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 27, 69 - 93 (2014)

Design and performance characterization of electronic structure calculations on massively parallel supercomputers: a case study of GPAW on the Blue Gene/P architecture

Romero, N.A., Glinsvad, C., Larsen, A.H., Enkovaara, J., Shende, S., Morozov, V.A., Mortensen, J.J.

Density function theory (DFT) is the most widely employed electronic structure method because of 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.

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Doi
http://dx.doi.org/10.1002/cpe.3199

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