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, Christian Glinsvad, Ask Hjorth Larsen, Jussi Enkovaara, Sameer Shende, Vitali Morozov, Jens Jørgen Mortensen · Concurrency and Computation Practice and Experience · 2013
SUMMARY 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 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.Copyright © 2013 John Wiley & Sons, Ltd.