Accelerating NWChem Coupled Cluster through dataflow-based Execution

TitleAccelerating NWChem Coupled Cluster through dataflow-based Execution
Publication TypeConference Paper
Year of Publication2015
AuthorsJagode, H., A. Danalis, G. Bosilca, and J. Dongarra
Conference Name11th International Conference on Parallel Processing and Applied Mathematics (PPAM 2015)
Date Published2015-09
PublisherSpringer International Publishing
Conference LocationKrakow, Poland
KeywordsCCSD, dag, dataflow, NWChem, parsec, ptg, tasks
AbstractNumerical techniques used for describing many-body systems, such as the Coupled Cluster methods (CC) of the quantum chemistry package NWChem, are of extreme interest to the computational chemistry community in fields such as catalytic reactions, solar energy, and bio-mass conversion. In spite of their importance, many of these computationally intensive algorithms have traditionally been thought of in a fairly linear fashion, or are parallelised in coarse chunks. In this paper, we present our effort of converting the NWChem’s CC code into a dataflow-based form that is capable of utilizing the task scheduling system PaRSEC (Parallel Runtime Scheduling and Execution Controller) – a software package designed to enable high performance computing at scale. We discuss the modularity of our approach and explain how the PaRSEC-enabled dataflow version of the subroutines seamlessly integrate into the NWChem codebase. Furthermore, we argue how the CC algorithms can be easily decomposed into finer grained tasks (compared to the original version of NWChem); and how data distribution and load balancing are decoupled and can be tuned independently. We demonstrate performance acceleration by more than a factor of two in the execution of the entire CC component of NWChem, concluding that the utilization of dataflow-based execution for CC methods enables more efficient and scalable computation.
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