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SCHEDULE: NOV 16-21, 2014
When viewing the Technical Program schedule, on the far righthand side is a column labeled "PLANNER." Use this planner to build your own schedule. Once you select an event and want to add it to your personal schedule, just click on the calendar icon of your choice (outlook calendar, ical calendar or google calendar) and that event will be stored there. As you select events in this manner, you will have your own schedule to guide you through the week.
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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