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2017 GTC San Jose

S7539 - Petascale Molecular Dynamics Simulations from Titan to Summit

Session Speakers
Session Description

The highly parallel molecular dynamics code NAMD is used on the GPU-accelerated Cray XK7 Blue Waters and ORNL Titan machines to perform petascale biomolecular simulations, including a 64-million-atom model of the HIV virus capsid. In 2007, NAMD was one of the first codes to run on a GPU cluster, and it's now being prepared for the ORNL Summit supercomputer, which will feature IBM Power9 CPUs, NVIDIA GPUs, and the NVLink CPU-GPU interconnect. Learn the opportunities and pitfalls of taking GPU computing to the petascale, along with recent NAMD performance advances and early results from the Summit Power8+/P100 "Minsky" development cluster.


Additional Session Information
Intermediate
Talk
Computational Chemistry HPC and Supercomputing
Government / National Labs Higher Education / Research
50 minutes
Session Schedule