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GTC ON-DEMAND

HPC and Supercomputing
Presentation
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Petascale Molecular Dynamics Simulations from Titan to Summit
Abstract:

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.

 
Topics:
HPC and Supercomputing, Computational Biology & Chemistry
Type:
Talk
Event:
GTC Silicon Valley
Year:
2017
Session ID:
S7539
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