena Large-scale simulations of multi-scale, multi-physics phenomena Surface and ground water models Reservoir models IPARS Multi-component models Heterogeneous materials design Acoustics and electromagnetics (2-D) Acoustics and electromagnetics (3-D) Materials design

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Engineering Highlights Demonstration of crisis management in Galveston Bay after chemical spill, using hydrodynamics flow code (ADCIRC) coupled by ADR with water-quality code (UTTRANS) Release of two 3-D finite-element codes for large-scale simulation of electromagnetic and acoustical fields Participation in alpha project and all enabling technology thrusts

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Building the Computational Infrastructure to Advance Scientific Discovery IE: Scalable visualization and collaboration PTE: Run-time environments Problem-solving environments DICE: Data grid for information discovery and data handling META: Grid-based capability computing ENG: Large-scale simulations of multi-scale, multi-physics phenomena NS: Comparison of human brains Integration of NS data with models MS: Bioinformatics Molecular dynamics Molecular chemistry EOT: Computational Literacy Resources: Capability Computing ESS: Multi-Scale Multi-Resolution modeling of the Earth NPACI-enabled Environment NPACI-enabled Environment

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE Software Development and Deployment Our goal  robust, useful, widely deployed, prime-time software Addressing the challenges Technology/application collaborations yield determination of merit LES collaborations reduce barrier to entry Alpha projects address increased expense of higher deployment levels