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

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 ON3 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.This work has been supported by the Academy of Finland (Project 110013 and the Center of Excellence program) and Tekes MASI-program. We acknowledge support from the Danish Center for Scientific Computing (DCSC). CAMd is sponsored by the Lundbeck Foundation. The research at the University of Oregon was supported by grants DOE ER26057, ER26167, ER26098, and ER26005 from the U.S. Department of Energy, Office of Science. This research used resources of the ALCF at ANL, which is supported by the Office of Science of the U.S. Department of Energy under contract DE-AC02-06CH11357. A.H.L. acknowledges support from the European Research Council Advanced Grant DYNamo (ERC-2010-AdG Proposal No. 267374) and Grupo Consolidado UPV/EHU del Gobierno Vasco (IT578-13).Peer Reviewe