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GTC ON-DEMAND

HPC and Supercomputing
Presentation
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GPUs Unleashed: Analysis of Petascale Molecular Simulations with VMD
Abstract:

We'll showcase recent successes in the use of GPUs to accelerate challenging molecular simulation analysis tasks on the latest NVIDIA?Tesla?P100 GPUs on both Intel and IBM/OpenPOWER hardware platforms, and large-scale runs on petascale computers such as Titan and Blue Waters. We'll highlight the performance benefits obtained from die-stacked memory on the Tesla P100, the NVIDIA NVLink# interconnect on the IBM "Minsky" platform, and the use of NVIDIA CUDA?just-in-time compilation to increase the performance of data-driven algorithms. We will present results obtained with OpenACC parallel programming directives, current challenges, and future opportunities. Finally, we'll describe GPU-accelerated machine learning algorithms for tasks such as clustering of structures resulting from molecular dynamics simulations.

 
Topics:
HPC and Supercomputing, Accelerated Data Science, Computational Biology & Chemistry
Type:
Talk
Event:
GTC Silicon Valley
Year:
2017
Session ID:
S7382
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