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Code crafters With funding from DOE's Scientific Discovery through Advanced Computing initiative, DOE's Ames Laboratory researchers are scaling up efforts to improve software for high-performance computing systems-terascale computers that are capable of doing trillions of calculations per second. The Ames Laboratory team will be combining their talents with collaborators from Michigan State University and DOE's Pacific Northwest National Laboratory to develop scientific simulation codes that can take advantage of today's extraordinary advances in computing technology-a major thrust of the SciDAC program. Increasing the performance of the scientific simulation codes used to model physical, chemical and biological systems is essential to scientists' efforts to address ever-larger and more complex problems. Issues to be explored include, among other things, expanding our knowledge base on the structure of matter from simple molecules to the building blocks of life and gaining better insights into the energy-related processes of combustion, catalysis and photochemical energy conversion. The Ames Laboratory researchers, led by Mark Gordon, the Lab's program director of Applied Mathematics and Computational Sciences, Jim Evans and Klaus Ruedenberg, will work with Piotr Piecuch of Michigan State to develop highly scalable computational chemistry simulation codes that are capable of predicting potential energy surfaces of very high accuracy in both ground and excited states. (Scalable refers to the ability to increase, or "scale up" computer processing power to run the same job in less time.) The codes will be interfaced with and then integrated into GAMESS, a quantum chemistry software package developed by Gordon and Ames Laboratory associate Mike Schmidt. The package contains a popular suite of electronic structure programs that are free to any user. "The advances in computational chemistry tie together with advances in scalable computing-they really feed off one another, so our project will also include a lot of interaction with Ames Laboratory's Scalable Computing Lab," said Gordon. Another collaborator, the PNNL Theory, Modeling and Simulation Group, will develop new simulation codes for cluster computers that will also predict ground and excited potential energy surfaces. The codes developed by the Ames Laboratory researchers will be made available to the PNNL developers of NWChem, a highly scalable quantum chemistry program that has much in common with GAMESS. New computational chemistry codes developed for NWChem and GAMESS will be shared between PNNL and Ames Laboratory. "These collaborations will serve to strengthen the overall effort to develop extremely high levels of theory into scalable code for new theoretical and computational models," said Gordon. "Improving the performance of scientific simulation codes will allow scientists to do very accurate calculations on much larger chemical systems. And that means we'll be able to attack more complicated problems." Submitted by DOE's Ames Laboratory |
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