Co-Scheduling Parallel Electronic Structure Calculations in SMP Cluster Environments

Nurzhan Ustemirov,Masha Sosonkina

doi:10.1109/clustr.2005.347014

Co-Scheduling Parallel Electronic Structure Calculations in SMP Cluster Environments

Nurzhan Ustemirov, Masha Sosonkina

https://doi.org/10.1109/clustr.2005.347014

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Publication Date: Sep 1, 2005

Citations: 4

Affiliation: Iowa State University, Ames Laboratory

#General Atomic And Molecular Electronic Structure System #Molecular Electronic Structure System + Show 8 more

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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

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