Post on 20-Dec-2015
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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. Polanskywalt.polansky@science.doe.gov
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Mathematical, Information and Computational Sciences
Mathematical, Information and Computational Sciences
• 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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Mathematical, Information and Computational Sciences
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
LaboratoryLaboratory
LawrenceLawrenceBerkeley Berkeley NationalNational
LaboratoryLaboratory
SandiaSandiaNational National
LaboratoriesLaboratories
FermiFermiNationalNational
Accelerator Accelerator LaboratoryLaboratory
PrincetonPrincetonPlasmaPlasmaPhysicsPhysics
LaboratoryLaboratory
Thomas Jefferson Thomas Jefferson National Accelerator National Accelerator
FacilityFacility
NationalNationalRenewable Energy Renewable Energy
LaboratoryLaboratory
StanfordStanfordLinearLinear
Accelerator Accelerator CenterCenter
Idaho National Idaho National Engineering and Engineering and Environmental Environmental LaboratoryLaboratory
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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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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Mathematical, Information and Computational Sciences
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