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2018 | OriginalPaper | Chapter

Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory

Authors: Uliana Alekseeva, Gregor Michalicek, Daniel Wortmann, Stefan Blügel

Published in: Euro-Par 2018: Parallel Processing

Publisher: Springer International Publishing

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Abstract

A hybrid MPI+OpenMP parallelization strategy has been implemented into the density functional theory code FLEUR. Based on the full-potential linearized augmented plane-wave (FLAPW) method, FLEUR is a well-established all-electron code specialized on the simulation of materials properties of crystalline bulk solids and surfaces with significant electronic and magnetic complexity. Developed in over 30 years the Fortran implementation included two layers of MPI-based distributed memory parallelization that serves as a reference for our work. The revised code version shows superior performance, improved scalability and thereby opens the path to exploit current and future high performance computing architectures efficiently. Multiple threads per MPI process can be utilized by interfacing with optimized linear algebra subroutines from the BLAS and LAPACK libraries as well as in code sections with explicit OpenMP statements. We demonstrate that the additional multithreading helps to avoid the communication induced scalability limit of the pure-MPI version and simultaneously boosts the single node-performance on current multi-core systems. This enables FLEUR calculations for unit cells with over 1000 atoms to simulate extended defects, surfaces and disordered solids.
Literature
5.
go back to reference Andersen, O.K.: Linear methods in band theory. Phys. Rev. B 12, 3060–3083 (1975) CrossRef Andersen, O.K.: Linear methods in band theory. Phys. Rev. B 12, 3060–3083 (1975) CrossRef
6.
go back to reference Arfken, G.: The Addition Theorem for Spherical Harmonics, pp. 693–695. Academic Press, Orlando (1985) Arfken, G.: The Addition Theorem for Spherical Harmonics, pp. 693–695. Academic Press, Orlando (1985)
7.
go back to reference Ashcroft, N.W., Mermin, N.D.: Solid State Physics. Holt, Rinehart and Winston, New York (1976) MATH Ashcroft, N.W., Mermin, N.D.: Solid State Physics. Holt, Rinehart and Winston, New York (1976) MATH
8.
go back to reference Blügel, S., Bihlmayer, G.: Full-potential linearized augmented planewave method. In: Grotendorst, J., Blüel, S., Marx, D. (eds.) Computational Nanoscience: Do It Yourself! NIC Series. vol. 31, pp. 85–129. John von Neumann Institute for Computing, Jülich (2006) Blügel, S., Bihlmayer, G.: Full-potential linearized augmented planewave method. In: Grotendorst, J., Blüel, S., Marx, D. (eds.) Computational Nanoscience: Do It Yourself! NIC Series. vol. 31, pp. 85–129. John von Neumann Institute for Computing, Jülich (2006)
10.
go back to reference Jones, R.O.: Density functional theory: its origins, rise to prominence, and future. Rev. Mod. Phys. 8, 897–923 (2015) MathSciNetCrossRef Jones, R.O.: Density functional theory: its origins, rise to prominence, and future. Rev. Mod. Phys. 8, 897–923 (2015) MathSciNetCrossRef
11.
go back to reference Koelling, D.D., Arbman, G.O.: Use of energy derivative of the radial solution in an augmented plane wave method: application to copper. J. Phys. F: Metal Phys. 5, 2041–2054 (1975) CrossRef Koelling, D.D., Arbman, G.O.: Use of energy derivative of the radial solution in an augmented plane wave method: application to copper. J. Phys. F: Metal Phys. 5, 2041–2054 (1975) CrossRef
12.
go back to reference Kohn, W., Sham, L.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965) MathSciNetCrossRef Kohn, W., Sham, L.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965) MathSciNetCrossRef
13.
go back to reference Marek, A., et al.: The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. J. Phys.: Condens. Matter 26, 213201 (2014) Marek, A., et al.: The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. J. Phys.: Condens. Matter 26, 213201 (2014)
14.
go back to reference Napoli, E.D., et al.: High-performance generation of the hamiltonian and overlap matrices in FLAPW methods. Comput. Phys. Commun. 211, 61–72 (2017) CrossRef Napoli, E.D., et al.: High-performance generation of the hamiltonian and overlap matrices in FLAPW methods. Comput. Phys. Commun. 211, 61–72 (2017) CrossRef
15.
go back to reference Poulson, J., et al.: Elemental: a new framework for distributed memory dense matrix computations. ACM Trans. Math. Soft. 39, 1–24 (2013) MathSciNetCrossRef Poulson, J., et al.: Elemental: a new framework for distributed memory dense matrix computations. ACM Trans. Math. Soft. 39, 1–24 (2013) MathSciNetCrossRef
16.
go back to reference Solca, R., et al.: Efficient implementation of quantum materials simulations on distributed CPU-GPU systems. In: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, Texas, pp. 1–12 (2015) Solca, R., et al.: Efficient implementation of quantum materials simulations on distributed CPU-GPU systems. In: Proceedings of the International Conference for High Performance Computing, Networking, Storage and Analysis, Texas, pp. 1–12 (2015)
17.
go back to reference Supalov, A., Semin, A., Klemm, M., Dahnken, C.: Optimizing HPC Applications with Intel Cluster Tools. Apress Media, Berkely (2014) CrossRef Supalov, A., Semin, A., Klemm, M., Dahnken, C.: Optimizing HPC Applications with Intel Cluster Tools. Apress Media, Berkely (2014) CrossRef
18.
go back to reference Weinert, M., Wimmer, E., Freeman, A.: Total-energy all-electron density functional method for bulk solids and surfaces. Phys. Rev. B 26, 4571–4578 (1982) CrossRef Weinert, M., Wimmer, E., Freeman, A.: Total-energy all-electron density functional method for bulk solids and surfaces. Phys. Rev. B 26, 4571–4578 (1982) CrossRef
19.
go back to reference Wimmer, E., Krakauer, H., Weinert, M., Freeman, A.J.: Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic-structure of molecules and surfaces - O2 molecule. Phys. Rev. B 24, 864–875 (1981) CrossRef Wimmer, E., Krakauer, H., Weinert, M., Freeman, A.J.: Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic-structure of molecules and surfaces - O2 molecule. Phys. Rev. B 24, 864–875 (1981) CrossRef
Metadata
Title
Hybrid Parallelization and Performance Optimization of the FLEUR Code: New Possibilities for All-Electron Density Functional Theory
Authors
Uliana Alekseeva
Gregor Michalicek
Daniel Wortmann
Stefan Blügel
Copyright Year
2018
DOI
https://doi.org/10.1007/978-3-319-96983-1_52

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