Molecular Orbital Calculations on Embedded Middle Density Cluster System

K. Hayakawa, Tohru Sasaki, H. Umeda, and U. Nagashima (Japan)

Keywords

Molecular Orbital Calculations, Heterogeneous Cluster Systems, Network Interfaces, Message-Passing Interface

Abstract

This paper introduces evaluations and communication framework for molecular orbital calculations. The total execution time of molecular orbital calculations is almost construction time of Fock matrix. In order to reduce the to tal execution time on the computer cluster systems, such as EMDC cluster system, the computation tasks of Fock ma trix should be distributed over the nodes. EMDC has been developing for low power, small space and heterogeneous cluster. In the heterogeneous cluster, it is important to dis tribute computation tasks to each nodes in strict accordance with performance of the nodes. Therefore, we implement two task distribution methods, dynamic and static load bal ance methods on EMDC. For the implementation, we pro pose a communication and an application framework for high performance application. In evaluations, two load bal ance methods were executed on EMDC. As the results, the parapllelization ef´Čüciency of dynamic load balance method achieved over 90% under the heterogeneous environment.

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