Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture

Aprà, Edoardo; Kowalski, Karol

doi:10.1021/acs.jctc.5b00957

Title: Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture

Journal Article · 24 January 2016 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.5b00957 · OSTI ID:1808087

^[1]; Kowalski, Karol ^[1]

Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)

Here we discuss the implementation of multireference coupled-cluster formalism with singles, doubles, and noniterative triples (MRCCSD(T)), which is capable of taking advantage of the processing power of the Intel Xeon Phi coprocessor. We discuss the integration of two levels of parallelism underlying the MRCCSD(T) implementation with computational kernels designed to offload the computationally intensive parts of the MRCCSD(T) formalism to Intel Xeon Phi coprocessors. Special attention is given to the enhancement of the parallel performance by task reordering that has improved load balancing in the noniterative part of the MRCCSD(T) calculations. We also discuss aspects regarding efficient optimization and vectorization strategies.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Biological and Environmental Research (BER)

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 1808087

Report Number(s):: PNNL-ACT-SA-10104

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 3 Vol. 12; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Implementation of High-Order Multireference Coupled-Cluster Methods on Intel Many Integrated Core Architecture

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