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Torsten Hoefler, F. Lorenzen and Andrew Lumsdaine:

 Sparse Non-Blocking Collectives in Quantum Mechanical Calculations

(Vol LNCS 5205, In Recent Advances in Parallel Virtual Machine and Message Passing Interface, 15th European PVM/MPI Users' Group Meeting, presented in Dublin, Ireland, pages 55-63, Springer, ISSN: 0302-9743, ISBN: 078-3-540-87474-4, Sep. 2008)


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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  author={Torsten Hoefler and F. Lorenzen and Andrew Lumsdaine},
  title={{Sparse Non-Blocking Collectives in Quantum Mechanical Calculations}},
  volume={LNCS 5205},
  booktitle={Recent Advances in Parallel Virtual Machine and Message Passing Interface, 15th European PVM/MPI Users' Group Meeting},
  location={Dublin, Ireland},

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