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GTC ON-DEMAND

Computational Biology & Chemistry
Presentation
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Accelerating Molecular Modeling Tasks on Desktop and Pre-Exascale Supercomputers
Abstract:
We'll showcase recent successes in the use of GPUs to accelerate challenging molecular simulation analysis tasks on the latest Volta-based Tesla V100 GPUs on both Intel and IBM/OpenPOWER hardware platforms, and with large scale runs on petascale computers such as ORNL Summit. We'll highlight the performance benefits obtained from die-stacked memory on Tesla V100, the NVLink interconnect on the IBM OpenPOWER platforms, and the use of advanced features of CUDA, Volta's new Tensor units, and just-in-time compilation to increase the performance of key analysis algorithms. We'll 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:
Computational Biology & Chemistry, HPC and Supercomputing
Type:
Talk
Event:
GTC Silicon Valley
Year:
2018
Session ID:
S8709
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