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Sparse Non-blocking Collectives in Quantum Mechanical Calculations

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Recent Advances in Parallel Virtual Machine and Message Passing Interface (EuroPVM/MPI 2008)

Part of the book series: Lecture Notes in Computer Science ((LNPSE,volume 5205))

Abstract

For generality, MPI collective operations support arbitrary dense communication patterns. However, in many applications where collective operations would be beneficial, only sparse communication patterns are required. This paper presents one such application: Octopus, a production-quality quantum mechanical simulation. We introduce new sparse collective operations defined on graph communicators and compare their performance to MPI_Alltoallv. Besides the scalability improvements to the collective operations due to sparsity, communication overhead in the application was reduced by overlapping communication and computation. We also discuss the significant improvement to programmability offered by sparse collectives.

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Alexey Lastovetsky Tahar Kechadi Jack Dongarra

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© 2008 Springer-Verlag Berlin Heidelberg

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Hoefler, T., Lorenzen, F., Lumsdaine, A. (2008). Sparse Non-blocking Collectives in Quantum Mechanical Calculations. In: Lastovetsky, A., Kechadi, T., Dongarra, J. (eds) Recent Advances in Parallel Virtual Machine and Message Passing Interface. EuroPVM/MPI 2008. Lecture Notes in Computer Science, vol 5205. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-540-87475-1_13

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  • DOI: https://doi.org/10.1007/978-3-540-87475-1_13

  • Publisher Name: Springer, Berlin, Heidelberg

  • Print ISBN: 978-3-540-87474-4

  • Online ISBN: 978-3-540-87475-1

  • eBook Packages: Computer ScienceComputer Science (R0)

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