Strategic Simulation Plan

1. Strategic Simulation Plan Thomas Zacharia Director Computer Science and Mathematics Division Oak Ridge National Laboratory presented at the Workshop on Clusters and Computational Grids for Scientific Computing September 2-4, 1998

3. The Strategic Simulation Initiative (SSI) What we are trying to do --Simulation as a Tool for Science

4. The Strategic Simulation Initiative (SSI) Revolutionizing Science Through Simulation Hardware and Software Tools that Enable Science Applications Improving Combustion Devices Understanding Global Climate Transforming Basic Science

5. SSI Program Structure • Basic Science • Structural Genomics • Fusion Energy • Materials Sciences • High Energy & Nuclear Physics Data Management • Subsurface Flows Climate Combustion Computer Science and Enabling Tech Platforms, Networking Infrastructure

6. Why Do It? • Revolutionize approach to solving complex mission critical problems • Build on ASCI foundations • Deploy computing and communication resources hundreds of times faster than today’s fastest systems • Broaden academic and industrial use • Focus on Global Climate Change research and Combustion • Stimulate our National system of innovation

7. Why DOE? • DOE is a mission agency with a clear charter to provide the end results outlined in this Initiative • Half a Century of success in applying the highest performance computing and communications technology to solve scientific problems • SSI builds on the experience gained in planning and executing ASCI • Initiatives such as DOE2000 demonstrate DOE’s leadership in building and deploying tools for real applications that make National Collaboratories possible • DOE has a long history of using multi-disciplinary, multi institutional research teams • DOE has years of success in constructing and operating large scientific facilities on the same scale as the SSI

8. SSI Science Goals • Climate • Predict, by the year 2005, regional climate under scenarios of global energy usage (IPCC 4th Assessment) • Combustion • Achieve dramatically cleaner, more efficient, and more economical combustion technologies by revolutionizing predictive simulation • Basic Science • Dramatic improvements in our ability to understand, design and create new classes of materials • Transformation of genomics by creating the ability to understand the function of biological systems directly from their genetic codes • Simulation breakthroughs in design and operation of advanced generation fusion reactor devices

9. SSI Infrastructure Goals • Establish, by 2003, a National scientific network of terascale computing systems • Establish the crosscutting terascale technology base and operating environments

10. Relationship to ASCI • SSI is built on the experience gained from planning and beginning to execute ASCI • In certain core areas SSI will co-develop software technology with ASCI to ensure that these technologies can be effectively deployed to SSI applications. • In a number of areas SSI must significantly extend ASCI technologies or develop different technologies

11. SSI Relation to Other Programs and Agencies • Global Climate Change Research Program • DOE CHAMMP • NOAA Geophysical Fluid Dynamics Lab, Forecast Systems Lab • NSF National Center for Atmospheric Research • NASA Earth and Space Sciences Research • DOE/DP Accelerated Strategic Computing Initiative • CIC R&D High End Computing and Computation WG • DOE/ER DOE2000 & NERSC • NSF PACI & Knowledge Networking Programs • NASA Computational Aerosciences • NSA Center for Computing Sciences • DOD High Performance Computing Modernization Program • DARPA Ultrascale Computing Program • NIH National Center for Research Resources • EPA high performance modeling efforts

12. Climate Modeling & Simulation Accelerated Climate Prediction Initiative - Bringing the Promise of Simulation to the Challenge of Climate Change • Goals: • Detailed calculations of climate behavior must include: • To accelerate progress in climate simulation model development and application; • To substantially reduce the uncertainties in decade-to-century model-based projections of climate change; and • To increase the availability and usability of climate change projections to the broader climate research community. Global Climate Models • Benefits: • Understand the effects of climate change at a level of detail that is meaningful • Evaluate the effect of greenhouse gas emission reduction policies • Full climate models provide harsh tests for computers and related technologies. A multi-agency program led by DOE, to build a national collaboration of DOE labs, other research institutions and academia for climate model development and application

13. Regional Climate Collaboration Centers • Purpose is to develop & disseminate climate projection products • Primary access points to large petabyte-sized projection databases • Downscaled projections suitable for impacts research • Tools and databases to allow the production & delivery of specialized data sets (water resources, agriculture, etc) • Research on mesoscale climate change & impacts • Extensive collaboration network with regional universities and research centers

14. Combustion Simulation and Modeling Initiative The principal problem is predicting emissions for high efficiency combustion devices. Emission reduction is the time critical driver. • Goals: • Predictive calculations of combustion behavior must include: • Chemistry • Thousands of species • Thousands of reactions • Hydrodynamics • Turbulence time and distance scales from molecular to device • Materials • Reactions at device walls, catalysis, containment materials • Benefits: • Reduced Emissions • Close to zero emissions of NOx and soot • Improved efficiency • $26 B in fuel costs and 267 gigaton reduction in CO2 emissions for internal combustion engines alone

15. Basic Science Simulation & Modeling Initiative Accelerate progress toward scientific breakthroughs within the DOE portfolio of research programs Superconducting Quantum Devices • Goals: • Bring SSI to most important DOE science • Genomics • Create ability to understand biological functions from genetic code • Fusion • Breakthroughs in fusion devices • Materials • Design and create new classes of materials • Benefits: • Maximizing investment in existing experimental facilities • Cost-effective design and construction of new experiments • Otherwise unattainable insights into functioning, integration or coupling of physical, chemical, and biological systems • Reducing risk by expanding the set of science areas mutually exploring promising general computational modeling and simulation approaches • Cost-effective hardware and data management resources • Providing “outreach” vehicle for “cross-cutting” demonstrations of the quality and practical utility of the science programs in ER Protein Structure Confined Plasma

16. Structural Genomics Experiments & Simulation Advances in Computational Biotechnology are Required to Extract Implicit Genome Information Accelerated Drug Development Individualized Medicine Productive, Healthy Citizens Environmental Remediation Biofuels, Biocatalyst Improved Agriculture DNA Sequence Implies Structure Implies Function Basis for 21st Century Medicine, Sustainable Development: Enhanced U.S. Competitiveness, Environmental Quality DNA Sequence Provides Protein Sequence DOE Synchrotron Facilities Provide 3-D Protein Structure

17. Materials Simulation and Modeling Initiative • Nano Structure • Goals: • Develop tools and models for rational design of materials for improved properties and predictive behavior • Develop underlying scientific understanding of multi-scale modeling over many orders of magnitude length and time scales necessary to model from atomistic to continuum processes • Demonstrate the use of these tools through application to practical materials problems for increased energy efficiency • Benefits: • New scientific understanding and modeling/scaling tools • Improved transportation materials and materials for energy conversion • Improved efficiency, reduced emissions, alternative production Buckeyball Structure

18. Crosscutting Technologies Enable SSI Applications • SSI Distributed Collaboration Technologies • Connect users to remote resources • Integrated management of access to computing, data, and communications services • SSI Data Management and Visualization Technologies • Extract scientific insight from the petabyte-scale data sets • SSI Parallel Programming Tools • Test, monitor, and evaluate performance • Software frameworks • SSI Applied Mathematics, Algorithms, and Libraries • Algorithms with best possible scaling for large problems • Engineered and supported libraries