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

1Leadership Computing Facility, Argonne National Laboratory, Argonne, IL 60439, USA 2Center for Individual Nanoparticle Functionality, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark 3Center for Atomic-scale Materials Design, Department of Physics, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark 4Nano-bio Spectroscopy Group and ETSF Scientific Development Center, Departamento de Física de Materiales, Universidad del País Vasco, CSIC–UPV/EHU–MPC and DIPC, Avenida de Tolosa 72, E-20018 San Sebastián, Spain 5CSC IT Center for Science Ltd., P.O. Box 405 FI-02101 Espoo, Finland 6Department of Applied Physics, School of Science, Aalto University, P.O. Box 11100 FI-00076 AALTO, Finland 7Performance Research Laboratory, University of Oregon, Eugene, OR, 97403, USA