MSA Seminar: Quantum Espresso

Modular Supercomputing Architectures Seminar

Speaker: 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.

This seminar is also offered via DFNconf:

Meeting Room Name: MSA-Seminar
Meeting Room Number: 97983314