Performance of Electronic Structure Calculations on BG/L and XT4 Computers

TitlePerformance of Electronic Structure Calculations on BG/L and XT4 Computers
Publication TypeJournal Article
Year of Publication2009
AuthorsAsadchev A, Bode BM, Gordon MS
Journal TitleJournal of Computational and Theoretical Nanoscience
Volume6
Pages1290-1296
Date Published06
ISBN Number1546-1955
Accession NumberISI:000265745100008
Keywordsalgorithms, blue gene, cray xt4, gamess, mp2, parallel, scf
Abstract

The performance of the General Atomic and Molecular Electronic Structure System (GAMESS) on Cray XT4 and IBM Blue Gene (BG) supercomputers is presented. Efficient utilization of massively parallel computers enables the results of large self consistent field (SCIF) and second order perturbation theory (MP2) calculations to be obtained in a short time. A number of performance limiting steps, including serial N-3 steps in the orbital guess, SCF iterations, and property evaluations have been parallelized and optimized. Poor SCIF cache performance has been addressed with moderate to significant improvements. Results of parallel N-3 implementation on BG/L and XT4 systems, as well as on x86 clusters, are discussed. MP2 performance on BG/L and XT4 is compared and special considerations when running on BG/L are discussed. The improvements and discussions should be of interest to those considering using GAMESS or other electronic structure codes to study large systems on large supercomputers.

URL<Go to ISI>://000265745100008
DOI10.1166/Jctn.2009.1177