The Component-Based Application for GAMESS
- Iowa State Univ., Ames, IA (United States)
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 tw"o 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.
- Research Organization:
- Ames Lab., Ames, IA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- AC02-07CH11358
- OSTI ID:
- 933128
- Report Number(s):
- IS--T 2710
- Country of Publication:
- United States
- Language:
- English
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