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MSA-Seminar: Quantum Espresso

Modular Supercomputing Architectures Seminar

14.01.2020 15:00 Uhr
14.01.2020 16:00 Uhr
Jülich Supercomputing Centre, Hörsaal, Geb. 16.3, R. 222
Pietro Bonfà, Department of Mathematical, Physical and Computer Sciences, University of Parma

Quantum ESPRESSO is an integrated suite for quantum mechanical materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials and is designed for highly scalable execution with a special focus on maintaining performance portability. It is actively developed by a large team of scientists and HPC experts and has a vast user community.

This talk will present how a 600k-line Fortran community code has been ported to GPUs by focusing in particular on the design choice that allowed to release a fully functional GPU accelerated version that provides substantial speedups on different architectures. Lessons learned from previous porting activities and remaining challenges will conclude the talk.


Dieses Seminar wird auch über DFNconf angeboten:

Name des Meetingraums: MSA-Seminar
Nummer des Meetingraums: 97983314

Um an dem Meeting teilzunehmen, haben Sie mehrere Möglichkeiten, s. Anleitung.