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 |
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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 | |
Publication status | Published - 2013 |
MoE publication type | A4 Article in a 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) |
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Volume | 7782 LNCS |
ISSN (Print) | 03029743 |
ISSN (Electronic) | 16113349 |
Conference
Conference | International Conference on Applied Parallel and Scientific Computing |
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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