Electronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments

TitleElectronic Structure Calculations and Adaptation Scheme in Multi-core Computing Environments
Publication TypeJournal Article
Year of Publication2009
AuthorsSeshagiri L, Sosonkina M, Zhang Z
Journal TitleComputational Science - Iccs 2009, Part I
Volume5544
Pages3-121030
ISBN Number0302-9743
Accession NumberISI:000267676600001
Keywordsadaptation, gamess, multi-core, niagara, nican
Abstract

Multi-core processing environments have become the norm in the generic computing environment and are being considered for adding all extra dimension to the execution of any application. The T2 Niagara processor is a very unique environment where it consists of eight cores having a capability of running eight, threads simultaneously in each of the cores. Applications like General Atomic and Molecular Electronic Structure (GAMESS), used for ab-initio molecular quantum chemistry calculations, call be good indicators of the performance of such machines and would be a guideline for both hardware designers and application programmers. In this paper we try to benchmark the GAMESS performance on a T2 Niagara processor For a couple of molecules. We also show the suitability of using a middleware based adaptation algorithm oil GAMESS oil such a multi-core environment.

URL<Go to ISI>://000267676600001