national partnership for advanced computational infrastructure discovery environments susan l....

NATIONAL PARTNERSHIP FOR ADVANCED COMPUTATIONAL INFRASTRUCTURE

Discovery Environments

Susan L. GrahamChief Computer [email protected]

Peter R. TaylorChief Applications Scientist

[email protected]

NPACI Site VisitJuly 21-22, 1999


Four Presentations

• Alpha Project Overview (Peter Taylor)• Bioinformatics Infrastructure

for Large-Scale Analyses (Russ Altman)• Scalable Visualization Toolkit for Bays to Brains

(Art Olson)• Thrust Overview (Susan Graham)


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


Infrastructure Is Built by

• Putting the pieces together: Combining these project activities into larger projects

• Ensuring that these larger projects have adequate funding

• Setting an aggressive schedule of deliverables• Alpha projects• Selected by scientific impact, need for capability

computing, creation of a discovery environment


Bioinformatics Infrastructurefor Large-Scale Analyses

• Leaders: Altman (Stanford), Moore (UCSD)• Integrate data from multiple molecular structure

databases• Provide user interface and transparent computational

engine for structure analysis, sequencing, etc.

• Molecular science data collections (PDB, genome database...), SRB and MCAT, MIX, Legion, AppLeS, molecular comparison algorithms, visualization


Protein Folding in a Distributed Computing Environment

• Leaders: Grimshaw (U Virginia), Brooks (TSRI), Pailthorpe (UCSD)

• Large-scale molecular dynamics simulations using CHARMM and AMBER under Legion• Provide metacomputing support to run protein folding

simulations on multiple, loosely coupled platforms, with visualization support

• Deployment of Legion-MPI and visualization tools, CHARMM and AMBER


Telescience for Advanced Tomography Applications

• Leaders: Ellisman (UCSD), Kesselman (USC)• Integrated environment for Web-based remote

imaging, distributed computing, and distributed databases• Provide all tools for biological telemicroscopy--remote

control, distributed computing for data refinement, visualization, and federation of databases

• Telemicroscopy, Globus, AppLeS, NWS, data handling, visualization, federating brain data


Multi-Component Models for Energy and the Environment

• Leaders: Saltz (U Maryland), Wheeler (U Texas)• Coupled model for contaminant flow through the

ecosystem• Integrated computational and data models for multi-scale,

multi-resolution, coupled surface/subsurface modeling

• Globus, KeLP, MetaChaos, ADR, surface and ground water models


Scalable Visualization Toolkits for Brains to Bays

• Leaders: Olson (TSRI), Pailthorpe (UCSD)• Rendering, visualizing, and interacting with large

data sets• Provide toolkits for volume and time-dependent data

visualization, allowing collaboration and the production of educational materials

• MPIRE, VisualEyes, Déjà Vu, ICE, SRB, Legion, brain databases, coupled ocean/atmosphere modeling


Alpha Projects: Next Stage in Building Infrastructure

• Catalyze new science and new use of our resources

• Involves a strong focus on the elements of the NPACI plan

• Aggressive schedules and concrete deliverables• Two examples presented in detail by next

speakers

national partnership for advanced computational infrastructure discovery environments susan l....

Documents