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

Nichols A. Romero, C. Glinsvad, A. H. Larsen, Jussi Enkovaara, Sameer Shende, Vitali A. Morozov, Jens 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 - Practice and Experience, 27(1):69-93, 2015. [doi]

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