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1、The SCaLeS ReportOpportunities and Needs in Basic Energy SciencesOpportunities and Needs in Basic Energy SciencesThom H.Dunning,Jr.Joint Institute for Computational SciencesUniversity of Tennessee Oak Ridge National LaboratoryOak Ridge,TennesseeOutline of PresentationBackgroundTrends:Computing Techn
2、ologiesTrends:Scientific ApplicationsScientific OpportunitiesSCaLeS WorkshopSCaLeS ReportReports,Editors,and ProcessRecommendationsBackgroundBackground Trends:Computing TechnologiesComputersMicroprocessor performance continuing to double every 18-24 months,but increasing mismatch with memory subsyst
3、em performanceincreasing mismatch with communications subsystem performanceStorageDisk storage capacity doubling every year,but data transfer rates increasing only modestlyCommunications FabricIncreasing performance,but increasing mismatch with performance of computational nodesincreasing mismatch w
4、ith needed I/O transfer ratesBackgroundBackground Trends:Scientific ApplicationsComputational ModelsContinually refining existing models and creating new modelsMulti-physics and multi-scale problems pose challengesParallel ComputingIncreasing use of parallelismMost codes scale to 10s of processors,a
5、 few to 1-2,000 processors,but almost none to 10,000 processorsMathematical TechniquesNew approaches hold great promiseLinear scaling reducing the growth rate in computational cost with increasing molecule sizeScientific OpportunitiesCombustion ScienceReacting chemical flowsAutoignitionMolecular Sci
6、enceChemical reactivity(combustion,catalysis)Heavy-element chemistryMaterials ScienceMaterials designMultiscale materials modelingNanoscienceSelf-assemblySimulation of nano-devicesSCaLeS WorkshopDate:June 23-24,2003Location:Arlington,VirginiaOrganizer:D.Keyes,Columbia UniversityGoal:to assess the ma
7、jor opportunities and challenges facing computational science in areas of strategic importance to the Office of ScienceParticipants:300+scientists and engineers from academia,national laboratories,federal agencies and other institutionsSCaLeS ReportEditorsDavid Keyes,Editor-in-ChiefPhil Colella,LBNL
8、(mathematics);Thom Dunning,UT/ORNL(science);Bill Gropp,ANL(computer science)Topical EditorsChemistry:R.Harrison,ORNL;T.Windus,PNNLCombustion:J.Bell,LBNL;L.Rahn,SNLMaterials Science:F.Gygi,LLNL;M.Stocks,ORNLNanoscience:P.Cummings,Vanderbilt;L-W.Wang,LBNLProcessPreliminary topical reports compiled fro
9、m Workshop notesReports iterated with Workshop participants plus othersSCaLeS Report (contdcontd)Two VolumesVolume 1.Summary and recommendationsAvailable for download:http:/www.pnl.gov/scales/Volume 2.Detailed discussion of scientific opportunities and challengesAvailable early next yearSciDAC:Succe
10、ssful Prototype to Build OnSoftware InfrastructureSCIENTIFICCODESSIMULATIONOPERATINGSYSTEMDATAGRIDSCOLLABORATORIESMATHEMATICSData Analysis&VisualizationScientific DataManagementProblem-solvingEnvironmentsProgrammingEnvironmentsCOMPUTING SYSTEMSSOFTWAREHardwareInfrastructureSCaLeS ReportSCaLeS Report
11、RecommendationsInvestments in Foundations of Computational Modeling and Simulation#1.Computational Science#5.Basic Theory and Mathematical Algorithms#6.Recruit Computational ScientistsInvestments in Hardware and Software Infrastructure#2.Multidisciplinary Teams#4.Computing Systems and Scientific App
12、lications Software#3.Capability and Capacity Computing#8.New Computer Architectures for Scientific ComputingInvestments in Networking and Collaboration Technologies#7.Network Infrastructure and Software to Support Distributed Computing and Data Resources and Scientific TeamsSCaLeS ReportSCaLeS Repor
13、tRecommendations:Foundations Recommendation#1Major new investments in computational science are needed in all of the mission areas of DOEs Office of Science,so that the United States is the first,or among the first,to capture the new opportunities presented by the continuing advances in computing po
14、wer.Recommendation#5Additional investments in hardware facilities and software infrastructure should be accompanied by sustained collateral investments in algorithm research and theoretical development.Recommendation#6Computational scientists of all types should be proactively recruited with improve
15、d reward structures and opportunities as early as possible in the educational process so that the number of trained computational science professionals is sufficient to meet present and future demands.Investments in Computational ScienceInvestments in Computational ScienceAdvances in Molecular Simul
16、ationsBond energies critical for describing many chemical phenomenaAccuracy of calculated bond energies increased dramatically from 1970-2000 Due to advances inTheoretical methodologyComputational techniquesComputing technologyllll1101001970198019902000Error (kcal/mol)To achieve 1 kcal/mol accuracy:CCSD(T)in 1989cc-Basis Setsin 1989Faster mprocessorsin 1990sSCaLeS ReportSCaLeS ReportRecommendations:InfrastructureRecommendation#2Multidisciplinary teams,with carefully selected leadership,should be
