Accelerating VASP electronic structure calculations using graphic processing units

Mohamed Hacene, Ani Anciaux-Sedrakian, Xavier Rozanska, Diego Klahr, Thomas Guignon, Paul Fleurat-Lessard

Research output: Contribution to journalArticlepeer-review

143 Scopus citations


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. © 2012 Wiley Periodicals, Inc.
Original languageEnglish (US)
Pages (from-to)2581-2589
Number of pages9
JournalJournal of Computational Chemistry
Issue number32
StatePublished - Aug 20 2012
Externally publishedYes


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