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Abstract
This Redpaper compares the performance of the latest major release of the popular electronic structure package Gaussian, Gaussian 03 Revision B.01, using AIX large pages. The IBM eServer pSeries 690 1.30 GHz and pSeries 650 1.45 GHz systems were used in this study. The molecules tested here indicate that small systems do not benefit from large pages. This conclusion is independent of the option selected in Gaussian. The trend seems to indicate that as the size of the system increases so does the performance when using large pages. The largest speedup that was observed was approximately 10%.
Table of contents
Introduction
Large pages
Hardware systems design features
Gaussian
Selected benchmarks
Results and discussion
Summary
Appendix A
Appendix B
Notes on benchmarks and values