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Highlights and Impacts of ASCR's Programs ASCR@40 Highlights and Impacts of ASCR’s Programs A report compiled by the ASCAC Subcommittee on the 40-year history of ASCR for the U.S. Department of Energy’s Office of Advanced Scientific Computing Research 2020 Cover image: This snapshot of a thermonuclear supernova simulation with asymmetric ignition in a white dwarf was created by the Supernova Science Center which was part of SciDAC-1. Led by Michael Zingale of Stony Brook, the project wanted to see whether the ash bubble (in purple) would sweep around the star and collide with enough force to compress fuel in the area to trigger a spontaneous detonation. The 3D results disfavored that possibility. At the time, the issue of how the white dwarf ignites was one of the most debated issues in Type Ia supernova modeling. 11/2020 ASCR@40: Highlights and Impacts of ASCR’s Programs A report compiled by the ASCAC Subcommittee on the 40-year history of ASCR for the U.S. Department of Energy’s Office of Advanced Scientific Computing Research Chairs: Bruce Hendrickson, Paul Messina Committee members and authors: Buddy Bland, Jackie Chen, Phil Colella, Eli Dart, Jack Dongarra, Thom Dunning, Ian Foster, Richard Gerber, Rachel Harken, Wendy Huntoon, Bill Johnston, John Sarrao, Jeff Vetter Editors: Jon Bashor, Tiffani Conner 11/2020 CONTENTS 1.0 INTRODUCTION .................................................................................................................................................. 1 Document Overview .............................................................................................................................................................. 3 2.1 THE THIRD PILLAR OF SCIENCE: DELIVERING ON THE PROMISE OF COMPUTATIONAL SCIENCE ............................................................................................................................................................... 6 Background ............................................................................................................................................................. 7 Infrastructure for Computational Science & Engineering .................................................................................................8 Computational Resources .....................................................................................................................................................8 Advances in Applied Mathematics .......................................................................................................................................9 Advances in Computer Science ........................................................................................................................................... 11 High Performance Computing Initiatives and Programs .................................................................................................. 11 2.2 APPLIED MATHEMATICS: LAYING THE FOUNDATION .......................................................................17 Differential Equations .......................................................................................................................................................... 18 Partial Differential Equations .............................................................................................................................................. 18 Solvers ...................................................................................................................................................................................23 Optimization ........................................................................................................................................................................ 26 2.3 COMPUTER SCIENCE: UNLEASHING SCALE AND SPEED ...............................................................29 Massively Parallel Processing Computing ..........................................................................................................................29 Large-scale Data Analysis and Visualization ......................................................................................................................32 Deciding Who to Trust in a World of Strangers ................................................................................................................35 DOE Science Grid, ANL, LBNL, ORNL, PNNL ............................................................................................................38 Laying the Foundations for Scientific AI ...........................................................................................................................39 2.4 COMPUTER ARCHITECTURE ..................................................................................................................... 40 Context ................................................................................................................................................................................ 40 Paradigm Shifts ................................................................................................................................................................... 40 Computer Architecture Testbeds ........................................................................................................................................41 Government and Industry Partnerships .............................................................................................................................43 2.5 ASCR COMPUTING AND NETWORKING FACILITIES IN SEVENTH DECADE OF DRIVING SCIENTIFIC DISCOVERY ...............................................................................................................................45 Early History .........................................................................................................................................................................46 Bringing Computation to Open Science ...........................................................................................................................47 Working in Parallel ...............................................................................................................................................................47 Big Changes in the 1990s ................................................................................................................................................... 48 ASCR Cements DOE’s Role in HPC .............................................................................................................................. 50 Performance Modeling ....................................................................................................................................................... 53 I 11/2020 Getting Big Science out of Big Data ................................................................................................................................. 54 Networking at the Speed of Science: The Energy Sciences Network ........................................................................... 56 The First DOE Science-Oriented Network ......................................................................................................................57 Saving the Internet .............................................................................................................................................................. 58 Pushing Networking Technology ....................................................................................................................................... 58 Evolving to 400 Gbps Networks ....................................................................................................................................... 59 Services for Advanced Networking Supporting Data-Intensive Science ...................................................................... 59 perfSONAR Performance Monitoring Software ............................................................................................................60 ESnet’s Sixth-generation Network built on SDN Expertise ........................................................................................... 61 ASCR’s Supercomputing Landscape ................................................................................................................................. 61 Conclusion ............................................................................................................................................................................ 61 3.0 ASCR INVESTMENTS HELP DRIVE INDUSTRIAL DISCOVERY AND ECONOMIC COMPETITIVENESS ........................................................................................................................................64 Software Libraries Boost Circulation of ASCR Expertise ...............................................................................................64 ASCR Computing Facilities Help Drive Industrial Innovation ........................................................................................65 Helping Small Businesses Innovate ....................................................................................................................................70 4.0 ASCR’S IMPACT ON WORKFORCE DEVELOPMENT AND EDUCATION ..................................... 75 Educational Activities .......................................................................................................................................................... 75 The DOE Computational Science Graduate Fellowship
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