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DTSTAMP:20210916T132452Z
LOCATION:Michel Mayor
DTSTART;TZID=Europe/Stockholm:20210708T120000
DTEND;TZID=Europe/Stockholm:20210708T123000
UID:submissions.pasc-conference.org_PASC21_sess157_msa355@linklings.com
SUMMARY:Materials Design Towards the Exascale: Porting Electronic Structur
 e Community Codes to GPUs
DESCRIPTION:Minisymposium\n\nMaterials Design Towards the Exascale: Portin
 g Electronic Structure Community Codes to GPUs\n\nFerretti\n\nMaterials ar
 e crucial to science and technology, and connected to major societal chall
 enges ranging from energy and environment, to information and communicatio
 n, and manufacturing. Electronic structure methods have become key to mete
 rials simulations, allowing scientists to study and design new materials b
 efore running  actual experiments. The MaX Centre of Excellence - Mat
 erials design at the eXascale - is devoted to enable materials modelling a
 t the frontiers of the current and future HPC architectures.  MaX's a
 ction focuses on popular open source community codes in the electronic str
 ucture field (Quantum ESPRESSO, Yambo, Siesta, Fleur, CP2K, BigDFT). This 
 presentation aims at discussing the performance and portability of MaX fla
 gship codes with a special focus on GPU accelerators. The porting on GPUs 
 has been demonstrated (all codes released as  GPU-ready) following di
 verse strategies to address both performance and  maintainability, wh
 ile keeping the commnity engaged.\n\nDomain: Chemistry and Materials, Clim
 ate and Weather, Physics, Solid Earth Dynamics, Life Sciences, Engineering
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