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

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

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

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

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

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

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

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

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

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

Climate Modeling & Simulation 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 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. Accelerated Climate Prediction Initiative - Bringing the Promise of Simulation to the Challenge of Climate Change 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. Global Climate Models

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

Combustion Simulation and Modeling Initiative 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 CO 2 emissions for internal combustion engines alone The principal problem is predicting emissions for high efficiency combustion devices. Emission reduction is the time critical driver.

Basic Science Simulation & Modeling Initiative 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 Accelerate progress toward scientific breakthroughs within the DOE portfolio of research programs Confined Plasma Superconducting Quantum Devices Protein Structure

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

Materials Simulation and Modeling Initiative Materials Simulation and Modeling Initiative 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 Nano Structure

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 Crosscutting Technologies Enable SSI Applications