Journal article
Design and performance characterization of electronic structure calculations on massively parallel supercomputers: A case study of GPAW on the Blue Gene/P architecture : GPAW CODE ON MASSIVELY PARALLEL SUPERCOMPUTERS
Argonne National Laboratory1
Surface Physics and Catalysis, Department of Physics, Technical University of Denmark2
Department of Physics, Technical University of Denmark3
Computational Atomic-scale Materials Design, Department of Physics, Technical University of Denmark4
Aalto University5
Oregon State University6
Center for Atomic-scale Materials Design, Centers, Technical University of Denmark7
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.
| Language: | English |
|---|---|
| Year: | 2013 |
| Pages: | 69-93 |
| ISSN: | 15320634 and 15320626 |
| Types: | Journal article |
| DOI: | 10.1002/cpe.3199 |
| ORCIDs: | Larsen, Ask Hjorth |
