Materials Design Toward the Exascale: Porting Electronic Structure Community Codes to GPUs
, CNR - Nanoscience Institute
, International School for Advanced Studies (SISSA)
Materials are crucial to science and technology, and connected to major societal challenges ranging from energy and environment to information and communication, and manufacturing. Electronic structure methods have become key to materials simulations, allowing scientists to study and design new materials before running actual experiments. The MaX Centre of Excellence — Materials design at the eXascale — is devoted to enable materials modeling at the frontiers of the current and future HPC architectures. MaX's action focuses on popular open-source community codes in the electronic structure field (Quantum ESPRESSO, Yambo, Siesta, Fleur, CP2K, and BigDFT). We'll discuss the performance and portability of MaX flagship codes, with a special focus on GPU accelerators. Porting on GPUs has been demonstrated (all codes released as GPU-ready) following diverse strategies to address both performance and maintainability, while keeping the community engaged.