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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:
The highly parallel molecular dynamics code NAMD was chosen in 2006 as a target application for the NSF petascale supercomputer now know as Blue Waters. NAMD was also one of the first codes to run on a GPU cluster when G80 and CUDA were introduced in 2007. When Blue Waters entered production in 2013, the first breakthrough it enabled was the complete atomic structure of the HIV capsid through calculations using NAMD, featured on the cover of Nature. How do the GPU-accelerated Cray XK7 Blue Waters and ORNL Titan machines compare to CPU-based platforms for a 64-million-atom virus simulation? Come learn the opportunities and pitfalls of taking GPU computing to the petascale and the importance of CUDA 5.5 and Kepler features in combining multicore host processors and GPUs in a legacy message-driven application.
 
Topics:
HPC and Supercomputing, Molecular Dynamics
Type:
Talk
Event:
GTC Silicon Valley
Year:
2014
Session ID:
S4394
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