Sparse Non-blocking Collectives in Quantum Mechanical Calculations

Authors:
Torsten Hoefler;Florian Lorenzen;Andrew Lumsdaine
Affiliations:
Open Systems Lab, Indiana University, Bloomington, USA IN 47405;Institut für Theoretische Physik, FU Berlin, Berlin, Germany 14195;Open Systems Lab, Indiana University, Bloomington, USA IN 47405
Venue:
Proceedings of the 15th European PVM/MPI Users' Group Meeting on Recent Advances in Parallel Virtual Machine and Message Passing Interface
Year:
2008

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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.