Strategic Simulation PlanStrategic 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 --What we are trying to do --

Simulation as a Tool for ScienceSimulation as a Tool for Science

The Strategic Simulation Initiative (SSI)The Strategic Simulation Initiative (SSI)

The Strategic Simulation Initiative (SSI) The Strategic Simulation Initiative (SSI) Revolutionizing Science Through SimulationRevolutionizing 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

Climate Combustion

SSI Program StructureSSI 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?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 ASCIRelationship 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 SSI Relation to Other Programs and AgenciesOther 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 & SimulationClimate 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 CentersRegional 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 InitiativeCombustion Simulation and Modeling Initiative

Goals: Predictive calculations of combustion behavior must include:

– ChemistryThousands of speciesThousands of reactions

– HydrodynamicsTurbulence time and distance scales from molecular to device

– MaterialsReactions 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

The principal problem is predicting emissions for high efficiencycombustion devices. Emission reduction is the time critical driver.

Basic Science Basic Science Simulation & Modeling InitiativeSimulation & Modeling Initiative

Goals: Bring SSI to most important DOE science

– GenomicsCreate ability to understand biological functions from genetic code

– FusionBreakthroughs in fusion devices

– MaterialsDesign 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 SequenceProvides

Protein Sequence

Basis for 21st Century Medicine, Sustainable Development: Enhanced U.S. Competitiveness,Environmental Quality

Environmental Remediation Biofuels, BiocatalystImproved Agriculture

Accelerated Drug Development Individualized Medicine

Productive, Healthy Citizens

DOE SynchrotronFacilities 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 InitiativeMaterials 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 ApplicationsCrosscutting Technologies Enable SSI Applications