Special ThnTh - Oak Ridge National Laboratory · Special ThnTh Special Thanks to Our Corporate Sponsors: The Chattanoogan. Floor Plan. The Caatan Associate Director for OASCR/SciDAC

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


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.


• Session Chairs to finalize introductions


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


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)


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)


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.


• Session chairs to finalize introductions


ISICLES: Ice Sheet Initiative for Climate Extremes

Esmond NgLBNL


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


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


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)


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.



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.


• Session Chairs to finalize introductions


Biology

Nuclear Energy




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!

Special ThnTh - Oak Ridge National Laboratory · Special ThnTh Special Thanks to Our Corporate Sponsors: The Chattanoogan. Floor Plan. The Caatan Associate Director for OASCR/SciDAC

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