Parallelization of the FLAPW method

A. Canning; W. Mannstadt; A. J. Freeman

doi:10.1016/S0010-4655(00)00120-X

Parallelization of the FLAPW method

A. Canning^*, W. Mannstadt, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

Research output: Contribution to journal › Article › peer-review

27 Scopus citations

Abstract

The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

Original language	English (US)
Pages (from-to)	233-243
Number of pages	11
Journal	Computer Physics Communications
Volume	130
Issue number	3
DOIs	https://doi.org/10.1016/S0010-4655(00)00120-X
State	Published - Aug 15 2000

Funding

This work was supported by the Director, Office of Computational and Technology Research, Division of Mathematical, Information and Computational Sciences of the U.S. Department of Energy under contract number DE-AC03-76SF00098. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the DOE Office of Energy Research. We thank Osni Marques, Ken Stanley and John Wu for useful discussions during the preparation of this work. Also, we would like to thank the John von Neuman Institute für Computing at the Forschungszentrum, Jülich for giving us access to run on 512 processors, and in particular N. Attig and M. Ollech for their assistance.

Keywords

Density functional theory
FLAPW
Full-potential LAPW
Parallelization
Total energy

ASJC Scopus subject areas

Hardware and Architecture
General Physics and Astronomy

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10.1016/S0010-4655(00)00120-X

Cite this

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title = "Parallelization of the FLAPW method",

abstract = "The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.",

keywords = "Density functional theory, FLAPW, Full-potential LAPW, Parallelization, Total energy",

author = "A. Canning and W. Mannstadt and Freeman, {A. J.}",

note = "Funding Information: This work was supported by the Director, Office of Computational and Technology Research, Division of Mathematical, Information and Computational Sciences of the U.S. Department of Energy under contract number DE-AC03-76SF00098. This research used resources of the National Energy Research Scientific Computing Center, which is supported by the DOE Office of Energy Research. We thank Osni Marques, Ken Stanley and John Wu for useful discussions during the preparation of this work. Also, we would like to thank the John von Neuman Institute f{\"u}r Computing at the Forschungszentrum, J{\"u}lich for giving us access to run on 512 processors, and in particular N. Attig and M. Ollech for their assistance.",

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PY - 2000/8/15

Y1 - 2000/8/15

N2 - The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

AB - The FLAPW (full-potential linearized-augmented plane-wave) method is one of the most accurate first-principles methods for determining structural, electronic and magnetic properties of crystals and surfaces. Until the present work, the FLAPW method has been limited to systems of less than about a hundred atoms due to the lack of an efficient parallel implementation to exploit the power and memory of parallel computers. In this work, we present an efficient parallelization of the method by division among the processors of the plane-wave components for each state. The code is also optimized for RISC (reduced instruction set computer) architectures, such as those found on most parallel computers, making full use of BLAS (basic linear algebra subprograms) wherever possible. Scaling results are presented for systems of up to 686 silicon atoms and 343 palladium atoms per unit cell, running on up to 512 processors on a CRAY T3E parallel supercomputer.

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Parallelization of the FLAPW method

Abstract

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Keywords

ASJC Scopus subject areas

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