Abstract
With increasing demands on hardware in quantum chemistry calculations, modern Graphical Processing Units (GPUs) have great potential meeting the resources of high performance computing. In this paper we investigate the possibility to accelerate the planewave pseudopotential code PEtot on CUDA architecture. In particular, we execute two most time consuming steps, i.e., the nonlocal projections and FFT transformations on GPU with careful implementations to reduce the data exchanges between the CPU and the GPU. Our experience for the molecule with as many as 512 atoms is also shown.
This work is supported in part by NSF of China (11071047), Science and Technology Commission of Shanghai Municipality (09ZR1401900)
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Canning A (2008) Scalable parallel 3d FFTs for electronic structure codes. In: Palma J, Amestoy P, Daydé M, Mattoso M, Lopes J (eds) High performance computing for computational science—VECPAR 2008, vol 5336. Springer, Berlin, pp 280–286
Chen Y, Cui X, Mei H (2010) Large-scale FFT on GPU clusters. In: Proceedings of the 23rd international conference on supercomputing
Kleinman L, Bylander DM (1982) Efficacious form for model pseudopotentials. Phys Rev Lett 48(20):1425–1428
Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140(4):1133–1137
Maimaitijiang Y, Wee HC, Roula A, Watson S, Patz R, Williams RJ (2009) Evaluation of parallel FFT implementations on GPU and multi-core PCs for magnetic induction tomography. In: IFMBE Proceedings, vol 25/4. Springer, Berlin, pp 1889–1892
Martin RM (2004) Electronic structure: basic theory and practical methods. Cambridge University Press, Cambridge
Ufimtsev IS, Martinez TJ (2008) Graphical processing units for quantum chemistry. Comput Sci Eng 10(6):26–34
Volkov V, Demmel JW (2008) Benchmarking GPUs to tune dense linear algebra. In: Proceedings of the 2008 ACM/IEEE conference on supercomputing IEEE Press. Piscataway, pp 1–11
Wang L-W (2006) A survey of codes and algorithms used in nersc material science allocations. LBNL Report 61051, Lawrence Berkeley National Laboratory
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Appendices
CUDA Source Code for CUBLAS
CUDA Source Code of Data Mapping for CUFFT
Rights and permissions
Copyright information
© 2013 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Wu, Y., Jia, W., Wang, LW., Gao, W., Wang, L., Chi, X. (2013). GPU Tuning for First-Principle Electronic Structure Simulations. In: Yuen, D., Wang, L., Chi, X., Johnsson, L., Ge, W., Shi, Y. (eds) GPU Solutions to Multi-scale Problems in Science and Engineering. Lecture Notes in Earth System Sciences. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-16405-7_14
Download citation
DOI: https://doi.org/10.1007/978-3-642-16405-7_14
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-16404-0
Online ISBN: 978-3-642-16405-7
eBook Packages: Earth and Environmental ScienceEarth and Environmental Science (R0)