This report on the second release of the MAX software provides detailed information on the activities and resulting advancements in performance optimisation on various computing platforms. A special section is devoted to our effort to introduce a more homogeneous performance metric useful to monitor the progress of our work. We outline the general challenges we face and our strategy for the presentation of the performance of complex codes. The work on the codes is presented afterwards taking some of these ideas already into account. In comparison to the last report, the adaptation of our codes to new, heterogeneous in particular, HPC systems like e.g. Marconi-100 has been a main target of our work. This should be considered as an important step towards similar activities ready to start on the upcoming European pre-exascale machines as soon as they become available. While each code deals with slightly different challenges, the common goal to increase the performance on these different computing architectures is a unifying theme throughout this report. Much of our activity can be seen as providing and implementing the necessary performance to the modules and libraries of WP1 and the new functionality of WP3. Consequently, the release of the codes which this report partly documents is a joint effort with these WPs.

D2.2 Second release of MAX software: Report on performance achieved

Stefano Baroni;Pietro Delugas;Stefano de Gironcoli;Andrea Ferretti;Paolo Giannozzi;Nicola Spallanzani
2020

Abstract

This report on the second release of the MAX software provides detailed information on the activities and resulting advancements in performance optimisation on various computing platforms. A special section is devoted to our effort to introduce a more homogeneous performance metric useful to monitor the progress of our work. We outline the general challenges we face and our strategy for the presentation of the performance of complex codes. The work on the codes is presented afterwards taking some of these ideas already into account. In comparison to the last report, the adaptation of our codes to new, heterogeneous in particular, HPC systems like e.g. Marconi-100 has been a main target of our work. This should be considered as an important step towards similar activities ready to start on the upcoming European pre-exascale machines as soon as they become available. While each code deals with slightly different challenges, the common goal to increase the performance on these different computing architectures is a unifying theme throughout this report. Much of our activity can be seen as providing and implementing the necessary performance to the modules and libraries of WP1 and the new functionality of WP3. Consequently, the release of the codes which this report partly documents is a joint effort with these WPs.
2020
Istituto Nanoscienze - NANO - Sede Secondaria Modena
Istituto Officina dei Materiali - IOM -
Rapporto intermedio di progetto
MaX
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.14243/515850
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