SC Conference - Activity Details

Edoardo Apra  (Oak Ridge National Laboratory)

Robert J. Harrison  (Oak Ridge National Laboratory)

Wibe A. de Jong  (Pacific Northwest National Laboratory)

Alistair Rendell  (Australian National University)

Vinod Tipparaju  (Oak Ridge National Laboratory)

Sotiris Xantheas  (Pacific Northwest National Laboratory)

Tuesday,  04:30PM - 05:00PM

Room E145-146

Water is ubiquitous on our planet and plays an essential role in several key chemical and biological processes. Accurate models for water are crucial in understanding, controlling and predicting the physical and chemical properties of complex aqueous systems. Over the last few years we have been developing a molecular-level based approach for a macroscopic model for water that is based on the explicit description of the underlying intermolecular interactions between molecules in water clusters. As an example of the benchmarks needed for the development of accurate models for the interaction between water molecules, for the most stable structure of (H2O)20 we ran a coupled-cluster calculation on the ORNL's Jaguar petaflop computer that used over 100 TB of memory for a sustained performance of 487 TFLOP/s (double precision) on 96,000 processors, lasting for 2 hours. By this summer we will have studied multiple structures of both (H2O)20 and (H2O)24 and completed basis set and other convergence studies.

The full paper can be found in the ACM Digital Library and IEEE Computer Society