Multicore Parallelization of Kohn-Sham Theory

Christopher J. Woods; Philip Brown; Frederick R. Manby

doi:10.1021/ct900138j

Multicore Parallelization of Kohn-Sham Theory

Christopher J. Woods, Philip Brown, Frederick R. Manby^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

11 Citations (Scopus)

Abstract

A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards.

Original language	English
Pages (from-to)	1776-1784
Number of pages	9
Journal	Journal of Chemical Theory and Computation
Volume	5
Issue number	7
DOIs	https://doi.org/10.1021/ct900138j
Publication status	Published - Jul 2009

Keywords

ELECTRONIC-STRUCTURE
2-ELECTRON INTEGRAL EVALUATION
MECHANICS
GRAPHICAL PROCESSING UNITS
CHEMISTRY
APPROXIMATIONS
PERFORMANCE
DENSITY-FUNCTIONAL CALCULATIONS
CODE
QUANTUM MONTE-CARLO

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title = "Multicore Parallelization of Kohn-Sham Theory",

abstract = "A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards.",

keywords = "ELECTRONIC-STRUCTURE, 2-ELECTRON INTEGRAL EVALUATION, MECHANICS, GRAPHICAL PROCESSING UNITS, CHEMISTRY, APPROXIMATIONS, PERFORMANCE, DENSITY-FUNCTIONAL CALCULATIONS, CODE, QUANTUM MONTE-CARLO",

author = "Woods, {Christopher J.} and Philip Brown and Manby, {Frederick R.}",

year = "2009",

month = jul,

doi = "10.1021/ct900138j",

language = "English",

volume = "5",

pages = "1776--1784",

journal = "Journal of Chemical Theory and Computation",

issn = "1549-9618",

publisher = "American Chemical Society",

number = "7",

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TY - JOUR

T1 - Multicore Parallelization of Kohn-Sham Theory

AU - Woods, Christopher J.

AU - Brown, Philip

AU - Manby, Frederick R.

PY - 2009/7

Y1 - 2009/7

N2 - A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards.

AB - A multicore parallelization of Kohn-Sham theory is described, using standard commodity multisocket and multisocket/multicore shared-memory processors. Near-linear scaling of the parallel parts of the code was observed up to the maximum of sixteen cores that were available for benchmarking, and an order of magnitude reduction in run time was achieved running using sixteen threads on a quad-socket quad-core Xeon system. The speed-ups achieved using multisocket/multicore processors were competitive with those achieved using numerical accelerator cards.

KW - ELECTRONIC-STRUCTURE

KW - 2-ELECTRON INTEGRAL EVALUATION

KW - MECHANICS

KW - GRAPHICAL PROCESSING UNITS

KW - CHEMISTRY

KW - APPROXIMATIONS

KW - PERFORMANCE

KW - DENSITY-FUNCTIONAL CALCULATIONS

KW - CODE

KW - QUANTUM MONTE-CARLO

U2 - 10.1021/ct900138j

DO - 10.1021/ct900138j

M3 - Article (Academic Journal)

C2 - 26610003

SN - 1549-9618

VL - 5

SP - 1776

EP - 1784

JO - Journal of Chemical Theory and Computation

JF - Journal of Chemical Theory and Computation

IS - 7

ER -

Multicore Parallelization of Kohn-Sham Theory

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Keywords

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