Ab Initio Quantum Chemistry on the IBM pSeries 690: A Comparison Between Turbo 1.3 GHz and Turbo 1.1 GHz

An IBM Redpaper publication



Abstract

IBM eServer Performance Technical Report

In this study, we compare the performance of the POWER3 processor and the new IBM eServer pSeries 690. The pSeries 690 can scale up to 32-way POWER4 processors at 1.3 GHz and 1.1 GHz. To perform this comparison we used the Gaussian98 Revision A.11 series of electronic structure programs. It is an integrated system to model molecular systems under a variety of conditions, carrying out its calculations from basic laws of quantum mechanics.

We analyze and compare the performance of methods such as Hartree-Fock and density functional theory (DFT), including first and second derivatives. In addition, we also look at excitation calculations via CIS. This set of benchmarks indicate that the Turbo 1.3 GHz is approximately 15% faster than the Turbo 1.1 GHz. Scalability between these two machines is similar.

Table of contents

Introduction
Design Features
Parallel Gaussian
Selected Benchmarks
Results and Discussion
System Resource Management
Summary



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Publish Date
26 April 2002


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IBM Form Number
REDP-0444-00