1. U.S. Department of Energy’s Office of Science Basic Energy Sciences Advisory Committee Dr. Daniel A. Hitchcock October 21, 2003 Daniel.Hitchcock@science.doe.gov Advanced Scientific Computing Research Planning for the Future

2. Office of Science U.S. Department of Energy ASCR Program Overview Basic Research …simulation…distributed teams, of complex systems remote access to facilities Energy Sciences Network (ESnet) Advanced Computing Research Testbeds (ORNL/CCS, …) National Energy Research Scientific Computing Center (NERSC) Nanoscience Materials Chemistry Combustion Accelerator High energy Physics Nuclear physics Fusion Climate Astrophysics Biology Applied Mathematics Computer Science Network Environment Scientific Applications Genomes to Life …Applications BES, BER, FES, HEP, NP Integrated Software Infrastructure Centers (Mathematicians, computer scientists, application scientists, and software engineers) High Performance Computing and Network Facilities for Science Research to enable… Grid enabling research Nanoscience Next Generation Architecture

3. Office of Science U.S. Department of Energy Workshops and Reports  Genomes to Life, 2001  http://www.doegenomestolife.org/pubs.html http://www.doegenomestolife.org/pubs.html  Theory and Modeling in Nanoscience, May 2002  http://www.sc.doe.gov/bes/besac/Theory%20and%20Modeling%20in%20Nanoscience.pdf http://www.sc.doe.gov/bes/besac/Theory%20and%20Modeling%20in%20Nanoscience.pdf  Blueprint for Future Science Middleware and Grid Research and Infrastructure, August 2002  http://www.nsf-middleware.org/MAGIC/default.htm http://www.nsf-middleware.org/MAGIC/default.htm  High Performance Network Planning Meeting, August 2002  http://doecollaboratory.pnl.gov/meetings/hpnpw/finalreport/ http://doecollaboratory.pnl.gov/meetings/hpnpw/finalreport/  Fusion Simulation Project, December 2002  http://ofes.fusion.doe.gov/News/FSP_report_Dec9.pdf http://ofes.fusion.doe.gov/News/FSP_report_Dec9.pdf  DOE Science Network Meeting, June 2003  http://gate.hep.anl.gov/may/ScienceNetworkingWorkshop/ http://gate.hep.anl.gov/may/ScienceNetworkingWorkshop/  DOE Science Computing Conference, June 2003  http://www.doe-sci-comp.info http://www.doe-sci-comp.info  Science Case for Large Scale Simulation, June 2003  www.pnl.gov/scales/ www.pnl.gov/scales/  Workshop on the Road Map for the Revitalization of High End Computing  http://www.cra.org/Activities/workshops/nitrd/ http://www.cra.org/Activities/workshops/nitrd/  Cyberinfrastructure Report  http://www.cise.nsf.gov/evnt/reports/toc.htm http://www.cise.nsf.gov/evnt/reports/toc.htm  ASCR Strategic Planning Workshop  http://www.fp-mcs.anl.gov/ascr-july03spw http://www.fp-mcs.anl.gov/ascr-july03spw

4. Office of Science U.S. Department of Energy Strategic Issues for ASCR Enabling World Leadership in Science  Providing high performance computing and network facilities;  Maintaining world-class research effort in applied mathematics, computer science, and computer networks;  Effective partnerships with applications scientists in all of the Offices in SC;  Effective partnerships with other Federal Agencies;  Accelerating transition from research to application; and  Long-Term support of software.

5. Office of Science U.S. Department of Energy Research to Enable New Frontiers in Science though Simulation  The mathematics of complex and multiscale systems;  Ultrascalable algorithms for petascale systems  The computer science to enable advanced computers; and  The computer science to transform petabytes of data into knowledge. Basic Research SciDAC ISIC Deployment to Facilities Deployment to Users Long Term Support

6. Office of Science U.S. Department of Energy Compute Facilities and Testbeds  Experimental  Proof of concept  Small scale research projects  Research and Evaluation (R&E )Prototype  Sufficient scale to enable evaluation of scientific potential  Research Projects  Enables new science for a few brave users  High Performance Production Capability  Stable, multi-user capability environment  Large user support, consulting and training investment  Direct support of agency mission  Leadership-Class  Most Capable System available for a class of applications  Small number of projects  Resource for national science community, managed similar to light source or high energy physics facility Definitions

7. Office of Science U.S. Department of Energy Compute Facilities and Testbeds Strategy  Maintain Current Investment in High Performance Production Capability for SC Missions;  Increase number of R&E Prototypes;  Not all funded by ASCR  Reduce architecture risk  Manage as research projects  Improve coupling with vendors in design stage  Couple software research to facility and testbed operations;  Leadership-Class Compute Capability for Open Science; and  Tighten coupling between R&E Prototype Evaluation and High Performance Production Capability and Leadership-Class

8. Office of Science U.S. Department of Energy SOFTWARE Compute Facilities and Testbeds Timeline Experiment R&E Prototype Leadership-Class High Performance Production Capability High Performance Capacity Desktop Year 1Year 3Year 2Year 4Year 5Year 6Year 7Year 9Year 8Year 10

9. Office of Science U.S. Department of Energy Network Environment Research Science applications and specialized experimental facilities are n-way interconnected to terascale computing, petascale storage, high-end visualization, and remote collaborators in a seamless environment that provides the performance level required to move science, especially large-scale science, to a new regime—rapid scientific progress through the interplay of theory simulation, and experiment.

10. Office of Science U.S. Department of Energy Research to Enable New Frontiers in Science though Networks Basic Research SciDAC ISIC Deployment to Facilities Deployment to Users Long Term Support  End-to-end performance  High-Performance Middleware  Integrated testbeds and networks

11. Office of Science U.S. Department of Energy Network Facilities and Testbeds Strategy  Maintain Current Investment in High Performance Production Capability for SC Missions;  Develop R&E Prototype Network;  Coordinated with other Agencies  Rely on other Agencies for fundamental Hardware Research  Focus on High Throughput Streams  Network Measurement and Diagnosis  Couple software and applications research to network facility and testbed operations and planning; and  Tighten coupling between R&E Prototype Evaluation and High Performance Production Network.

12. Office of Science U.S. Department of Energy Network Environment & Applications Network Facilities and Testbeds Timeline Experiment R&E Prototype High Performance Production Networks Year 1Year 3Year 2Year 4Year 5Year 6Year 7Year 9Year 8Year 10

13. Office of Science U.S. Department of Energy Effective Partnerships with Applications Scientists Partnerships Strategy  Build on SciDAC;  Partnerships are critical to ASCR;  Increase joint Program Office collaboration to plan partnerships;  SciDAC  Genomes to Life  Nanoscience  Fusion Simulation Project  ASCR funds math, computer science and “glue” while Program Offices fund science;

14. Office of Science U.S. Department of Energy Effective Partnerships with Application Scientists Long Term Support of Software Strategy  Critical issue for delivery of software resulting from ASCR research as well as application community codes;  Must be coupled to research but is not research;  Issues:  Can be very expensive;  Low volume niche market;  Distributed benefit, centralized cost;  Many previous models have failed;  Hard to make a priority in a research environment.