[Host10] Upcoming webinar: Refactoring EXAALT MD for Emerging Architectures

[IDEAS Project Outreach Lead]

The next webinar in the HPC Best Practices (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=4af4f074fc&e=b9db70c2a7) series is:
Refactoring EXAALT MD for Emerging Architectures
1:00-2:00 ET
Wednesday January 15, 2020
Presenters: Aidan Thompson (Sandia National Laboratories), Stan Moore (Sandia National Laboratories), and Rahulkumar Gayatri (National Energy Research Scientific Computing Center)

Description: As part of the DOE Exascale Computing Project, members of the EXAALT project are working to increase the accuracy, time, and length scales of molecular dynamics simulations of materials for fusion energy. Simulations rely on the SNAP machine-learning interatomic potential to accurately capture material properties. The SNAP kernel recursively evaluates a set of complex polynomial functions, requiring many deeply nested loops with irregular loop bounds. Last year, a worrisome trend in the SNAP force kernel was identified. With each new generation of emerging architectures, performance relative to theoretical peak was decreasing, particularly on GPUs. This webinar will discuss the approach used to rewrite the SNAP kernel from the ground up, using more compact memory representation, refactoring the main loop, using sub-kernels to reduce pressure on GPU threads, and improving coalesced memory accesses on the GPU. This work has enabled a spectacular increase of roughly 10x in
performance over the baseline implementation of the SNAP benchmark running on NVIDIA V100 GPUs. Extrapolated to the full machine, this predicts an increase of over 100x in the Figure of Merit over the baseline on the ALCF/Mira system, putting EXAALT on track to meeting, and even exceeding performance targets on exascale systems. The webinar will emphasize key strategies and lessons learned in code transitions for emerging architectures.
Participation is free, but registration is required.
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For previous webinars, please visit our web site (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=b8140965d0&e=b9db70c2a7) .
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.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=e24660363a&e=b9db70c2a7) webinar series is presented by the IDEAS Productivity (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=56d62a5371&e=b9db70c2a7) project, in partnership with the Argonne Leadership Computing Facility (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=075574aeab&e=b9db70c2a7) (ALCF), National Energy Research Scientific Computing Center (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=ca61f1c8be&e=b9db70c2a7) (NERSC), Oak Ridge Leadership Computing Facility (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=961c4b91c5&e=b9db70c2a7) (OLCF), and the DOE Exascale Computing Project (https://ideas-productivity.us16.list-manage.com/track/click?u=5438ff2caf2456f6ec49ebfbf&id=e11629009c&e=b9db70c2a7) (ECP).

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