General atomic and molecular electronic structure system
Journal of Computational Chemistry
High-density computing: a 240-processor Beowulf in one cubic meter
Proceedings of the 2002 ACM/IEEE conference on Supercomputing
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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 total execution time on the computer cluster systems, such as EMDC cluster system, the computation tasks of Fock matrix 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 distribute computation tasks to each nodes in strict accordance with performance of the nodes. Therefore, we implement two task distribution methods, dynamic and static load balance methods on EMDC. For the implementation, we propose a communication and an application framework for high performance application. In evaluations, two load balance methods were executed on EMDC. As the results, the parapllelization efficiency of dynamic load balance method achieved over 90% under the heterogeneous environment.