Computational Chemistry at the Petascale: Are We There Yet?

Conference · Sat Aug 01 04:00:00 EDT 2009

OSTI ID:967121

Harrison, Robert J. ^[1]; Apra, Edoardo ^[1]; Shelton Jr, William ^[1]; Tipparaju, Vinod ^[1]; Mayagoitia, Alvaro ^[1]

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1. ORNL

The field of electronic structure is struggling to get efficient parallel implementation on Petascaleclass hardware. One notable exception has been the achievement of Qbox, a planewavepseudopotential electronic structure code that obtained a performance of 207 TFlops on aBlueGene/L computer.Qbox makes use of the message-passing MPI library for parallelization. Instead, NWChemmakes use of the Global Arrays library; this allows the software developer to reach a high levelof abstraction and, at the same time, to use one-sided communication to efficiently exploitthe network hardware. In the remainder of the paper, we will discuss recent benchmarksand scientic results obtained with NWChem on a parallel computer whose theoretical peakperformance is in excess of 1 PFlops.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 967121
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
97 MATHEMATICS AND COMPUTING
99 GENERAL AND MISCELLANEOUS
BENCHMARKS
COMPUTER CALCULATIONS
DATA TRANSMISSION
ELECTRONIC STRUCTURE
N CODES
PARALLEL PROCESSING
PERFORMANCE
Q CODES