PNNL

Abstract

In this paper we discuss the implementation of multi-reference coupled cluster formalism with singles, doubles, and non-iterative 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 re-ordering that has improved load balancing in the non-iterative part of the MRCCSD( T) calculations. We also discuss aspects regarding efficient optimization and vectorization strategies.