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Title: Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA

Abstract

NWChem 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.

Authors:
; ; ; ;
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE Office of Science - Office of Advanced Scientific Computing Research
OSTI Identifier:
1335903
DOE Contract Number:
AC02-06CH11357
Resource Type:
Conference
Resource Relation:
Conference: 15th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing, 05/04/15 - 05/07/15, Shenzhen, Guangdong, CN
Country of Publication:
United States
Language:
English

Citation Formats

Si, Min, Peña, Antonio J., Hammond, Jeff, Balaji, Pavan, and Ishikawa, Yutaka. Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA. United States: N. p., 2015. Web. doi:10.1109/CCGrid.2015.48.
Si, Min, Peña, Antonio J., Hammond, Jeff, Balaji, Pavan, & Ishikawa, Yutaka. Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA. United States. doi:10.1109/CCGrid.2015.48.
Si, Min, Peña, Antonio J., Hammond, Jeff, Balaji, Pavan, and Ishikawa, Yutaka. Thu . "Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA". United States. doi:10.1109/CCGrid.2015.48.
@article{osti_1335903,
title = {Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA},
author = {Si, Min and Peña, Antonio J. and Hammond, Jeff and Balaji, Pavan and Ishikawa, Yutaka},
abstractNote = {NWChem 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.},
doi = {10.1109/CCGrid.2015.48},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jan 01 00:00:00 EST 2015},
month = {Thu Jan 01 00:00:00 EST 2015}
}

Conference:
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