THE POTENTIAL IMPACT OF HIGH-END CAPABILITY COMPUTING ON FOUR ILLUSTRATIVE FIELDS OF SCIENCE AND ENGINEERING

Committee on the Potential Impact of High-End Computing on Illustrative Fields of Science and Engineering

Division on Engineering and Physical Sciences

Division on Earth and Life Sciences

NATIONAL RESEARCH COUNCIL OF THE NATIONAL ACADEMIES

THE NATIONAL ACADEMIES PRESS

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Committee on the Potential Impact of High-End Computing on Illustrative Fields of Science and Engineering Division on Engineering and Physical Sciences Division on Earth and Life Sciences

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THE NATIONAL ACADEMIES PRESS 500 Fifth Street, N.W. Washington, DC 20001 NOTICE: The project that is the subject of this report was approved by the Governing Board of the National Re- search Council, whose members are drawn from the councils of the National Academy of Sciences, the National Academy of Engineering, and the Institute of Medicine. The members of the committee responsible for the report were chosen for their special competences and with regard for appropriate balance. This study was supported by Contract No. NCO-0610176 between the National Academy of Sciences and the Na- tional Science Foundation. Any opinions, findings, conclusions, or recommendations expressed in this publication are those of the author(s) and do not necessarily reflect the views of the organizations or agencies that provided support for the project. Library of Congress Cataloging-in-Publication Data National Research Council (U.S.). Committee on the Potential Impact of High-End Computing on Illustrative Fields of Science and Engineering The potential impact of high-end capability computing on four illustrative fields of science and engineering / Committee on the Potential Impact of High-End Computing on Illustrative Fields of Science and Engineering, Division on Engineering and Physical Sciences, Division on Earth and Life Sciences. p. cm. Includes bibliographical references. ISBN 978-0-309-12485-0 (pbk.) — ISBN 978-0-309-12486-7 (pdf) 1. High performance computing—United States. 2. Supercomputers—United States. 3. Science—Data processing. 4. Engineering—Data processing. I. National Research Council (U.S.). Division on Engineering and Physical Sciences. II. National Research Council (U.S.). Division on Earth and Life Studies. III. Title. QA76.88.N35 2008 502.85—dc22 2008037012 Additional copies of this report are available from the National Academies Press, 500 Fifth Street, N.W., Lockbox 285, Washington, DC 20055; (800) 624-6242 or (202) 334-3313 (in the Washington metropolitan area); Internet, http://www.nap.edu. Copyright 2008 by the National Academy of Sciences. All rights reserved. Printed in the United States of America

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The National Academy of Sciences is a private, nonprofit, self-perpetuating society of distinguished scholars engaged in scientific and engineering research, dedicated to the furtherance of science and technology and to their use for the general welfare. Upon the authority of the charter granted to it by the Congress in 1863, the Academy has a mandate that requires it to advise the federal government on scientific and technical matters. Dr. Ralph J. Cicerone is president of the National Academy of Sciences. The National Academy of Engineering was established in 1964, under the charter of the National Academy of Sciences, as a parallel organization of outstanding engineers. It is autonomous in its administration and in the selection of its members, sharing with the National Academy of Sciences the responsibility for advising the federal government. The National Academy of Engi- neering also sponsors engineering programs aimed at meeting national needs, encourages education and research, and recognizes the superior achievements of engineers. Dr. Charles M. Vest is president of the National Academy of Engineering. The Institute of Medicine was established in 1970 by the National Academy of Sciences to secure the services of eminent members of appropriate professions in the examination of policy matters pertaining to the health of the public. The Institute acts under the responsibility given to the National Academy of Sciences by its congressional charter to be an adviser to the federal government and, upon its own initiative, to identify issues of medical care, research, and education. Dr. Harvey V. Fineberg is president of the Institute of Medicine. The National Research Council was organized by the National Academy of Sciences in 1916 to associate the broad com- munity of science and technology with the Academy’s purposes of furthering knowledge and advising the federal government. Functioning in accordance with general policies determined by the Academy, the Council has become the principal operating agency of both the National Academy of Sciences and the National Academy of Engineering in providing services to the gov- ernment, the public, and the scientific and engineering communities. The Council is administered jointly by both Academies and the Institute of Medicine. Dr. Ralph J. Cicerone and Dr. Charles M. Vest are chair and vice chair, respectively, of the National Research Council. www.national-academies.org

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COMMITTEE ON THE POTENTIAL IMPACT OF HIGH-END COMPUTING ON ILLUSTRATIVE FIELDS OF SCIENCE AND ENGINEERING JOHN W. LYONS, National Defense University, Chair DAVID ARNETT, University of Arizona ALOK N. CHOUDHARY, Northwestern University PHILLIP COLELLA, Lawrence Berkeley National Laboratory JOEL L. CRACRAFT, American Museum of Natural History JOHN A. DUTTON, Storm Exchange, Inc., and Pennsylvania State University (retired) SCOTT V. EDWARDS, Harvard University DAVID J. ERICKSON III, Oak Ridge National Laboratory TERESA L. HEAD-GORDON, University of California at Berkeley LARS E. HERNQUIST, Harvard-Smithsonian Center for Astrophysics GEORGE E. KELLER II, MATRIC NIPAM H. PATEL, University of California at Berkeley MARY E. REZAC, Kansas State University RONALD B. SMITH, Yale University JAMES M. STONE, Princeton University JOHN C. WOOLEY, University of California at San Diego Staff SCOTT WEIDMAN, Study Director, Division on Engineering and Physical Sciences BARBARA WRIGHT, Administrative Assistant 

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Preface The study that led to this report was called for in the President’s Fiscal Year 2006 Budget. In ac- cordance with that call, the study was commissioned by the National Coordination Office (NCO) for Networking and Information Technology Research and Development (NITRD), which supports the NITRD Subcommittee, which operates under the White House National Science and Technology Council to coordinate federal investments in networking and information technology research and development. NCO efforts were guided by a steering group appointed by the NITRD Subcommittee and input from the White House Office of Science and Technology Policy and the White House Office of Management and Budget. The study was conducted by a committee (see Appendix A) constituted under the National Research Council’s (NRC’s) Division on Engineering and Physical Sciences and its Division on Earth and Life Sciences. This report addresses the following charge: The study will develop a better understanding of the potential scientific and technological impact of high- end capability computing in four illustrative fields of S&E of interest to the federal government. More specifically, the study will (a) Review the important scientific questions and technological problems identified for those fields in other sources (e.g., decadal surveys); (b) Identify the subset of those important questions and problems for which an extraordinary advance- ment in understanding is difficult or impossible without high-end capability computing; (c) Identify some of the likely impacts of making progress on as many of the scientific questions and technological problems identified in (b) as possible and the contribution that high-end capability computing can make to this progress; (d) Discuss some of the most significant ramifications of postponing this use of high-end capability computing in order to capitalize on the decreasing cost of computing over time; (e) Identify the numerical and algorithmic characteristics of the high-end capability computing require- ments needed to address the scientific questions and technological problems identified in (b); and ii

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iii PREFACE (f) Categorize the numerical and algorithmic characteristics, specifically noting those categories that cut across disciplines. This task shall be done in a way that can later be used to inform design and procurements of high-end capability systems. This list of tasks is not in priority order. Tasks (a), (b), (e), and (f) are considered to be the most important and essential for the study’s success. When the NCO asked the NRC to undertake this study, it requested that the committee consider, for specificity, the potential impacts of high-end capability computing (HECC) on four illustrative fields chosen from the following broad areas of science and engineering that are of importance to the federal government: physics and/or astronomy, the geosciences, chemistry and/or chemical engineering, and the biological sciences and/or biomedical engineering. NRC staff from the Division on Engineering and Physical Sciences and the Division on Earth and Life Sciences developed the following criteria for selecting illustrative fields from within those broad areas: • Each field selected for study should have relatively well-defined goals, and the goals should be documented in consensus reports so that the current study need not identify the major research challenges from scratch. • The fields selected should be broad enough to be of widespread interest yet limited enough to be fairly represented through the study’s process, which is outlined below. • Collectively, the four fields selected should span the most important areas of interest to the NITRD community: the geosciences, defense, health, space, energy, commerce, and basic research. • The four fields selected should illustrate a range of comfort, usage, and acceptance of HECC approaches to investigation. By meeting these four criteria, it was felt that the fields selected would adequately illustrate the range of science and engineering research topics that the NITRD program encompasses and most likely raise a broad set of HECC-related issues that the NITRD program addresses. The committee did not believe it was necessary, or even desirable, to exhaustively survey the entire community supported by NITRD’s HECC programs, nor was that tactic called for in the charge. Based on these criteria, NRC staff held a number of discussions with experts in physics, astronomy, the geosciences, chemistry, chemical engineering, and biology and with representatives of the NITRD community. An attempt was made to include at least one field that is not obviously dependent on HECC. As a result, it was decided to focus the study on the following four illustrative fields of science and engineering: • Astrophysics, • The atmospheric sciences, • Evolutionary biology, and • Chemical separations. While this study does identify the potential impact of HECC in these four fields, and thus implic- itly points out some funding opportunities, that is not its real goal, and this study is no substitute for competitive review of specific proposals. Rather, the study is meant to define the sort of examination that any field or federal agency could undertake in order to analyze the HECC infrastructure it needs to support progress against its research goals, within the context of other means of attacking those goals.

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ix PREFACE In the course of such an examination, a field or agency will methodically evaluate its ability to take advantage of HECC infrastructure and in so doing will identify the components of the infrastructure that are needed to enable progress. By defining the self-examination, the study also implies a vision for the environment that will best profit from HECC investments, and it provides guidance for federal policy makers who must weigh competing requests for those funds. The committee met four times in the course of its study; agendas are included in Appendix B. Of special note was the second meeting, which included four small workshops in parallel (one for each of the four fields) to obtain community input on Tasks (a)-(e) of the study’s charge. The list of participants in those workshops is also in Appendix B. The goal of these information-gathering workshops was not to canvass broadly—the study was not meant to identify de novo the leading questions in the four fields and relied on other sources—but to have a focused discussion with a small number of leaders in each field plus federal scientists and engineers. The workshops discussed whether a draft list of major research challenges adapted from other sources would be adequate for the purposes of this study; identified which of those challenges are critically de- pendent on HECC, and in what way(s); evaluated the abilities of the four fields to capitalize on HECC for addressing those challenges; and identified critical gaps in each field’s capabilities for realizing the opportunities presented by HECC. The results of these discussions are captured in Chapters 2-5. The committee’s third and fourth meetings focused on crosscutting elements of the charge, primarily Task (f). Those discussions led to Chapter 6, which presents and analyzes the HECC capabilities and needs for the four fields, and Chapter 7, which essentially provides a decision process for fields, agen- cies, and federal policy makers to use in assessing the potential value of HECC investments.

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Acknowledgments This report has been reviewed in draft form by individuals chosen for their diverse perspectives and technical expertise, in accordance with procedures approved by the National Research Council’s Report Review Committee. The purpose of this independent review is to provide candid and critical comments that will assist the institution in making its published report as sound as possible and to ensure that the report meets institutional standards for objectivity, evidence, and responsiveness to the study charge. The review comments and draft manuscript remain confidential to protect the integrity of the deliberative process. We wish to thank the following individuals for their review of this report: THOM H. DUNNING, University of Illinois at Urbana-Champaign, JOSEPH FELSENSTEIN, University of Washington, JAMES HACK, Oak Ridge National Laboratory, DAVID M. HILLIS, University of Texas-Austin, JOHN P. HUCHRA, Harvard-Smithsonian Center for Astrophysics, ROBERT F. LUCAS, University of Southern California, CHRISTOPHER McKEE, University of California at Berkeley, DANIEL A. REED, Microsoft Corporation, RICHARD B. ROOD, University of Michigan, and JEFFREY SIIROLA, Eastman Chemical Company. Although the reviewers listed above have provided many constructive comments and suggestions, they were not asked to endorse the conclusions or recommendations nor did they see the final draft of the report before its release. The review of this report was overseen by Margaret H. Wright of New York University. Appointed by the National Research Council, she was responsible for making certain that an independent examination of this report was carried out in accordance with institutional procedures and that all review comments were carefully considered. Responsibility for the final content of this report rests entirely with the authoring committee and the institution. xi

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xii ACKNOWLEDGMENTS The committee also acknowledges the valuable contribution of the following individuals, who pro- vided input at the meetings on which this report is based: TOM ABEL, Stanford University, ARDEN BEMENT, National Science Foundation (NSF), JOAN BRENNECKE, University of Notre Dame, ANTONIO J. BUSALACCHI, University of Maryland, ANNE CHAKA, National Institute of Standards and Technology, DANIEL DRELL, Department of Energy, SEAN EDDY, Howard Hughes Medical Institute, SERGEY GAVRILETS, University of Tennessee, Knoxville, BRIAN GROSS, NOAA Geophysical Fluid Dynamics Laboratory, JAMES HACK, Oak Ridge National Laboratory, SALLY HOWE, National Coordination Office for Networking and Information Technology Research and Development JOEL KINGSOLVER, University of North Carolina, JOHN MARBURGER, Office of Science and Technology Policy, CHRISTOPHER McKEE, University of California at Berkeley, EVE OSTRIKER, University of Maryland, JOEL PARRIOTT, Office of Management and Budget, DANIEL ROKHSAR, Lawrence Berkeley National Laboratory, ED SEIDEL, Louisiana State University, NIGEL SHARP, NSF, JEFFREY SIIROLA, Eastman Chemical Company, RICK STEVENS, Argonne National Laboratory, GEORGE STRAWN, NSF, ALEX SZALAY, Johns Hopkins University, SIMON SZYKMAN, National Coordination Office for Networking and Information Technology Research and Development CHAOWEI YANG, NASA Applied Sciences Program, and MANFRED ZORN, NSF. The committee is also grateful for the contributions of James McGee and Ann Reid of the National Academies staff, who assisted in the early stages of this study.

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Contents SUMMARY 1 1 PROBLEM DEFINITION AND HISTORY 9 Introduction, 9 History of High-End Computing, 11 Current State of High-End Capability Computing, 13 2 THE POTENTIAL IMPACT OF HECC IN ASTROPHYSICS 15 Introduction, 15 Major Challenges in Astrophysics, 17 Major Challenges That Require HECC, 18 Methods and Algorithms in Astrophysics, 30 HECC for Data Analysis, 32 Realizing the Potential Impact of HECC on Astrophysics, 33 References, 35 3 THE POTENTIAL IMPACT OF HECC IN THE ATMOSPHERIC SCIENCES 37 Introduction, 37 Major Challenges in the Atmospheric Sciences, 39 Computational Challenges in the Atmospheric Sciences, 46 The Need for HECC Resources to Advance the Atmospheric Sciences, 57 Conclusion: Earth in a Computer, 60 References, 60 4 THE POTENTIAL IMPACT OF HECC IN EVOLUTIONARY BIOLOGY 63 Introduction, 63 Major Challenges of Evolutionary Biology, 64 xiii

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xi CONTENTS Major Challenges in Evolutionary Biology That Require HECC, 79 References, 85 5 THE POTENTIAL IMPACT OF HECC IN CHEMICAL SEPARATIONS 89 Introduction, 89 Major Challenges Facing Chemical Separations, 92 Potential Impacts of HECC for Chemical Separations, 96 Current Frontiers of HECC for Chemical Separations, 99 Other Issues That Limit the Value of HECC to Chemical Separations, 103 References, 103 6 NUMERICAL AND ALGORITHMIC CHARACTERISTICS OF HECC 105 THAT WILL BE REQUIRED BY THE SELECTED FIELDS Numerical and Algorithmic Characteristics of HECC for Astrophysics, 105 Numerical and Algorithmic Characteristics of HECC for the Atmospheric Sciences, 108 Numerical and Algorithmic Characteristics of HECC for Evolutionary Biology, 110 Numerical and Algorithmic Characteristics of HECC for Chemical Separations, 112 Categorization of Numerical and Algorithmic Characteristics of HECC Needed in the Four Selected Fields, 114 Crosscutting Challenges from Massive Amounts of Data, 116 Crosscutting Challenges Related to Education and Training, 118 7 CONCLUSIONS 121 Supporting High-End Computational Research, 121 The Need for Continuing Investment in HECC, 123 Classes of Numerical and Algorithmic Challenges, 125 Human Resources, 125 Lessons Learned for Fields That Might Perform Similar Studies, 126 APPENDIXES A Biographical Sketches of Committee Members 129 B Agendas of Committee Meetings 133 C Glossary 141

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