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GTC ON-DEMAND

Quantum Chemistry
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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. How do the GPU-accelerated Cray XK6 Blue Waters and ORNL Titan machines compare to CPU-based platforms for a hundred-million-atom Blue Waters acceptance test? Come learn the opportunities and pitfalls of taking GPU computing to the petascale and the importance of CUDA 5 and Kepler features in combining multicore host processors and GPUs in a legacy message-driven application.

 
Topics:
Quantum Chemistry, HPC and Supercomputing
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3272
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