December 19, 2008

Time on giant computer will allow Purdue researchers to advance high-impact studies

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Purdue researchers will study the next generation of computer chips before they are even built using one of the most powerful supercomputers in the world.

The U.S. Department of Energy awarded electrical and computer engineering Professor Gerhard Klimeck and colleagues 5 million computer hours under its INCITE -- Innovative and Novel Computational Impact on Theory and Experiment -- program. The program is open to all scientific researchers and research organizations, including industry. It is for computationally intensive research projects of  large scale that can make high-impact scientific advances through a major allocation of computer time, resources and data storage, according to officials in the energy department's Office of Science.

Klimeck's is one of 25 new projects -- competitively selected for their technical readiness and scientific merit -- that will advance research in areas such as astrophysics, climate change, new materials, energy production and biology. Applications will range from designing quieter cars and improving commercial aircraft design to developing nanomaterials and simulating earthquakes, said an energy department press release announcing the awards Thursday (Dec. 18).

"From understanding the makeup of our universe to protecting the quality of life here on Earth, the computational science now possible using DOE's supercomputers touches all of our lives," said Raymond Orbach, DOE Under Secretary for Science. "By dedicating time on these supercomputers to carefully selected projects, we are advancing scientific research in ways we could barely envision 10 years ago, improving our national competitiveness."

Klimeck's Purdue lab will use its allocation for atomic-level modeling and simulation, in effect virtual nanotechnology engineering, of tiny transistors. The work is designed to address the increasing difficulty of designing microprocessors and other devices central to the electronics age at a time when their components have reached and are dipping into the nanoscale. A nanometer is a billionth of a meter, about 50,000 times smaller than a human hair is round.

Klimeck said the research could help in shifting nanotechnology from the realm of scientific discovery to practical application.

"The availability of such large-scale machines and the codes that can utilize them enables us to move nanoscience to nanoengineering," he said.

The Purdue researchers' goal is understanding design implications of advanced transistors at the nanometer scale. To do that, they will model and simulate tens of thousands to millions of atoms in the devices using nano-electronic modeling software, OMEN, developed by Purdue research Professor Mathieu Luisier, and NEMO3D, developed by Klimeck, associate director for technologies at the Network for Computational Nanotechnology at Purdue.

Capturing the actions and interactions of that many atoms takes massive computing power. With the INCITE award, the Purdue researchers will be able to draw on the Jaguar supercomputer at Oak Ridge National Laboratory in Tennessee, which has a peak performance as of November in excess of a petaflop, that is a quadrillion mathematical calculations per second. It would take the Earth's entire population, more than 6 billion people, 460 years working with hand calculators to accomplish what the machine can do in a day. The system, No. 2 on the list of the world's Top 500 supercomputers for science released in November, includes more than 180,000 processors, kind of the brain of a computer.

Klimeck said access to Jaguar will allow large-scale simulations the researchers couldn't perform on other, less powerful machines.

Getting software to make efficient use of all those processors is a challenge, but Klimeck and Luisier already have been able to "scale" OMEN and NEMO3D for thousands of processors, more than 59,000 in the case of OMEN. They use a variety of computational resources, including Purdue's Steele cluster, which also made the Top 500 supercomputers list. Steele, with more than 7,100 processors, is operated by the Rosen Center for Advanced Computing, the research and discovery arm of Information Technology at Purdue (ITaP), the university's central information technology organization.

Versions of NEMO3D and OMEN are available for open public use at the Web-based simulation portal in end-to-end online tools Quantum Dot Lab, Bandstructure Lab, and OMEN nanowire. Quantum Dot Lab has been employed by more than 1,600 users and Bandstructure Lab by more than 2,000 users, while OMEN nanowire has just been released. In all is serving more than 87,000 users annually in 172 countries with online simulation tools, nanotechnology tutorials and more. More information on NEMO3D and OMEN can be found at

NanoHUB is based on the Purdue-developed HUBzero technology, , an elegant, easy-to-use system for creating online communities where educators and researchers can share ideas, tools, computational resources and data.

Writer: Greg Kline, 765-494-8167,

Source: Gerhard Klimeck, 765-494-9212,   


A 3-D volume rendering of electron density in a nanowire. The "thicker" parts are the source (left) and the drain (right). The central region shows the gate (the external switch) that modulates the current flow through the structure. Animated versions with additional information can be found at

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