[Host10] Upcoming Webinar: Facilitating Electronic Structure Calculations on GPU-based Exascale Platforms

[IDEAS Project Outreach Lead]

The next webinar in the HPC Best Practices (http://ideas-productivity.org/events/hpc-best-practices-webinars/) series is:
Facilitating Electronic Structure Calculations on GPU-based Exascale Platforms
1:00-2:00 ET
Wednesday, April 12, 2023
Presenter: Jean-Luc Fattebert (Oak Ridge National Laboratory)

Description: GPU accelerators offer the prospect of speeding up ab initio molecular dynamics and other large-scale first-principles atomistic simulations. Taking advantage of these devices is, however, not a trivial task given their specificities. Some algorithms struggle, while others thrive with the high level of thread concurrency available on modern GPUs. The PROGRESS and BML libraries, developed within ECP’s Co-design Center for Particle Applications (CoPA) project, allow electronic structure codes to offload their most expensive kernels, with a unified interface for various matrix formats and computer architectures. The webinar will focus on implementations and algorithmic choices made in those libraries, and lessons learned while trying to achieve performance portability on exascale platforms. Specifically, the webinar will discuss eigensolvers and their alternatives, as well as strong scaling in fast time-to-solution in molecular dynamics.
Participation is free, but registration is required. Registrants will also receive an email when the recording of the panel is available.
Register (https://exascaleproject.zoomgov.com/meeting/register/vJIsdu2trz4oHcvHfBiEco7RFJzPWwNfh3E)
Forward to a Friend (https://us16.forward-to-friend.com/forward?u=5438ff2caf2456f6ec49ebfbf&id=529371fffe&e=b9db70c2a7)
Past webinars are archived at our web site (http://ideas-productivity.org/events/hpc-best-practices-webinars/) .  The most recent additions are:
* Our Road to Exascale: Particle Accelerator & Laser-Plasma Modeling (https://ideas-productivity.org/events/hpc-best-practices-webinars/#webinar072)  (March, 2023)
* Openscapes: supporting better science for future us (https://ideas-productivity.org/events/hpc-best-practices-webinars/#webinar071) (January 2023)
* Lab Notebooks for Computational Mathematics, Sciences & Engineering (https://ideas-productivity.org/events/hpc-best-practices-webinars/#webinar070) (December 2022)

To suggest future topics, please email us at IDEASProductivity at gmail.com (mailto:IDEASProductivity at gmail.com) .
The Best Practices for HPC Software Developers (https://ideas-productivity.org/events/hpc-best-practices-webinars/) webinar series is presented by the IDEAS Productivity (http://ideas-productivity.org/) project, in partnership with the Argonne Leadership Computing Facility (http://www.alcf.anl.gov/) (ALCF), National Energy Research Scientific Computing Center (http://www.nersc.gov/) (NERSC), Oak Ridge Leadership Computing Facility (https://www.olcf.ornl.gov/) (OLCF), and the DOE Exascale Computing Project (https://exascaleproject.org/) (ECP).

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