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GTC ON-DEMAND

HPC and Supercomputing
Presentation
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Attacking HIV with Petascale Molecular Dynamics Simulations on Titan and Blue Waters
Abstract:

Come learn the opportunities and pitfalls of taking GPU computing to the petascale. 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 capsid. In 2007, NAMD was one of the first codes to run on a GPU cluster, and it is now being prepared for the 2017 ORNL Summit supercomputer, which will feature IBM POWER9 CPUs, NVIDIA Volta GPUs, and the NVLink CPU-GPU interconnect. We'll discuss the importance of CUDA and Kepler/Maxwell features in combining multicore host processors and GPUs in a legacy message-driven application, and the promise of remote graphics for improving productivity and accessibility in petascale biology.

 
Topics:
HPC and Supercomputing, Computational Biology & Chemistry, Press-Suggested Sessions: HPC & Science
Type:
Talk
Event:
GTC Silicon Valley
Year:
2016
Session ID:
S6361
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