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Title: Efficient Implementation of Many-body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor

This paper presents the implementation and performance of the highly accurate CCSD(T) quantum chemistry method on the Intel Xeon Phi coprocessor within the context of the NWChem computational chemistry package. The widespread use of highly correlated methods in electronic structure calculations is contingent upon the interplay between advances in theory and the possibility of utilizing the ever-growing computer power of emerging heterogeneous architectures. We discuss the design decisions of our implementation as well as the optimizations applied to the compute kernels and data transfers between host and coprocessor. We show the feasibility of adopting the Intel Many Integrated Core Architecture and the Intel Xeon Phi coprocessor for developing efficient computational chemistry modeling tools. Remarkable scalability is demonstrated by benchmarks. Our solution scales up to a total of 62560 cores with the concurrent utilization of Intel Xeon processors and Intel Xeon Phi coprocessors.
Authors:
; ;
Publication Date:
OSTI Identifier:
1178506
Report Number(s):
PNNL-SA-102322
48237; KP1704020
DOE Contract Number:
AC05-76RL01830
Resource Type:
Conference
Resource Relation:
Conference: International Conference for High Performance Computing, Networking, Storage and Analysis (SC14), November 16-21, 2014, New Orleans, Louisiana, 674-684
Publisher:
IEEE , Piscataway, NJ, United States(US).
Research Org:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
Environmental Molecular Sciences Laboratory