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Abstract
IBM eServer Performance Technical Report
Gaussian98 is a connected series of programs from Gaussian, Inc., that can perform a variety of semi-empirical, ab initio, and density functional theory calculations. For more than 20 years, the Gaussian program has been extensively used at universities, and in the pharmaceutical and chemical industries to carry out basic research in the simulation and elucidation of new pharmaceuticals or materials. Gaussian has introduced new algorithmic improvements that leverage the latest IBM eServer architectures, in particular, the pSeries.
In this study, we present a series of benchmarks to analyze the performance of Gaussian as a function of multiple input parameters. This study also provides a guide to optimize system resources management on IBM pSeries.
Table of contents
Introduction
Design Features
Parallel Gaussian
Selected Benchmarks
Results and Discussion
System Resource Management
Summary