论文信息 - Performance of IBM RISC System / 6000 Workstation Clusters in a Quantum Chemical Application

Performance of IBM RISC System / 6000 Workstation Clusters in a Quantum Chemical Application

Abstract The performance of clusters of IBM RISC System/6000 family of workstations in a quantum chemical application (electron correlation energy calculations using concurrent computation many-body perturbation theory) is assessed. The Parallel Virtual Machine System (PVM) is used to distribute various parts of the calculation among the workstations. The use of both homogeneous and heterogeneous clusters of workstations is investigated. The performance characteristics are compared with data recently obtained for the CRAY Y-MP C-90 and NEC SX-3/44 computers.

Stephen Wilson | Asiri Nanayakkara | David Moncrieff

[1] Stephen Wilson,et al. Diagrammatic many-body perturbation expansion for atoms and molecules VIII. ccMBPT-4t , 1992 .

[2] Alistair P. Rendell,et al. Evaluation of the contribution from triply excited intermediates to the fourth-order perturbation theory energy on Intel distributed memory supercomputers , 1993 .

[3] Stephen Wilson,et al. Performance of IBM RISC 6000 Workstations in Electron Correlation Calculations , 1993, Comput. Chem..

[4] Vaidy S. Sunderam,et al. PVM: A Framework for Parallel Distributed Computing , 1990, Concurr. Pract. Exp..

[5] Stephen Wilson,et al. Diagrammatic many-body perturbation expansion for atoms and molecules , 1992 .

[6] Stephen Wilson,et al. Diagrammatic many-body perturbation expansion for atoms and molecules: VII experiments in vector and parallel processing for fourth-order energy terms involving triply excited intermediate states , 1991 .

[7] Stephen Wilson,et al. Effect of basis-set completeness on the relative importance of triply and quadruply excited configurations in correlation energy calculations , 1980 .

[8] Stephen Wilson,et al. Diagrammatic many-body perturbation expansion for atoms and molecules: IV. Fourth-order linked diagrams involving quadruply-excited states , 1979 .

[9] Stephen Wilson,et al. Electron Correlation in Molecules , 1984 .