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Accelerating VASP electronic structure calculations using graphic processing units
Author(s) -
Hacene Mohamed,
AnciauxSedrakian Ani,
Rozanska Xavier,
Klahr Diego,
Guig Thomas,
FleuratLessard Paul
Publication year - 2012
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23096
Subject(s) - computer science , graphics , cuda , profiling (computer programming) , rewriting , parallel computing , computational science , computation , central processing unit , general purpose computing on graphics processing units , computer graphics (images) , computer hardware , operating system , algorithm , programming language
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.