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Mathematical, Information and Computational Sciences

Mathematical, Information and Computational Sciences Program

- An Introduction –

3rd Doe/NSF Meeting on LHC and Global Computing

“Infostructure”

www.science.doe.gov/ASCR/February 7, 2003 Walter M. [email protected]

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• Supports fundamental research in applied mathematics, computer science, and computer networking;

• Integrates the results of fundamental research into software tools that scientists can adapt to meet high performance computational and simulation needs;

• Establishes partnerships to field-test these software tools with users as well as to identify needs for future fundamental research;

• Operates High Performance Computing and Network Facilities- NERSC, ESnet, and Advanced Computing Research Testbeds.

Features

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Distributed Resources, Distributed Expertise

Major User FacilitiesInstitutions supported by SC

DOE Multiprogram LaboratoriesDOE Program-Dedicated LaboratoriesDOE Specific-Mission Laboratories

Pacific NorthwestPacific NorthwestNational LaboratoryNational Laboratory Ames LaboratoryAmes Laboratory

Argonne National Argonne National LaboratoryLaboratory

BrookhavenBrookhavenNationalNational

LaboratoryLaboratory

Oak RidgeOak RidgeNational National

LaboratoryLaboratoryLos AlamosLos Alamos

National National LaboratoryLaboratory

Lawrence Lawrence LivermoreLivermoreNational National


LawrenceLawrenceBerkeley Berkeley NationalNational


SandiaSandiaNational National

LaboratoriesLaboratories

FermiFermiNationalNational

Accelerator Accelerator LaboratoryLaboratory

PrincetonPrincetonPlasmaPlasmaPhysicsPhysics


Thomas Jefferson Thomas Jefferson National Accelerator National Accelerator

FacilityFacility

NationalNationalRenewable Energy Renewable Energy


StanfordStanfordLinearLinear

Accelerator Accelerator CenterCenter

Idaho National Idaho National Engineering and Engineering and Environmental Environmental LaboratoryLaboratory

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Simulation Capability NeedsFY2004-05 Timeframe

Application

Simulation Need

Sustained Computational

Capability Needed (Tflops)

Significance

Climate Science

Calculate chemical balances in atmosphere, including clouds, rivers, and vegetation.

> 50

Provides U.S. policymakers with leadership data to support policy decisions. Properly represent and predict extreme weather conditions in changing climate.

Magnetic Fusion Energy

Optimize balance between self-heating of plasma and heat leakage caused by electromagnetic turbulence.

> 50 Underpins U.S. decisions about future international fusion collaborations. Integrated simulations of burning plasma crucial for quantifying prospects for commercial fusion.

Combustion Science

Understand interactions between combustion and turbulent fluctuations in burning fluid.

> 50 Understand detonation dynamics (e.g. engine knock) in combustion systems. Solve the “soot “ problem in diesel engines.

Environmental Molecular Science

Reliably predict chemical and physical properties of radioactive substances.

> 100 Develop innovative technologies to remediate contaminated soils and groundwater.

Astrophysics Realistically simulate the explosion of a supernova for first time.

>> 100 Measure size and age of Universe and rate of expansion of Universe. Gain insight into inertial fusion processes.

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High-Performance Computing and Networking…

• Computing capabilities 10 to 100 times greater than those provided by commercial systems designed for business applications.

• Computing systems with more sophisticated architectures and higher performance components than current commercial systems.

• Mathematical and computer science techniques to enable a scientific application to effectively use 1,000s of processors simultaneously and effectively exploit sophisticated architectures.

• Networks and software to move hundreds to thousands of gigabytes of data between targeted science locations.

• Software “glue” to link computer and network components together with performance levels 1,000 to 1,000,000 times higher than commercial solutions.

…needs exceed commercial market capabilities

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Program Execution

BasicResearch

…simulation …distributed teams, of complex systems remote access to facilities

Energy Sciences Network (ESnet)

Advanced Computing Research Testbeds

National Energy Research Scientific Computing Center (NERSC)

• Materials• Chemistry• Combustion• Accelerator• HEP• Nuclear• Fusion• Climate• Astrophysics• Biology

• Applied Mathematics• Computer Science

• Scientific Application Pilots• Collaboratory Tools

• Collaboratory Pilots

BES,BER, FES, HEP, NP

• Integrated Software Infrastructure CentersTeams- mathematicians, computer scientists,

application scientists, and software engineers

High Performance Computing and Network Facilities for Science

Research to enable…

• Grid enabling research

• Networking

• Nanoscience

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Budgets$ in millions

$0

$20

$40

$60

$80

FY2003 FY2004

Research- Base

Research- SciDAC

Facilities

Next GenerationArchitecture

FY2003 Request- $163.557FY2004 Request- $170.490

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JBVE

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Mathematical model, must be:Well-posed, accurate, with properboundary conditions, computable

Discretization, requires:Advanced meshing technology, numerical theory, robustness, computability

Computational solution requires:High-performance computing, and accurate, robust, modular, tunable, extensible, flexible, fast numerical algorithms

Optimization, requires:Advanced optimization theory, error estimation, run ensembles, uncertainty quantification, parameter estimation

Applied Mathematical Sciences

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Applied

Mathematical Sciences

ObjectivesAdvance our understanding of science and technology by supporting research in basic applied mathematics and in computational research that facilitates the use of the latest high-performance computer systems.

Applied Mathematics Research:Linear AlgebraFluid DynamicsDifferential Eqs.Optimization

Robust High-Performance Numerical LibrariesAdaptive Mesh Refinement (AMR)Sustained Teraflop/s simulationsLevel Set / Fast Marching MethodsInvestment in Education Computational Sciences Graduate Fellowship

Ultrascalable Algorithms(up to millions of PEs)

Mathematical Microscopy

These opportunities will be explored through• Genomes to Life (with BER)• Comp. Nanoscience (with BES)• Fusion Energy (FESAC-ASCAC workshop)

Ongoing Projects Research Opportunities

Accomplishments

Grid GenerationPredictability Analysis &Uncertainty Quantification

Automated Reasoning

Advanced Numerical Algorithms:PETScAztecTAOADIFOR / ADIC

HypreCHOMBOSuperLUPICO

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Computer Science

• Challenge – HPC for Science is (still after fifteen years!)

– Hard to use– Inefficient– Fragile– An unimportant vendor market

• Vision– A comprehensive, integrated software environment

which enables the effective application of high performance systems to critical DOE problems

• Goal– Radical Improvement in– Application Performance– Ease of Use– Time to Solution

Node and System Hardware Arch

User Space Runtime Support

OS Kernel OS Bypass

ScientificApplications

SystemAdmin

SoftwareDevelopment

Chkpt/Rstrt Math LibsDebuggers

Viz/Data Scheduler

PSEsRes. Mgt Framewrks

Compilers

Perf ToolsFile Sys Runtme Tls

HPC System Elements

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Goals and Objectives• To develop secure and scalable high-performance networks to support wide area

distributed high-end applications.

• To accelerate the adoption of emerging network technologies into production networks through testing and advanced deployment.

• To provide leadership in the research and development of advanced networks services that have direct impact on DOE science mission.

Recent Accomplishments• High-performance TCP for high-speed (Gbits/sec) data transfer widely adopted in the

Internet community.

• Scalable network performance monitoring toolkit for end-to-end network performance predictions and network diagnosis (Net100, Netlogger, Pathchar, NCDS, etc)

• HIPPI 64 - High-speed interconnects for interconnecting supercomputers and high-speed storage systems

High-PerformanceNetwork Research

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National Collaboratories

• The nature of how large scale science is done is changing– Distributed data, computing, people, instruments– Instruments integrated with large-scale computing– Human resources are seldom collocated with the resources needed

for their science

• Additional drivers– Large and international collaborations– Management of unique national user facilities– Large multi-laboratory science and engineering projects

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Scientific Discovery through Advanced ComputingAn Integrated Program Throughout the Office of Science

BES, BERFES, HENP

$20.7MMICS- $45.4M

Software Infrastructure

SCIENTIFIC

CODES

SI

MULATION

OPERATING

SYSTEM

Data Analysis &Visualization

Scientific DataManagement

Problem-solvingEnvironments

ProgrammingEnvironments

DATAGRIDS

COLLABORATORIES

MATHEMATICS

COMPUTING SYSTEMSSOFTWARE

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Genomes to LifeComputational & Systems Biology

• Clean Energy - Increased biology-based energy sources; major new bioenergy industry.

• Reduced Carbon Dioxide in the Atmosphere – Advance understanding of earth’s carbon cycle; Identify mechanisms to enhance carbon capture. Stabilize atmospheric carbon dioxide to counter global warming.

• Cleanup of the Environment – Develop cost-effective ways for environmental cleanup. Expected savings- billions in waste cleanup/disposal costs.

A Partnership with Biological and Environmental Research

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Computational Nanoscience

FY 2004 ASCR-BES partnership will focus on providing the computational tools needed for nanoscale science. - $3M(SciDAC Activity)

A Partnership with Basic Energy SciencesMay 2002- “Theory and Modeling in Nanoscience” workshop convened by BES and ASCR Advisory Committees

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UltraScale Simulation

Planning activity

• Deliver leadership class computers for science.

• Extend the SciDAC model to couple applications scientists, mathematicians, and computational and computer scientists with computer architects, engineers, and semiconductor researchers.

• Structure partnerships with domestic computer vendors to ensure that leadership class computers are produced with science needs as an explicit design criterion.

• Build the science case, e.g. http://www.ultrasim.info

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National Energy ResearchScientific Computing Center

NERSC - Provides capability resources, expert consulting, and professional user friendly services to computational scientists on projects within the missions of the Department of Energy

• Began in 1974 at LLNL as computing resource for magnetic fusion researchers

• Transferred to LBNL in 1996; moved to Oakland in 2000

• Provides open computing environment for nearly 2,400 users

• A nominal 5.0 Teraflop MPP facility

• Allocates compute resources competitively

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Advanced network capabilities and services to enable seamless collaborations for DOE and its researchers

Energy Sciences Network

ESnet• Nationwide high-performance

research network• Advanced network services to

support science in DOE• Extensive structure of domestic

and international interconnects• Advanced Technology Research• Coordination with other Federal

Agencies and Internet II

1 mathematical, information and computational sciences mathematical, information and computational...

Documents

environmental laboratory

computational sciences

high performance computational

combustion science

high performance computing

simulation needs

future fundamental research

computer science