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231224s2012 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.23096
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|a eng
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|a Hacene, Mohamed
|e verfasserin
|4 aut
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|a Accelerating VASP electronic structure calculations using graphic processing units
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|c 2012
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|a Text
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|a ƒaComputermedien
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|a ƒa Online-Ressource
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|a Date Completed 02.08.2013
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|a Date Revised 19.11.2012
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|a published: Print-Electronic
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|a Citation Status PubMed-not-MEDLINE
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|a Copyright © 2012 Wiley Periodicals, Inc.
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|a We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss
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|a Journal Article
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|a Anciaux-Sedrakian, Ani
|e verfasserin
|4 aut
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|a Rozanska, Xavier
|e verfasserin
|4 aut
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|a Klahr, Diego
|e verfasserin
|4 aut
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|a Guignon, Thomas
|e verfasserin
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|a Fleurat-Lessard, Paul
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 33(2012), 32 vom: 15. Dez., Seite 2581-9
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|x 1096-987X
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|g volume:33
|g year:2012
|g number:32
|g day:15
|g month:12
|g pages:2581-9
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|u http://dx.doi.org/10.1002/jcc.23096
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