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Coolant-flow pressure distribution in a 217-pin wire-wrapped subassembly, computed on P=65536 processors of the Argonne Leadership Computing Facility's Blue Gene/P computed by using Nek5000, computed by members of the Argonne SHARP project, Paul Fischer, Aleks Obabko, Andrew Siegel, Dave Pointer and Jeff Smith. The Reynolds number for this flow is Re~10500, based on hydraulic diameter. The simulation is a watershed computation for Nek5000 as it is the first to exceed one million elements (2.95 million) and the first to use in excess of one billion gridpoints. Simulations in 2010 will focus on performance analysis of alternative designs.
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The U.S. Department of Energy announced this week that approximately 1.6 billion supercomputing processor hours have been awarded to 69 cutting-edge research projects through the Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. The INCITE program provides powerful resources to enable scientists and engineers to conduct cutting-edge research in just weeks or months rather than the years or decades needed previously. This facilitates scientific breakthroughs in areas such as climate change, alternative energy, life sciences, and materials science.
“Computation and supercomputing are critical to solving some of our greatest scientific challenges,” said Secretary Chu. “This year’s INCITE awards reflect the enormous growth in demand for complex modeling and simulation capabilities, which are essential to improving our economic prosperity and global competitiveness.”
The 69 projects selected, based on peer review and computational readiness evaluations of their potential to advance scientific discovery, were awarded time at DOE’s Leadership Computing Facilities at Argonne National Laboratory in Illinois and Oak Ridge National Laboratory in Tennessee.
Projects receiving INCITE awards utilize complex simulations to accelerate discoveries in ground-breaking technologies such as lithium air batteries and nano solar cells. The awards also include projects designed to close the nuclear fuel cycle, develop advanced propulsion systems, improve DNA sequencing and explore phenomena on the tiny scale of nanostructured superconductors. Other new and returning projects feature research in:
Energy, including advanced systems for fusion energy and nuclear power, and improving combustion to increase efficiency and reduce emissions to develop safe and renewable energy solutions
Environment, highlighting research into carbon sequestration, developing better insight of natural phenomena like earthquakes and hurricanes, and developing near-zero-emissions combustion devices
Climate change, featuring projects to improve climate models, understand global warming, study the effects of turbulence in oceans, and simulate clouds on a global scale
Biology, including understanding protein membranes to improve drug discovery, diagnostics and better treatment of diseases.
2010 INCITE program
Awards fact sheet
Original article
Argonne to lead Blue Gene projects totaling 80 million hours of computing time
Five researchers at the U.S. Department of Energy’s Argonne National Laboratory will lead projects that have been awarded a total of 80 million hours of computing time on Argonne’s energy-efficient Blue Gene/P. Using the computer allotments, the researchers will conduct advanced simulation and analysis and will develop scalable system software needed to fully utilize the power of leadership-class computing facilities.
The projects, selected competitively based on their potential to advance scientific discovery, were awarded the supercomputer time through the U.S. Department of Energy (DOE) Innovative and Novel Computational Impact on Theory and Experiment (INCITE) program. Four of the projects are new, and one is a renewal.
Paul Fischer, a senior computational scientist, was awarded 30 million hours on Argonne’s Blue Gene/P as well as additional time at Oak Ridge National Laboratory to conduct simulation and analysis of fast neutron reactors. Fischer and his colleagues will study open questions concerning the thermal-hydraulic performance – that is, the pressure drop and mixing induced by the coolant flow – in these next-generation reactors. Thermal-hydraulic performance issues figure prominently in understanding how to design a “closed” nuclear fuel cycle that reduces the burden of geological disposal of nuclear spent fuel. “Advanced simulation is viewed as critical in bringing fast reactor technology to fruition in an economic and timely manner,” said Fischer.
Andrew Binkowski, a structural biologist, will lead an Argonne team in a study of protein-ligand binding interactions. Binkowski and his team will use the 25 million hours of computer time awarded on the Blue Gene/P to apply the most advanced methods in biomolecular simulations and analysis to further understanding of human health and disease. “A major obstacle to accurate biomolecular modeling is the number of approximations necessary to reduce the complexity of the system. Using the BlueGene/P will allow us to relax these constraints and perform calculations in a matter of hours that would previously have taken years,” said Binkowski.
The team will also evaluate and validate the predictive power of bimolecular simulations through collaboration with the Center for Structural Genomics of Infectious Diseases.
Jeff Greeley, a materials scientist, was awarded 10 million hours of supercomputing time on Argonne’s Blue Gene/P to investigate materials at the nanoscale. (A nanometer is one billionth of a meter). Greeley will lead a collaboration to understand the electronic and chemical properties of metal particles across the nanoscale regime.
“We expect insights gained from having access to Argonne’s supercomputing resources to open significant new opportunities for manipulating and selecting nanoparticles for groundbreaking technological applications,” Greeley said.
Ewing (“Rusty”) Lusk, director of Argonne’s Mathematics and Computer Science Division, was awarded 5 million processor hours on the Blue Gene/P to improve the performance and productivity of key system software components. Lusk will head a team investigating message-passing libraries, parallel input/output, data visualization and operating systems on the leadership-class computer systems. “Through rigorous experimentation, analysis and design cycles, we hope to dramatically enhance the capabilities of these systems,” said Lusk.
Andrew Siegel, a computational scientist and leader of Argonne’s nuclear simulation activities, was awarded 10 million hours to continue his numerical experiments of “thermal striping” – temperature fluctuations generated by the mixing of flows in sodium-cooled fast reactors. Siegel is collaborating with Argonne’s nuclear engineers to study these fluctuations, which can cause components to crack.
“Traditionally, designers have relied on data from instrumented experiments, but this data is expensive and difficult to collect,” said Siegel. “Computation has also been used, but with reduced models that greatly limit predictability. With the INCITE resources, we can carry out the first detailed numerical experiments of thermal striping on realistic reactor geometries.”
The 163,840-processor Blue Gene/P at Argonne has a peak performance of 557 teraflops. “By providing millions of hours of computing time on this powerful system, the DOE INCITE awards allow us to address some of the nation’s most challenging scientific problems,” said Rick Stevens, associate laboratory director of Computing, Environment, and Life Sciences at Argonne. “Argonne researchers will be attacking these problems on two major fronts: simulation of advanced technologies and development of the key system software needed to take complete advantage of our nation’s powerful leadership-class computers.”
Original article
