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2004 SCIENCE NEWS
03.16.04 - New Parallel Source Code
Dr. Graham Fletcher of the computational chemistry group (NASA) recently completed a parallel code for computing two-electron repulsion integrals, the centerpiece of any ab initio electronic structure code and the culmination of a two-year project. This code, Electron Repulsion Integral Calculator (ERIC), has a more general formulation and is up to ten times faster than the previous methods employed in the ab initio quantum chemistry package GAMESS (General Atomic and Molecular Electronic Structure System). During the last week of February, Dr. Fletcher visited the research group of Prof. Mark Gordon at Iowa State University where the GAMESS package is developed and maintained. During the visit, he incorporated the ERIC NAS code to GAMESS.
GAMESS is the most widely used of the freely available quantum chemistry packages, providing a platform from which the Scalable Tools developed by the computational chemistry group at NASA Ames are immediately made available to benefit the chemistry research community. The addition of a fast integral code enhances the utility of all GAMESS functionality.
The computational chemistry group continues to contribute state-of-the-art algorithms to GAMESS, facilitating 'Grand Challenge' scale applications that have recently been executed on 1,008 processors of the CoSMO platform, Chapman, at the NASA Advanced Supercomputing Division.
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