Argonne National Laboratory

Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA

TitleScaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA
Publication TypeConference Paper
Year of Publication2015
AuthorsSi, M, Pena, AJ, Hammond, J, Balaji, P, Ishikawa, Y
Conference NameCCGrid 2015
Date Published05/2015
PublisherIEEE
Conference LocationShenzhen
Other NumbersANL/MCS-P5312-0315
AbstractNWChem is one of the most widely used computational chemistry application suites for chemical and biological systems. Despite its vast success, the computational efficiency of NWChem is still low. This is especially true in higher accuracy methods such as the CCSD(T) coupled cluster method, where it currently achieves a mere 50% computational efficiency when run at large scales. In this paper, we demonstrate the most computationally efficient scaling of NWChem CCSD(T) to date, and use it to solve large water clusters. We use our recently proposed process-based asynchronous progress framework for MPI RMA, called Casper, to scale the computation on water clusters at near-100% computational efficiency on up to 12288 cores.  
URLhttp://ieeexplore.ieee.org/xpl/articleDetails.jsp?arnumber=7152563&punumber%3D7152188%26filter%3DAND%28p_IS_Number%3A7152455%29%26pageNumber%3D5
DOI10.1109/CCGrid.2015.48
PDFhttp://www.mcs.anl.gov/papers/P5312-0315.pdf