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N. A. Romero, C. Glinsvad, A. H. Larsen, J. Enkovaara, S. Shende, V. A. Morozov, and J. J. Mortensen, "Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture", Concurrency and Computation: Practice and Experience, Dec. 2013, DOI: 10.1002/cpe.3199, John Wiley and Sons.

Keywords: GPAW, electronic structure, DFT, Blue Gene, massive parallelization, high-performance computing, TAU

Density function theory (DFT) is the most widely employed electronic structure method due to its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community’s ability to study larger system sizes. Ground-state DFT calculations on ∼103 valence electrons using traditional O(N3) algorithms can be routinely performed on present-day supercomputers. The performance characteristics of these massively parallel DFT codes on >104 computer cores are not well understood. The GPAW code was ported an optimized for the Blue Gene/P architecture. We present our algorithmic parallelization strategy and interpret the results for a number of benchmark test cases.


Created: Mon Dec 3 16:37:16 2001

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