SC Conference - Activity Details

Computational Quality of Service in Quantum Chemistry

Joseph Kenny  (Sandia National Laboratories)
Kevin Huck  (University of Oregon)
Li Li  (Argonne National Laboratory)
Lois Curfman McInnes  (Argonne National Laboratory)
Heather Netzloff  (Ames Laboratory)
Boyana Norris  (Argonne National Laboratory)
Meng-Shiou Wu  (Ames Laboratory)
Posters Session
Tuesday,  05:15PM - 07:00PM
Room Rotunda Lobby
Component interfaces, as advanced by the Common Component Architecture (CCA) Forum, enable easy access to software packages. A recent focus of the CCA Forum has been adding support for computational quality of service (CQoS): automatic composition, substitution and dynamic reconfiguration. Several quantum chemistry developers (GAMESS, MPQC and NWChem) have adopted CCA components, creating shared capabilities and infrastructure. These computations require many algorithmic and hardware configuration options, including the configuration of processing elements (nodes, processors/sockets and cores); typical educated guesses or trial and error result in erratic performance and efficiency. This situation is driving the development of a flexible CQoS approach for quantum chemistry applications. Our approach uses a general CQoS database component to create a training database containing timing results and metadata for a range of calculations. Once this database is populated, the chemistry CQoS component uses general CQoS infrastructure analysis capabilities to provide appropriate configuration for a new calculation.
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