Transformational work in combustion, nuclear energy, seismology and more to be discussed

Oak Ridge National Laboratory (ORNL), which operates the premier leadership supercomputing facility for the U.S. Department of Energy Office of Science, is gathering top experts in science, engineering, and computing from around the world to discuss research advances that are now possible with extreme-scale hybrid supercomputers. The Accelerating Computational Science Symposium 2012 (ACSS 2012) will be held March 28–30 in Washington, D.C. It will explore how hybrid supercomputers speed discoveries, such as deeper understanding of phenomena from earthquakes to supernovas, and innovations, such as next-generation catalysts, materials, engines, and reactors.

“The symposium is motivated by society’s great need for advances in energy technologies and by the demonstrated achievements and tremendous potential for computational science and engineering,” said Jack Wells, director of science at the Oak Ridge Leadership Computing Facility (OLCF), which is co-hosting ACSS 2012 with the National Center for Supercomputing Applications (NCSA) and the Swiss National Supercomputing Centre (CSCS). “Attendees will discuss how computational science on extreme-scale hybrid-computing architectures will advance research and development in this decade, increase our understanding of the natural world, accelerate innovation, and as a result, increase economic opportunity,” Wells added.

Hybrid supercomputers combine traditional central processing units (CPUs) with high-performance, energy-efficient graphics processing units (GPUs). Delivering dramatic gains in computational performance and power efficiency compared with CPU-only systems, they enable researchers to accelerate a broad range of computationally intensive applications exploring the natural world, from subatomic particles to the vast cosmos, and the engineered world, from turbines to advanced fuels. The hybrid architecture is the foundation of ORNL’s “Titan” supercomputer, which will reach up to 20 petaflops of performance by the end of this year. Titan will be a ground-breaking new tool for scientists to leverage the massive power of hybrid supercomputing for new waves of research and discovery.

Presenters at ACSS 2012, which will include experts from leading universities, national laboratories and supercomputing centers worldwide, will share recent advances enabled by hybrid supercomputers in chemistry, combustion, biology, nuclear fusion and fission, seismology, and other fields. They will also discuss the new breadth and scope of research that will be possible as petascale systems continue to increase in computational performance.

Among the hybrid supercomputing-enabled advances ACSS presenters will discuss are:

• Combustion Simulations: Greater Fuel Efficiency, Lower Emissions
  Jackie Chen at Sandia National Laboratories uses S3D, a direct numerical simulation code, to compute the finest microscales of turbulent combustion. These simulations are used to understand and develop combustion models in engineering computational fluid dynamics used to design future fuel-efficient, clean internal combustion engines that burn fuel at lower temperature and higher pressure than do today’s engines. With GPUs, Chen has dramatically increased the chemical complexity of combustion simulations, which can help engine developers better understand and tailor the combustion of gasoline and new, more complex fuels in next-generation engines.
• Radiation Transport Calculations: Safer, More Efficient Nuclear Power Plants
  ORNL’s Tom Evans uses the Denovo code to simulate radiation transport in light-water reactors and gain insights to improve their safety, efficiency, and longevity. A spent fuel rod retains 95 percent of its energy value, and learning how to safely burn rods longer could minimize the expensive process of swapping out old fuel for new. “To match the fidelity of existing 2D industry calculations with consistent 3D codes, we need to solve a minimum of 10,000 times more unknowns than we have achieved to this point,” Evans said. “The increased computational power necessary to meet this goal can only be satisfied through efficient utilization of GPU-accelerated hardware.” One of Denovo’s calculations used an algorithm that sweeps through the virtual reactor consuming 80 to 95 percent of the code’s runtime to model the flow of neutrons. With hybrid computing, researchers are achieving today a 3.5-fold increase in speed of this algorithm compared to the same calculation using CPUs only on ORNL’s 3.3-petaflop Jaguar. This speedup is projected to jump significantly when NVIDIA’s new Kepler GPUs are installed in the fall. Acceleration means quicker assessments of reactor safety and performance.

Experts scheduled to present scientific research and advances at ACSS 2012 include:

• Jackie Chen, Sandia National Laboratories, combustion science
• Ray Grout, National Renewable Energy Laboratory, combustion codes
• Bill Tang, Princeton University, nuclear fusion
• Stephane Ethier, Princeton University, nuclear fusion codes
• Jeroen Tromp, Princeton University, seismology
• Olaf Schenk, University of Lugano, seismology codes
• David Dean, ORNL, nuclear structure physics
• Jack Dongarra, University of Tennessee-Knoxville, math libraries
• Chris Baker, ORNL, math libraries
• Doug Kothe, ORNL, Consortium for Advanced Simulation of Light Water Reactors
• Tom Evans, ORNL, radiation transport code
• Jeremy Smith, University of Tennessee-Knoxville, molecular biophysics
• Chris Mundy, Pacific Northwest National Laboratory, chemistry
• Joost VandeVondele, University of Zürich, molecular dynamics
• David Ceperley, University of Illinois at Urbana-Champaign, condensed matter
• Jeongnim Kim, ORNL, Monte-Carlo simulation with QMCPACK
• Eric Lindahl, Stockholm University, structural biology

Sponsors of ACSS 2012 include the OLCF, NCSA, CSCS, Cray Inc., and NVIDIA. The symposium is free and open to the research community and media, but space is limited. To register and obtain additional details, visit the ACSS 2012 web site.