International Workshop on Performance Modeling, Benchmarking and Simulation of High Performance Computer Systems

PMBS 2013: High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation pp 281-294

Performance Analysis of the NWChem TCE for Different Communication Patterns

  • Priyanka Ghosh
  • Jeff R. Hammond
  • Sayan Ghosh
  • Barbara Chapman
Conference paper

DOI: 10.1007/978-3-319-10214-6_14

Volume 8551 of the book series Lecture Notes in Computer Science (LNCS)
Cite this paper as:
Ghosh P., Hammond J.R., Ghosh S., Chapman B. (2014) Performance Analysis of the NWChem TCE for Different Communication Patterns. In: Jarvis S., Wright S., Hammond S. (eds) High Performance Computing Systems. Performance Modeling, Benchmarking and Simulation. PMBS 2013. Lecture Notes in Computer Science, vol 8551. Springer, Cham

Abstract

One-sided communication is a model that separates communication from synchronization, and has been in practice for over two decades in libraries such as SHMEM and Global Arrays (GA). GA is used in a number of application codes, especially NWChem, and provides a superset of SHMEM functionality that includes remote accumulate, among other features. Remote accumulate is an active-message operation that applies \(y+=a*x\) at the target rather than just \(y=x\) (as in Put) which gives the programmer additional choices with respect to algorithm design. In this paper, we discuss and evaluate communication scenarios for dense block-tensor contractions, one of the mainstays of the NWChem computation chemistry package. We show that apart from the classical approach involving dynamic scheduling of data blocks for load balancing, reordering one-sided Get and Accumulate calls affects the performance of tensor contractions on leadership-class machines substantially. In order to understand why this reordering affects the performance, we develop a proxy application for the NWChem Tensor Contraction Engine (TCE) module. We utilize this proxy application to compare different implementations with a focus on communication.

Keywords

NWChem One-sided communication Global Arrays MPI-3 Tensor contractions 

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Priyanka Ghosh
    • 1
  • Jeff R. Hammond
    • 2
  • Sayan Ghosh
    • 1
  • Barbara Chapman
    • 1
  1. 1.Department of Computer ScienceUniversity of HoustonHoustonUSA
  2. 2.Leadership Computing FacilityArgonne National LaboratoryLemontUSA