SciDAC 2010
Special Thanks to Our Corporate Sponsors:
The ChattanooganFloor Plan
July 11-15
Associate Director for OASCR/SciDAC Program DirectorMichael Strayer, DOE
SciDAC 2010 Conference ChairThomas Zacharia, Oak Ridge National Laboratory
Program Committee
Accelerators
Applied Math
Astrophysics
Biology
Conference Chair
Chemistry
Climate
Combustion
Computer Science
Data and Data Management
Exascale Simulation
Facilities
Fusion Sciences
Geosciences
HPC Performance
Industry
Lattice QCD
Materials & Nanoscience
Nuclear Energy
Outreach and Tutorials
Posters
Program Committee Liaison
SciDAC Breakthrough Reports
Vendor Sessions
Visualization
Panagiotis Spentzouris, FNAL
Lori Diachin, LLNL / Petr Plechac, UTK/ORNL JICS
John Blondin, NCSU
Jeremy Smith, UTK/ORNL
Thomas Zacharia, ORNL
Jeff Nichols, ORNL
Phil Jones, LANL
Jackie Chen, SNL
Kathy Yelick, LBNL / Bill Gropp, U. Illinois
Rob Ross, ANL / Terence Critchlow, PNNL
Thomas Zacharia, ORNL
Patricia Kovatch, UTK/ORNL JICS
Stephane Ethier, PPPL
Peter Lichtner, LANL
Jack Dongarra, UTK
Suzy Tichenor, ORNL
Paul Mackenzie, FNAL
Thomas Schulthess, ETF
John Turner, ORNL
Rusty Lusk, ANL / David Skinner, Andrew Uselton, LBNL
Jeff Kuehn, ORNL
Debbie McCoy, ORNL
Tony Mezzacappa, ORNL
Buddy Bland, ORNL
Sean Ahern, ORNL / Ken Joy, U.C. Davis
SciDAC 2010
AgendaSunday, July 11, 2010Conference RegistrationBallroom Lobby
Poster Session — Chair: Jeff KuehnWalker Room
6:00 p.m.
6:00 - 9:00 p.m.
Conference check-in open• Participants obtain conference materials and sign up for birds-of-a-feather
discussion sessions
• Speakers to finalize and submit electronic versions of their presentations
• Session chairs to conduct briefing session with speakers
• Project discussion opportunities for SciDAC collaborators
Computational Sciences Graduate Fellows (CSGF) poster session
July 11-15
Monday, July 12, 2010Conference RegistrationBallroom Lobby
Opening Session — Conference Chair: Thomas ZachariaBallroom
Exascale Simulation for Energy Applications Technical Session —Chair: Thomas Zacharia
7:30 - 8:30 a.m.
9:00 - 9:45 a.m.
11:45 - 12:45 p.m.
9:45 - 10:15 a.m.
8:30 - 9:00 a.m.
10:15 - 10:45 a.m.
10:45 - 11:15 a.m.
11:15 - 11:45 noon
WORKING CONTINENTAL BREAKFAST• Project discussion opportunities for SciDAC collaborators
• Session chairs to finalize introductions
• Boardroom and birds-of-a-feather session sign-ups
BREAK - Discussions continue, refreshments servedBallroom foyers
Introduction
Keynote
Exascale Simulation
Exascale Simulation
Exascale Simulation
Michael StrayerDOE SciDAC Director
UndersecretarySteven Koonin
Alvin Trivelpiece
Andy WhiteLANL
Rick StevensANL
Doug KotheORNL
SciDAC Update
Computational Challenges in Science, Energy, and National Security
WORKING LUNCH: Birds-of-a-feather roundtable discussionsBroad Street
CASL: The Consortium for Advanced Simulation of Light Water Reactors – A DOE Energy Innovation Hub
Observations on Justifying the Case for Exascale Computing
A DOE Laboratory Plan for Providing Exascale Applications and Technologies for Critical DOE Mission Needs
Materials Technical Session — Chair: Thomas SchulthessBallroom
2:30 - 3:00 p.m.
12:45 - 1:20 p.m.
1:20 - 1:55 p.m.
1:55 - 2:30 p.m.
BREAK: Discussions continue, refreshments served, Ballroom foyers
Guilia GalliU.C. Davis
Anubhav JainMIT
Thomas MaierORNL
Materials
Materials
Materials
Materials for Energy: Can High Performance Computations Make a Difference?
The Materials Genome Project: Materials Design with High-Throughput ab-initio Computing
Advancing our Understanding of High-Temperature Superconductors through Extreme Scale Computing
SciDAC 2010
DUAL TRACK
Vendor Session — Chair: Buddy BlandBallroom
Poster Session — Chair: Jeff KuehnWalker Room
3:00 -3:45 p.m.
3:00 -3:45 p.m.
HPCPerformance
IndustryJohn Mellor-CrummeyRice U.
A Slice of CScADS
HPCPerformance
Industry
HPCPerformance
Industry
3:45 -4:15 p.m.
3:45 -4:15 p.m.
4:15 -4:45 p.m.
4:15 -4:45 p.m.
6:15 - 9:00 p.m.
5:15 - 5:45 p.m.
5:45 - 6:15 p.m.
SciDAC projects
Vendor Exascale Technology Trends and Resulting End-User Challenges
Exascale AnalyticsVendor
Pat WorleyORNL
Performance Portability and Optimization for
Strong Scaling: Examples from the Community
Climate System Model
Michael HendersonBMI Corporation
The Impact of the XT5 Jaguar Super
Computer on Large Truck Aerodynamic Design
Allan SnavelySDSC
Towards Integrated Power-Balanced
Computing
Steven SawyerBoeing Commercial
AirplanesRegarding the Necessary
Developments for Applying Large-
Scale Computing to Commercial Aviation
Kelly L. AndersonProcter & Gamble
Cleaning up with HPC: Multiscale Simulations of Surface Active Molecules
Ballroom Amphitheater
HPC Performance Technical Session — Chair: Jack Dongarra
Industry Technical Session —Chair: Suzy Tichenor
Alan GaraIBM
Eng Lim GohSGI
4:45 - 5:15 p.m. BREAK: Discussions continue, refreshments served, Ballroom foyers
July 11-15
Tuesday, July 13, 2010Conference RegistrationBallroom Lobby
SciDAC Breakthroughs Technical Session — Chair: Tony MezzacappaBallroom
Applied Math Technical Session — Chair: Petr Plechac / Lori DiachinBallroom
7:30 - 8:30 a.m.
10:00 - 10:30 a.m.
12:15 - 1:15 p.m.
9:00 - 9:30 a.m.
11:15 - 11:45 a.m.
9:30 - 10:00 a.m.
11:45 - 12:15 a.m.
8:30 - 9:00 a.m.
10:30 - 11:15 a.m.
1:15 - 2:00 p.m.
WORKING CONTINENTAL BREAKFAST• Project discussion opportunities for SciDAC collaborators
• Session Chairs to finalize introductions
• Boardroom and birds-of-a-feather session sign-ups
BREAK - Discussions continue, refreshments served, Ballroom foyers
WORKING LUNCH: Birds-of-a-feather roundtable discussions, Broad Street
Breakthroughs
Applied Math
Chemistry
Breakthroughs
Applied Math
Breakthroughs
Applied Math
Joe CarlsonLANL
Ken JansenRPI
Robert Harrison ORNL/UTK
Jerry BernholcNCSU
George FannORNL
Eric SternFNAL
Milo DorrLLNL
Large-Scale Simulations of Nuclear Dynamics
Adaptive Computational Fluid Dynamics: Petascale and Beyond(K.E. Jansen, O. Sahni, A. Ovcharenko, M.S. Shephard, M. Zhou)
Life in the Fast Lane: Scientific Software in the Exascale Era
Numerical Simulation of Phase Space Advection in Gyrokinetic Models of Fusion Plasmas(M.R. Dorr, R.H. Cohen, P. Colella, J. A. F. Hittinger, D.F. Martin)
The Math Behind MADNESS(G. Beylkin, G. Fann, R. Harrison, J. Hill, J. Jia, M. Mohlenkamp, M. Ou, F. Perez and D. Galindo)
Hybrid Quantum Simulations of Biomolecules: The Role of Copper in Neurodegenerative Diseases(J. Bernholc, M. Hodak, W. Lu, F. Rose)
Fully 3D Multiple Beam Dynamics Processes Simulation for the Fermilab Tevatron(E. Stern, J. Amundson, P. Spentzouris, A. Valishev)
Chemistry Technical Session — Chair: Jeff NicholsBallroom
SciDAC 2010
DUAL TRACK
Vendor Session — Chair: Buddy BlandBallroom
3:30 -4:15 p.m.
3:30 -4:15 p.m.
Computer Science
FusionEnergy
Jeff HollingsworthU. Maryland
Recent Results in Auto-Tuning and Performance
Tools
Computer Science
FusionEnergy
Computer Science
FusionEnergy
4:15 -4:45 p.m.
4:15 -4:45 p.m.
4:45 -5:15 p.m.
4:45 -5:15 p.m.
5:45 - 6:15 p.m.
6:15 - 6:45 p.m.
Vendor
Throughput Computing: To ExaScale and Beyond
OpenCL Acceleration for HPC
Vendor
Richard VuducGeorgia Tech
On the Limits and Opportunities of GPU
Acceleration
Linda SugiyamaMIT
Edge Instabilities and Magnetic Tangles - A
New Picture of Fusion Plasmas
Rajeev ThakurANL
MPI at Exascale: What will scale and what needs to
change?
Weixing WangPPPL
Non-Diffusive Momentum Transport and Intrinsic Rotation
Michael BarnesU. Oxford
Direct Multi-Scale Coupling of a Plasma
Transport Code to Gyrokinetic
Turbulence Codes, with Comparison to Fusion
Experiments(M. Barnes, W. Dorland,
T. Görler, G.W. Hammett, F. Jenko)
Ballroom Amphitheater
Computer Science Technical Session —Chair: Bill Gropp / Kathy Yelick
Fusion Energy Technical Session —Chair: Stephane Ethier
William C. BrantleyAMD
Bill DallyNVIDIA
3:00 - 3:30 p.m.
2:00 - 2:30 p.m.
2:30 - 3:00 p.m.
BREAK: Discussions continue, refreshments served, Ballroom foyers
Chemistry
Chemistry
Mark GordonIowa State
Clare McCabeVanderbilt
Toward Accurate Ab Initio Calculations on Complex Molecular Processes(Y. Kholod, M. Lamm, T. Windus)
Developing Coarse-Grained Models for the Molecular Simulation of the Self Assembly of Skin Lipids(K.R. Hadley, C. McCabe)
5:15 - 5:45 p.m. BREAK: Discussions continue, refreshments served, Ballroom foyers
July 11-15
Wednesday, July 14, 2010ConferenceBallroom lobby
Climate Technical Session — Chair: Phil JonesBallroom
7:30 - 8:30 a.m.
8:30 - 9:15 a.m.
WORKING CONTINENTAL BREAKFAST• Project discussion opportunities for SciDAC collaborators
• Session chairs to finalize introductions
• Boardroom and birds-of-a-feather session sign-ups
ISICLES: Ice Sheet Initiative for Climate Extremes
Esmond NgLBNL
Poster Session — Chair: Jeff KuehnWalker Room
6:45 - 9:00 p.m. SciDAC projects
Climate
9:15 - 9:45 a.m.
9:45 - 10:15 a.m.
Using Single-Forcing Factor Experiments to Explore Climate-Biogeochemistry Feedbacks in CESM1 (P. Thornton, K. Lindsay, M. Branstetter, the CCSM Biogeochemistry Working Group)
Peter ThorntonORNL
Todd RinglerLANL
DUAL TRACK
10:30 -11:15 a.m.
10:30 -11:15 a.m.
Combustion LatticeQCD
Bob MoserUT Austin
Two Opportunities in Extreme Computing:
Turbulence Simulation andUncertainty Quantification
Climate
Climate
Paul MackenzieFINAL
Lattice QCD and the Standard Model in the
Exascale Era
Ballroom Amphitheater
Combustion Technical Session —Chair: Jackie Chen
Lattice QCD Technical Session — Chair: Richard Brower
Climate Model for Prediction Across Scales: A Multi-Resolution Approach to Climate Modeling(T. Ringler, B. Skamarock, M. Gunzburger)
10:15 - 10:30 a.m. BREAK: Discussions continue, refreshments served, Ballroom foyers
SciDAC 2010
Astrophysics Visualization2:15 -2:45 p.m.
2:15 -2:45 p.m.
John OwensU.C. Davis
What’s New with the GPU? GPUs for Scientific
Computing and Visualization
2:45 -3:15 p.m. BREAK: Discussions continued, refreshments served, Ballroom foyers
Alan CalderStony Brook UniversityEvaluating Systematic
Dependencies of Type Ia Supernovae(A.P. Jackson, B.K. Krueger,
D.M. Townsley, E.F. Brown, F.X. Timmes,
D.A. Chamulak)
1:00 -1:45 p.m.
1:00 -1:45 p.m.
Astrophysics VisualizationAlex SzalayJohn Hopkins University
Amdahl’s Laws and Extreme Data Intensive
Computing
Astrophysics Visualization
Combustion LatticeQCD
1:45 -2:15 p.m.
1:45 -2:15 p.m.
11:45 -12:15 p.m.
11:45 -12:15 p.m.
Christian CardallORNL/UT
Towards Exascale Supernova Simulations
with GenASiS(C.Y. Cardall, E. Endeve,
R.D. Budiardja, P. Marronetti,
A. Mezzacappa)
Valerio PascucciU. Utah
Topology Rich Visualization for
Interactive Feature Definition and
Exploration (V. Pascucci,A. Gyulassy)
Peter LindstromLLNL
Challenges of Multiplicity in Extreme-
Scale Visualization
Peter PetreczkyBNL
Properties of Hot Strongly Interacting
Matter from Large Scale Numerical Simulations
Systems
Astrophysics Technical Session —Chair: John Blondin
Visualization Technical Session —Chair: Sean Ahern, Co-Chair: Ken Joy
12:15 -1:00 p.m.
WORKING LUNCH: Birds-of-a-feather roundtable discussions, Broad Street
Ray GroutNREL
High Fidelity Simulations Towards Understanding Combustion of Evolving
Fuels(R.W. Grout, C.S. Yoo,
E.S. Richardson, S. Hammond, J.H. Chen)
Combustion LatticeQCD
11:15 -11:45 a.m.
11:15 -11:45 p.m.
Diego A. DonzisTexas A&M U.
Toward Petascale Simulations of Turbulence
and Turbulent Mixing: Recent Results and Future
Opportunities
Julius KutiUCSD
Lattice GPU Computing and the Large Hadron
Collider
July 11-15
3:15 -4:00 p.m.
3:15 -4:00 p.m.
Geosciences AcceleratorsGary PopeU.T. Austin
Overview of CO2 Geologic Storage
Research Activities of the Center for Frontiers for Subsurface Security
Geosciences Accelerators
Geosciences Accelerators
4:00 -4:30 p.m.
4:00 -4:30 p.m.
4:30 -5:00 p.m.
4:30 -5:00 p.m.
Glenn HammondPNNL
Cleaning Up the Cold War: Simulating Uranium Migration at the Hanford
300 Area(G. Hammond, P. Lichtner)
Rich LeeSLAC
Wakefield Computations at Extreme Scale for Ultra-Short Bunches
Using Parallel HP Refinement
(L. Lee,A. Candel, C. Ng,A. Kabel, L. Xiao,
G. Schussmam, K. Ko)
Hajime YamamotoTaisei CorporationMassively Parallel Simulation of CO2 Geologic Storage -An Approach for
Investigating Impact on Basin-Scale Groundwater
Environment (H. Yamamoto, K. Zhang,
K. Karasaki, A. Marui, N. Nishikawa, S. Nanai,
K. Nakajima)
Warren MoriUCLA
Dream Beams: Extreme- Scale Computing
Enabling New Accelerator Technologies
for the Energy and Intensity Frontiers
James AmundsonFNAL
Advances in Large-Scale Computations of Multi-Particle Beam Dynamics
(J. Amundson, A. Macridin,P. Spentzouris, E. Stern)
Geosciences Technical Session —Chair: Peter Lichtner
Accelerators Technical Session —Chair: Panagiotis Spentzouris
7:00 - 10:00 p.m.
5:30 - 6:00 p.m.
6:00 - 6:30 p.m.
Scientific visualization displays and OASCR balloting Attention: Vis Night at the Aquarium does not open until 7:00 p.m. Ballots for OASCR awards will be available upon entrance to The Chattanooga Aquarium beginning at 7:00 p.m. Ballots will be collected until 8:30 p.m. Winners will be announced in the Aquarium Amphitheater after tallying.
Vendor Steve Scott Meeting the Exascale Challenges
Stephen PawlowskiExascale: The Next Frontier in High-
Performance Computing
CRAY
INTELVendor
Vis Night - Chattanooga Aquarium River Journey, ASCR Visualization CompetitionBoard electric buses at Market and 12th Street.Charter bus will pick up outside hotel lobby every 15 minutes to / fromThe Chattanooga Aquarium.
5:00 - 5:30 p.m. BREAK: Discussions continue, refreshments served, Ballroom foyers
Vendor Session — Chair: Buddy BlandBallroom
SciDAC 2010
Thursday, July 15, 2010ConferenceBallroom Lobby
Biology Technical Session — Chair: Jeremy SmithBallroom
Nuclear Energy Technical Session — Chair: John TurnerBallroom
Data and Data Management Technical Session — Chair: Terence Critchlow, Co-Chair: Rob Ross, Ballroom
7:00 - 8:00 a.m.
11:30 - 12:00 p.m.
12:00 - 1:00 p.m.
2:30 - 3:00 p.m.
8:35 - 9:10 a.m.
1:30 - 2:00 p.m.
9:10 - 9:45 a.m.
2:00 - 2:30 p.m.
11:00 - 11:30 a.m.
8:00 - 8:35 a.m.
1:00 - 1:30 p.m.
10:15 - 11:00 a.m.
WORKING CONTINENTAL BREAKFAST• Project discussion opportunities for SciDAC collaborators
• Session Chairs to finalize introductions
• Boardroom and birds-of-a-feather session sign-ups
Biology
Nuclear Energy
Data and Data Management
Data and Data Management
Data and Data Management
Biology
Nuclear Energy
Biology
Nuclear Energy
Tamar SchlickNYU
Tom EvansORNL
Arie ShoshaniLBNL
Greg VothU. Chicago
Mike PodowskiRPI
Jeremy SmithUTK/ORNL
Brian WirthU.C. Berkeley
Jerome LauretBNL
Vipin KumarU. Minnesota
Biomolecular Simulation – A Field Coming of Age
Three-Dimensional Full-Core Power Calculations for Pressurized Water Reactors (T.M. Evans, G.G. Davidson, R.N. Slaybaugh, K.T. Clarno)
Scientific Data Management Challenges and Approaches in the Extreme Scale EraFrom Grid to Cloud, the STAR Experience
Mining Climate and Ecosystem Data: Challenges, Opportunities, and Some Early Results
WORKING LUNCH: Birds-of-a-feather roundtable discussionsBroad Street
BREAK: Discussions continue, refreshments servedBallroom foyers
Systematic and Scalable Multiscale Simulation of Multiprotein Complexes
Computational Approach to Multiscale Multiphysics Modeling of Nuclear Reactors
Molecular Simulation in the Energy Biosciences
Reactors Multiscale Investigation of Irradiation Effects in Fuel, Clad and Structural Materials
9:45 - 10:15 a.m. BREAK: Discussions continue, refreshments served, Ballroom foyers
July 11-15
Facilities Technical Session — Chair: Patricia Kovatch, C0-Chair: Bill AllcockBallroom
Closing SessionBallroom
3:30 - 4:00 p.m.
5:00 p.m.
4:00 - 4:30 p.m.
3:00 - 3:30 p.m.
4:30 - 5:00 p.m.
Facilities
Facilities
ADJOURN
Facilities
Kathy YelickNERSC
Thomas Zacharia ORNL
Lori DiachinLLNL
Jeff HammondANL
Ricky KendallORNL
Bringing Users Along the Road to Billion- Way Concurrency
Closing Remarks
The Software of the Future on the Hardware of the Future(J. R. Hammond, W. R. Scullin, R.A. Bair)
GPU Accelerators: The Good, Bad and Ugly!(R.A. Kendall, W. Joubert, I. Carpenter, A. Tharrington, R. Sankaran, M. Eisenbach, O. Hernandez, B. Messer, R. Hartman-Baker, C. Baker,J. Turner, D. Kothe, R. Harrison, J. Larkin)
Exhibitors
SciDAC 2010
The SciDAC ConferenceEach year, scientists participating in the Scientific Discovery through Advanced Computing Program (SciDAC), along with other researchers from the computational science community gather at the annual SciDAC conference to present scientific results, discuss new technologies and discover new approaches to collaboration. The SciDAC 2010 Conference will be held July 11-15, in Chattanooga ,Tennessee.
The SciDAC 2010 conference is expected to bring together more than 350 scientists for four days of technical and scientific talks, poster sessions and informal discussions. The general chair is Thomas Zacharia, Deputy Director for Science and Technology, Oak Ridge National Laboratory.
In addition to highlighting successes from the SciDAC program, the conference will be a general celebration of computational science. We will bring together computational scientists from different nations, agencies, programs, and application domains to highlight recent advances in computational science in important areas: from understanding our universe on its largest and smallest scales, to understanding Earth’s climate change and its ramifications for humankind, to developing new energy sources. Application talks will focus on performance and scaling issues. Enabling technologies and facilities talks will focus on petascale applications and architectures.
About SciDACSupported by the Department of Energy Office of Science, the SciDAC program brings together computational scientists, applied mathematicians, and computer scientists from across application domains and from universities and national laboratories across the United States. As a result, the computational state-of-the-art in many fields has advanced significantly, and the program has enabled studies that we could only dream about in the past. On top of this, a new infrastructure is developing for scientific advances at the petascale. In 2006, SciDAC announced its second round of projects, building on a number of successful projects in its first five years.
For more information on the SciDAC program, see www.scidac.gov.
July 11-15
SciDAC 2011 Conference chaired by Lori Diachin, LLNL, will take place July 10 -14, 2011 (Sunday - Thursday) at the Brown Palace in Denver, Colorado.
Mark Your Calendars!