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• W768087910 abstract "GAMESS, a quantum chetnistry program for electronic structure calculations, has been freely shared by high-performance application scientists for over twenty years. It provides a rich set of functionalities and can be run on a variety of parallel platforms through a distributed data interface. While a chemistry computation is sophisticated and hard to develop, the resource sharing among different chemistry packages will accelerate the development of new computations and encourage the cooperation of scientists from universities and laboratories. Common Component Architecture (CCA) offers an enviromnent that allows scientific packages to dynamically interact with each other through components, which enable dynamic coupling of GAMESS with other chetnistry packages, such as MPQC and NWChem. Conceptually, a cotnputation can be constructed with plug-and-play components from scientific packages and require more than componentizing functions/subroutines of interest, especially for large-scale scientific packages with a long development history. In this research, we present our efforts to construct cotnponents for GAMESS that conform to the CCA specification. The goal is to enable the fine-grained interoperability between three quantum chemistry programs, GAMESS, MPQC and NWChem, via components. We focus on one of the three packages, GAMESS; delineate the structure of GAMESS computations, followed by our approaches to its component development. Then we use GAMESS as the driver to interoperate integral components from the other two packages, arid show the solutions for interoperability problems along with preliminary results. To justify the versatility of the design, the Tuning and Analysis Utility (TAU) components have been coupled with GAMESS and its components, so that the performance of GAMESS and its components may be analyzed for a wide range of systetn parameters." @default.
• W768087910 created "2016-06-24" @default.
• W768087910 creator A5014294669 @default.
• W768087910 date "2007-01-01" @default.
• W768087910 modified "2023-10-18" @default.
• W768087910 title "The Component-Based Application for GAMESS" @default.
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• W768087910 doi "https://doi.org/10.2172/933128" @default.
• W768087910 hasPublicationYear "2007" @default.
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