The Potential Impact of High-End Capability Computing on Four Illustrative Fields of Science and Engineering (2008)

Below is the uncorrected machine-read text of this chapter, intended to provide our own search engines and external engines with highly rich, chapter-representative searchable text of each book. Because it is UNCORRECTED material, please consider the following text as a useful but insufficient proxy for the authoritative book pages.

Appendix B Agendas of Committee Meetings MEETING 1 WASHINGTON, D.C. SEPTEMBER 29-30, 2006 Friday, September 29 Closed Session 8:00-9:30 a.m. Open Session 9:30 Purpose of the study and how it will be used John H. Marburger III, director of the White House Office of Science and Technology Policy (OSTP) 10:00 Need for the study, as seen by the White House Office of Management and Budget (OMB) Joel Parriott, OMB   10:30 Break   10:45 Overview of the federal Networking and Information Technology Research and Develop- ment (NITRD) program and its National Coordination Office (NCO) Simon Szykman, NCO/NITRD director   133 

134 THE POTENTIAL IMPACT OF HIGH-END CAPABILITY COMPUTING 11:15 Discussion of study tasks and scope George Strawn, NSF chief information officer and chair of NITRD steering group for the study (presenter) Sally Howe, NCO/NITRD associate director 12:15 p.m. Working lunch 1:00 Initial thoughts from the computational science and engineering subgroup of the committee (Choudhary, Colella, Head-Gordon, Wooley) on the context, scope, and goals of the study. Discussion leader: Phil Colella, Lawrence Berkeley National Laboratory 1:45 Plenary discussion of the charge, definitions, scope, plan of work, audience(s), and desired outcomes of the study and desired outcomes of the study 2:45 Break 3:00 Overview of the important scientific and technological problems in astrophysics Christopher McKee, University of California at Berkeley (by speakerphone) 4:00 NSF perspectives on the study Arden Bement, NSF director Note: NSF’s perspective is included as an example of an agency that relies on high-end computing. This does not imply that the study will focus preferentially on NSF interests. 4:30 Open discussion of the role of high-end computing in science and engineering 5:15 Reception (guests invited) 6:15 Adjourn Saturday, September 30 Closed Session 8:00 a.m. to 3:00 p.m. 

APPENDIX B 135 MEETING 2 WASHINGTON, D.C. DECEMBER 14-15, 2006 Thursday, December 14 Open Session 8:00 a.m. Working breakfast (entire committee and all guests) 8:30 Discuss the study charge and the goals of the parallel workshops (Lyons) 8:55 Break into four concurrent workshops (check room assignments). The workshops will follow the agendas below from 9:00 a.m. until 4:30 p.m., when a plenary sesion will take place. Four Concurrent Workshops: Astrophysics, the Atmospheric Sciences, Chemical Separations, and Evolutionary Biology Define the Science/Engineering Requirements 9:00 Presentation(s) or discussion to identify the major research questions for the field (inde- pendent of the role computing may or may not play) 10:15 Break 10:30 Reach consensus on the list of major research questions that should be considered by the study and identify any documents (e.g., consensus reports) that support inclusion of items on the list. 11:00 For which of these major research questions would high-end modeling, simulation, and analysis play an irreplaceable role? List this subset of research challenges, which will be referred to as “computation-dependent challenges.” Describe what could be accomplished with high-end computing and what kind(s) of infrastructure is (are) needed. Could other techniques (e.g., experiments, observation, more traditional theory) serve as a substitute? If this high-end capability is not proactively developed, what would be lost? 12:15 p.m. Working lunch in breakout rooms 

136 THE POTENTIAL IMPACT OF HIGH-END CAPABILITY COMPUTING Examine Current Capabilities for High-End Computational Approaches to the Computation- Dependent Challenges 1:00 Evaluate the current status of high-end modeling, simulation, and analysis for the ­computation- dependent challenges. Consider the state of the mathematical models, algorithms, and soft- ware. Comment on the past track record of computational approaches to these challenges. For each of these computation-dependent challenges, consider the following questions: • Are there strong experimental programs to inform a computational approach, so that hypotheses are testable and investigators can agree on the knowledge gaps? • Are there large experimental data repositories? • Is there funding for research programs that combine theory and experiment, conferences and publications that bring them together, and other evidence of a healthy interplay? • Does knowledge about the particular challenge extend well beyond classification/­ organization and proceed toward well-defined computational models? • Is the relevant community poised to investigate the particular challenge through high-end computing? For example, is the infrastructure (hardware, community software, support) available and used? • Is there a demand for computational scientists in the field from which this particu- lar challenge arises? For example, would computation-intensive graduate students be employable? 2:15 Identify possible barriers to successfully addressing these computation-dependent chal- lenges, considering the adequacy of models, algorithms, software, and computer resources. Cluster these barriers into those that are of near-term concern and those that are longer-term challenges. 2:45 Break Examine New Capabilities for High-End Computational Approaches to the Computation- Dependent Challenges 3:00 What new technologies (broadly defined) could be applied to overcome the barriers identi- fied at the end of the last session? 3:45 What would be the effort required, the risk, and the time horizon for successful application of these new technologies? Astrophysics Workshop Participants Committee members Dave Arnett, University of Arizona Alok Choudhary, Northwestern University Jim Stone, Princeton University 

APPENDIX B 137 Guests Tom Abel, Stanford University Eve Ostriker, University of Maryland (afternoon only) Ed Seidel, Louisiana State University Nigel Sharp, NSF Alex Szalay, Johns Hopkins University Staff Jim McGee, National Research Council Atmospheric Sciences Workshop Participants Committee members Phil Colella, Lawrence Berkeley National Laboratory John Dutton, Pennsylvania State University Ron Smith, Yale University Guests Antonio J. Busalacchi, University of Maryland Brian Gross, NOAA Geophysical Fluid Dynamics Laboratory James Hack, NCAR Chaowei (Phil) Yang, NASA Applied Sciences Program Staff Neal Glassman, National Research Council Chemical Separations Workshop Participants Committee members George Keller, Mid-Atlantic Technology, Research and Innovation Center (MATRIC) John Lyons, Army Research Laboratory (retired) Mary Rezac, Kansas State University Guests Joan Brennecke, University of Notre Dame Anne Chaka, NIST Thom Dunning, University of Illinois at Urbana-Champaign Jeff Siirola, Eastman Chemical Staff Scott Weidman, National Research Council Dr. Lyons will spend time in each of the workshops. 

138 THE POTENTIAL IMPACT OF HIGH-END CAPABILITY COMPUTING Evolutionary Biology Workshop Participants Committee members Joel Cracraft, American Museum of Natural History Scott Edwards, Harvard University Nipam Patel, University of California at Berkeley John Wooley, University of California at San Diego Guests Daniel Drell, Department of Energy Sean Eddy, Howard Hughes Medical Institute Sergey Gavrilets, University of Tennessee, Knoxville Matthew Kane, NSF Joel Kingsolver, University of North Carolina Daniel Rokhsar, Lawrence Berkeley National Laboratory Rick Stevens, Argonne National Laboratory Manfred Zorn, NSF Staff Ann Reid, National Research Council Plenary Session: All Committee Members and Guests Reconvene 4:30 Brief reports from each workshop. What has been learned? How will the study use these results? 5:10 Adjourn for day Closed Session 7:00 Committee working dinner Friday, December 15 Open Session 8:00 a.m. Working breakfast 8:30 Report from the astrophysics workshop 9:15 Report from the atmospheric sciences workshop 10:00 Break 10:15 Report from the chemical separations workshop 11:00 Report from the evolutionary biology workshop 

APPENDIX B 139 Closed Session 11:45 a.m. to 3:00 p.m. MEETING 3 IRVINE, CALIFORNIA MARCH 8-9, 2007 Thursday, March 8 Closed Session 5:30 p.m. Committee working dinner to 8:30 p.m. Friday, March 9 Open Session 8:00 a.m. Working breakfast 8:30 Discussion of each of the disciplinary chapters 10:30 Break Closed Session 10:45 a.m. Discussion of drafts to 5:30 p.m. MEETING 4 WASHINGTON, D.C. MAY 7-8, 2007 Closed Session