Co-Scheduling Parallel Electronic Structure Calculations in SMP Cluster Environments

Author

Ustemirov, Nurzhan ; Sosonkina, Masha

Author_Institution

Ames Lab., Iowa State Univ., Ames, IA

fYear

2005

fDate

Sept. 2005

Firstpage

1

Lastpage

2

Abstract

The general atomic and molecular electronic structure system (GAMESS) is a program for ab initio molecular quantum chemistry calculations. This work presents a modification to the integration model of network information conveyer and application notification (NICAN) into GAMESS for the concurrent execution of sequential GAMESS jobs. In the work presented here, NICAN acts as an application-level co-scheduler in distributed SMP environments. The primary goal of such a co-scheduler is to increase throughput of parallel GAMESS calculations

Keywords

chemistry computing; distributed processing; electronic structure; quantum chemistry; ab initio molecular quantum chemistry; atomic electronic structure system; distributed symmetric multiprocessor; molecular electronic structure system; network information conveyer and application notification; parallel electronic structure; Chemistry; Games; High performance computing; Middleware; Molecular electronics; Peer to peer computing; Processor scheduling; Quantum computing; Scheduling algorithm; Throughput;

fLanguage

English

Publisher

ieee

Conference_Titel

Cluster Computing, 2005. IEEE International

Conference_Location

Burlington, MA

ISSN

1552-5244

Print_ISBN

0-7803-9486-0

Electronic_ISBN

1552-5244

Type

conf

DOI

10.1109/CLUSTR.2005.347014

Filename

4154142