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Computing, Networking, Storage and Analysis
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SCHEDULE: NOV 16-21, 2014

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Efficient Implementation of Many-Body Quantum Chemical Methods on the Intel Xeon Phi Coprocessor

SESSION: Quantum Simulations in Materials and Chemistry

EVENT TYPE: Papers

TIME: 4:00PM - 4:30PM

SESSION CHAIR: Jack Wells

AUTHOR(S):Edoardo Apra, Michael Klemm, Karol Kowalski

ROOM:388-89-90

ABSTRACT:

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.

Chair/Author Details:

Jack Wells (Chair) - Oak Ridge National Laboratory

Edoardo Apra - Pacific Northwest National Laboratory

Michael Klemm - Intel Corporation

Karol Kowalski - Pacific Northwest National Laboratory

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Paper provided by the ACM Digital Library

Paper also available from IEEE Computer Society