Abstract
VASP (Vienna Ab initio Simulation Package) is a prevalent first-principle software framework. It is so widely used that its runtime usually dominates the usage of current supercomputers. The porting and optimization of VASP to the Sunway TaihuLight supercomputer, a newly heterogeneous many-core platform based on SW26010 CPU, becomes of great importance. In this paper, we focus on the challenges in porting and optimizing VASP on the SW26010 CPU. Optimizations on three types of time-consuming kernels, which include matrix operations, FFT, and certain domain-specific computing primitives, are carried out base on thorough performance profiling. The experimental results are shown by the case of RELAX, where speedup of 2.90x and 4.48x is sustained respectively for both of the iterative diagonalization methods in VASP, RMM-DIIS (RMM) and block Davidson (DAV).
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Fu, H., Liao, J., Yang, J., et al.: The Sunway TaihuLight supercomputer: system and applications. Sci. China: Inf. Sci. 59(7), 1–16 (2016)
Yang, C., Xue, W., Fu, H., et al.: 10 m-core scalable fully-implicit solver for non hydrostatic atmospheric dynamics. In: Proceedings of SC16. ACM, Salt Lake City (2016)
Fu, H., He, C., Chen, B., et al.: 18.9-pops nonlinear earthquake simulation on Sunway TaihuLight: enabling depiction of 18-Hz and 8-meter scenarios. In: Proceedings of SC17, Denver, CO, USA (2017)
About VASP. http://www.vasp.at/index.php/about-vasp/59-about-vasp. Accessed 23 May 2018
Maintz, S., Eck, B., Dronskowski, R.: Speeding up plane-wave electronic-structure calculations using graphics-processing units. Comput. Phys. Commun. 182, 1421–1427 (2011)
Hutchinson, M., Widom, M.: VASP on a GPU: application to exact-exchange calculations of the stability of elemental boron. Comput. Phys. Commun. 183, 1422–1426 (2012)
Hacene, M., Anciaux-Sedrakian, A., Rozanska, X., et al.: Accelerating VASP electronic structure calculations using graphic processing units. J. Comput. Chem. 33, 2581–2589 (2012)
Zhao, Z.J., Marsman, M., Wende, F., Kim, J.: Performance of hybrid MPI/OpenMP VASP on cray XC40 based on intel knights landing many integrated core architecture. In: CUG Conference Proceedings (2017)
Algorithms used in VASP calculate electronic groundstate. https://cms.mpi.univie.ac.at/vasp/vasp/Algorithms_used_in_VASP_calculate_electronic_groundstate.html. Accessed 23 May 2018
Kresse, G., Furthmuller, J.: Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996)
Wende, F., Marsman, M., Zhao, Z., et al.: Porting VASP from MPI to MPI+OpenMP [SIMD]. In: de Supinski, B., Olivier, S., Terboven, C., Chapman, B., Müller, M. (eds.) IWOMP 2017. LNCS, vol. 10468, pp. 107–122. Springer, Heidelberg (2017). https://doi.org/10.1007/978-3-319-65578-9_8
Tuning VASP: Fast Fourier Transforms. https://www.nsc.liu.se/~pla/blog/2013/01/10/tuning-ffts/. Accessed 23 May 2018
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Li, L., Sun, Q., Liu, X., Wu, C., Zhao, H., Zhang, C. (2018). Porting and Optimizing VASP on the SW26010. In: Hu, T., Wang, F., Li, H., Wang, Q. (eds) Algorithms and Architectures for Parallel Processing. ICA3PP 2018. Lecture Notes in Computer Science(), vol 11338. Springer, Cham. https://doi.org/10.1007/978-3-030-05234-8_3
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DOI: https://doi.org/10.1007/978-3-030-05234-8_3
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