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

Samuli Hakala; Ville Havu; Jussi Enkovaara; Risto Nieminen

doi:10.1007/978-3-642-36803-5_4

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

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

^*Corresponding author for this work

Department of Applied Physics

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

20 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 language	English
Title of host publication	Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers
Pages	63-76
Number of pages	14
Volume	7782 LNCS
DOIs	https://doi.org/10.1007/978-3-642-36803-5_4
Publication status	Published - 2013
MoE publication type	A4 Conference publication
Event	International Conference on Applied Parallel and Scientific Computing - Helsinki, Finland Duration: 10 Jun 2012 → 13 Jun 2012 Conference number: 11

Publication series

Name	Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume	7782 LNCS
ISSN (Print)	03029743
ISSN (Electronic)	16113349

Conference

Conference	International Conference on Applied Parallel and Scientific Computing
Abbreviated title	PARA
Country/Territory	Finland
City	Helsinki
Period	10/06/2012 → 13/06/2012

Keywords

density functional theory
electronic structure calculations
graphics processing units

Access to Document

10.1007/978-3-642-36803-5_4

Cite this

Hakala, S., Havu, V., Enkovaara, J., & Nieminen, R. (2013). Parallel electronic structure calculations using multiple graphics processing units (GPUs). In Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers (Vol. 7782 LNCS, pp. 63-76). (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 7782 LNCS). https://doi.org/10.1007/978-3-642-36803-5_4

Hakala, Samuli ; Havu, Ville ; Enkovaara, Jussi et al. / Parallel electronic structure calculations using multiple graphics processing units (GPUs). Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers. Vol. 7782 LNCS 2013. pp. 63-76 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)).

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title = "Parallel electronic structure calculations using multiple graphics processing units (GPUs)",

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.",

keywords = "density functional theory, electronic structure calculations, graphics processing units",

author = "Samuli Hakala and Ville Havu and Jussi Enkovaara and Risto Nieminen",

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note = "International Conference on Applied Parallel and Scientific Computing, PARA ; Conference date: 10-06-2012 Through 13-06-2012",

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Hakala, S , Havu, V, Enkovaara, J & Nieminen, R 2013, Parallel electronic structure calculations using multiple graphics processing units (GPUs). in Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers. vol. 7782 LNCS, Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), vol. 7782 LNCS, pp. 63-76, International Conference on Applied Parallel and Scientific Computing, Helsinki, Finland, 10/06/2012. https://doi.org/10.1007/978-3-642-36803-5_4

Parallel electronic structure calculations using multiple graphics processing units (GPUs). / Hakala, Samuli ; Havu, Ville; Enkovaara, Jussi et al.
Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers. Vol. 7782 LNCS 2013. p. 63-76 (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics); Vol. 7782 LNCS).

Research output: Chapter in Book/Report/Conference proceeding › Conference article in proceedings › Scientific › peer-review

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AU - Enkovaara, Jussi

AU - Nieminen, Risto

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PY - 2013

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N2 - 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.

AB - 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.

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T3 - Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

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Hakala S , Havu V, Enkovaara J, Nieminen R. Parallel electronic structure calculations using multiple graphics processing units (GPUs). In Applied Parallel and Scientific Computing - 11th International Conference, PARA 2012, Revised Selected Papers. Vol. 7782 LNCS. 2013. p. 63-76. (Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)). doi: 10.1007/978-3-642-36803-5_4

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

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