Parallel electronic structure calculations using multiple graphics processing units (GPUs)

Samuli Hakala*, Ville Havu, Jussi Enkovaara, Risto Nieminen

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionScientificpeer-review

14 Citations (Scopus)

Abstract

We present an implementation of parallel GPU-accelerated GPAW, a density-functional theory (DFT) code based on grid based projector-augmented wave method. GPAW is suitable for large scale electronic structure calculations and capable of scaling to thousands of cores. We have accelerated the most computationally intensive components of the program with CUDA. We will provide performance and scaling analysis of our multi-GPU-accelerated code staring from small systems up to systems with thousands of atoms running on GPU clusters. We have achieved up to 15 times speed-ups on large systems.

Original languageEnglish
Title of host publicationApplied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers
Pages63-76
Number of pages14
Volume7782 LNCS
DOIs
Publication statusPublished - 2013
MoE publication typeA4 Article in a conference publication
EventInternational Conference on Applied Parallel and Scientific Computing - Helsinki, Finland
Duration: 10 Jun 201213 Jun 2012
Conference number: 11

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume7782 LNCS
ISSN (Print)03029743
ISSN (Electronic)16113349

Conference

ConferenceInternational Conference on Applied Parallel and Scientific Computing
Abbreviated titlePARA
CountryFinland
CityHelsinki
Period10/06/201213/06/2012

Keywords

  • density functional theory
  • electronic structure calculations
  • graphics processing units

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