Only public information will be presented.

Click HERE for a pdf version of the program.

Location: JICS Auditorium, Building 5100, Oak Ridge National Laboratory

Day 1: September 16th

  8:00 – 8:30 am: 

Meet and Greet (Breakfast provided)

Session I: Emerging Architecture Trends for Scientific Computing

Chair: Pratul Agarwal, Oak Ridge National Laboratory

  8:30 – 8:40 am: 

Arthur Barney Maccabe


  8:40 – 9:20 am: 

Al Geist, Oak Ridge National Laboratory

  “The Co-Design Challenges of going from Petascale to Exascale”

  9:20 – 9:50 am: 

Duncan Poole, NVIDIA

  “GPU architecture and applications supporting life science development”

  9:50 – 10:00 am: 

Coffee Break

10:00 – 10:30 am: 

Eric Stahlberg, Wittenberg University

  “Confidence in Computing –Interfaces, Portability, Reliability and Performance”

10:30 – 11:00 am: 

Gilad Shainer, Mellanox Technologies

  “The Development of Mellanox-NVIDIA GPUDirect over InfiniBand – a New Model for GPU to GPU Communications”

11:00 – 11:30 am: 

Robert Hinde, University of Tennessee, Knoxville

  “GPU-accelerated quantum Monte Carlo simulations”

11:30 – 12:15 pm:

Round Table Discussion A

12:15 – 1:00 pm: 

Lunch (Provided)


Session II: Exploiting GPUs and FPGAs for Biomolecular Simulations

Chair: Qiang Cui, University of Wisconsin

1:00 – 1:40 pm: 

John Stone, University of Illinois at Urbana-Champaign

  “High Performance Molecular Simulation, Visualization, and Analysis on GPUs”

1:40 – 2:10 pm: 

Gianni De Fabritiis, Universitat Pompeu Fabra, Spain

  “High-throughput molecular dynamics simulations using ACEMD on GPUs”

2:10 – 2:40 pm: 

Joshua Anderson, University of Michigan

  “Simulating nano-materials, polymers, and complex fluids on GPUs with HOOMD-blue”

2:40 – 3:00 pm: 

Coffee Break

3:00 – 3:30 pm: 

Martin Herbordt, Boston University

  “FPGA Acceleration of Molecular Dynamics and Docking”

3:30 – 4:00 pm: 

Scott LeGrand, NVIDIA

  TENTATIVE: “Adapting AMBER particle mesh Ewald and generalized Born molecular dynamics to GPUs”

4:00 – 5:00 pm: 

Round Table Discussion B

Day 2: September 17th

  7:45 – 8:00 am: 

Meet and Greet (Breakfast provided)


Session III: Challenges and Solutions for Biomolecular Simulations on Future Architectures

Chair: Paul Crozier, Sandia National Laboratories

  8:00 – 8:40 am: 

John Levesque, Cray Inc.

  “Future Exascale architectures and the challenges they impose on the application developers”

  8:40 – 9:10 am: 

Dave Norton, High Performance Fortran Associates

  “Programming GPUs with PGI's Compilers and Tools”

  9:10 – 9:40 am: 

Erik Lindahl, Stockholm University, Sweden

  “How can molecular simulation reach the exascale? Challenges in performance and parallelism”

  9:40 – 10:00 am: 

Coffee Break

10:00 – 10:30 am: 

Laxmikant (Sanjay) Kale, University of Illinois at Urbana-Champaign

  “Strong scaling issues for classical molecular dynamics”

10:30 – 11:00 am: 

Pratul Agarwal, Oak Ridge National Laboratory

  “Optimal biomolecular simulations on future computing architectures”

11:00 – 12:00 pm: 

Round Table Discussion C

12:00 – 1:00 pm: 

Lunch (Provided)


Session IV: Novel methods and better simulations

Chair: Kennie Merz, University of Florida

1:00 – 1:40 pm: 

Kennie Merz, University of Florida

  “Quantum Chemical Insights into the Computation of Absolute Interaction Energies”

1:40 – 2:10 pm: 

Imran Haque, Vijay Pande’s Lab., Stanford University

  “Hybrid Vigor: Using Heterogeneous HPC to Accelerate Chemical Informatics"

2:10 – 2:40 pm: 

David Hardy, University of Illinois at Urbana-Champaign

  “Simulating Biomolecules on GPUs with the Multilevel Summation Method”

2:40 – 3:00 pm: 

Coffee Break

3:00 – 3:30 pm: 

Jaydeep Bardhan, Rush University Medical Center

  “Simultaneous Evolution of Physical Models and Computing Architectures: An Engineering Perspective”

3:30 – 4:00 pm: 

Chakra Chennubhotla, University of Pittsburgh

  “Automatic discovery of  energetically coherent sub-states and rare events in a protein’s conformational landscape”

4:00 – 4:30 pm: 

Round Table Discussion D & Wrap-up


  • Shuttle service for pick-up and drop-off will be provided from Oak-Ridge hotels (Double-tree & Staybridge Suites) to the location.
  • Please remember to bring suitable government issued identification to enter Oak Ridge National Laboratory. If you are NOT a US citizen, please bring your passport (and Green-card, if applicable).

Oak Ridge National Laboratory