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NVIDIA GTC San Jose 2017

S7382 - GPUs Unleashed: Analysis of Petascale Molecular Simulations with VMD

Session Speakers
Session Description

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.

Additional Session Information
Intermediate
Talk
HPC and Supercomputing, Computational Chemistry, Accelerated Analytics
Healthcare & Life Sciences, Higher Education / Research
50 minutes
Session Schedule