The EMSL Ab Initio Methods Benchmark Report: A Measure of Hardware and Software Performance in the Area of Electronic Structure Methods

Contents

• Preface
• Acknowledgments
• Overview
  • Changes in the Current Edition
  • Response to Earlier Editions
  • Choice of Molecules and Methods
  • Applications
  • Choice of Hardware
  • Format of the Timing Data Tables
  • Availability of the EMSL Benchmarks
  • External Contributions to the Benchmark Data
  • Discussion
  • Detailed Tables of CPU and Wall Clock Times
• References
• Appendix A - Molecular Coordinates (Postscript) (Acrobat)
• Appendix B - Iteration Count (Postscript) (Acrobat)
• Appendix C - Molecular Energies (Postscript) (Acrobat)

Figures

Tables

Preface

In the intervening two years many new workstations and parallel systems have been introduced and software packages continue to be updated. We have, therefore, continued to monitor performance and to extend the tables of timing data found in the first report.

We encouraged contributions from people outside of this laboratory and are grateful to everyone who responded. A reader of the current version will notice many footnoted entries referencing these contributions. The intent of the report remains the same, to assist scientists and administrators who have to make decisions regarding computers and electronic structure packages in judging which hardware/software combinations are the best suited for their needs.

The timing data included in this report are subject to all the normal failures, omissions, and errors that accompany any human activity. In an attempt to mimic the manner in which calculations are typically performed, we have run the calculations with as many defaults as each program would allow and a near minimum amount of memory. This typically may not produce the fastest performance possible. It is not known to what extent improved timings could be obtained for each code by varying the run parameters. If sufficient interest exists, it might be possible to compile a second list of timing data corresponding to the fastest observed performance from each application, using an unrestricted set of input parameters. Improvements in I/O might have been possible by fine tuning the Unix kernel, but we resisted the temptation to make changes to the operating system.

Due to the large number of possible variations in levels of operating system, compilers, speed of disks and memory, versions of applications, etc. readers of this report may not be able to exactly reproduce the times indicated. Copies of the output files from individual runs are available should questions arise about a particular set of timings.

The results reported here should not be misconstrued as an endorsement by Battelle for any particular software package or computer.

Acknowledgments

We also thank the EMSL computer support staff (B. J. Pitre, K. A. Anderson, N. Nanni, S. Campbell and J. S. Eckert) for their usual professional job of keeping the machines running so that these benchmarks were possible. Special thanks are given to A. K. Lebold and G. R. Elliott for help in setting up the WWW version of the report.

Ms. Betsy Foote and Mr. Alan Riddle of the National Energy Research Supercomputer Center and Dr. Tony Hess of PNNL are thanked for their assistance in scheduling the parallel SGI PowerChallenge benchmarks. Silicon Graphics, Inc. is gratefully acknowledged for making the two machines available.

Digital Equipment Corporation is thanked for providing early access to the DEC AlphaStation 600 5/266.

This research was funded, in part, by the Environmental Molecular Sciences Laboratory construction project and by the Division of Chemical Sciences, Office of Basic Energy Sciences, U.S. Department of Energy under Contract DE-AC06-76RLO 1830 with Battelle Memorial Institute, which operates the Pacific Northwest National Laboratory. We also wish to thank the Scientific Computing Staff, Office of Energy Research, U.S. Department of Energy for a grant of computer time at the National Energy Research Supercomputer Center.