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GTC ON-DEMAND

Quantum Chemistry
Presentation
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Experiences Using OpenACC to port the CCSD(T) Computational Chemistry Method in GAMESS on Blue Waters
Abstract:

The distributed shared-memory implementation of the coupled-cluster singles and doubles with perturbative triples algorithm, CCSD(T), in the GAMESS chemistry package was ported to the GPU using the directive-based OpenACC standard. The focus of this port was to achieve maximum strong-scaling performance for small molecular systems (

 
Topics:
Quantum Chemistry, Programming Languages, Tools & Libraries
Type:
Talk
Event:
GTC Silicon Valley
Year:
2013
Session ID:
S3506
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