Computational Chemistry at the Petascale: Are We There Yet?
- 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 Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-00OR22725
- OSTI ID:
- 967121
- Resource Relation:
- Conference: SCIDAC 2009 Conference - San Diego, California, United States of America - 6/14/2009 12:00:00 AM-6/18/2009 12:00:00 AM
- Country of Publication:
- United States
- Language:
- English
Similar Records
Quantum Monte Carlo Endstation for Petascale Computing
NWChem: scalable parallel computational chemistry