PROGRAM
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 |
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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 |
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8:30 – 8:40 am: |
Arthur Barney Maccabe |
| Welcome | |
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: |
|
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: |
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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: |
|
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 |
NOTES:
- 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).
