Parallelization of the FLAPW method

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

Research output: Contribution to journalArticle

26 Citations (Scopus)

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 languageEnglish
Pages (from-to)233-243
Number of pages11
JournalComputer Physics Communications
Volume130
Issue number3
DOIs
Publication statusPublished - Aug 15 2000

Keywords

  • Density functional theory
  • FLAPW
  • Full-potential LAPW
  • Parallelization
  • Total energy

ASJC Scopus subject areas

  • Hardware and Architecture
  • Physics and Astronomy(all)

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