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Title: Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures

Abstract

Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication bottleneck and provided from 2- to 5-fold speedup in the CCSD iteration time depending on the problem size and available memory. Sustained 0.60 petaflop/sec performance on CCSD(T) calculation has been obtained on NCSA Blue Waters. This number included all stages of the calculation from initialization till termination, iterative computation of single and double excitations, and perturbative accounting for triple excitations. In the section of perturbative triples alone, the computation maintained 1.18 petaflop/sec performance level. CCSD computations have been performed on Guanine-Cytosine deoxydinucleotide monophosphate (GC-dDMP) to probe the conformational energy difference in DNA single strand in A- and B-conformations. The computation revealed significant discrepancy between CCSD and classical force fields in prediction of relative energy of A- and B-conformations of GC-dDMP.

Authors:
; ; ; ; ; ; ;
Publication Date:
Research Org.:
Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
Sponsoring Org.:
USDOE
OSTI Identifier:
1168876
Report Number(s):
PNNL-SA-99193
48197; KP1704020
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Theory and Computation, 10(10):4307-4316
Country of Publication:
United States
Language:
English
Subject:
CCSD; NWChem; Coupled cluster singles and doubles; NCSA; calculations; computations; excitations; Environmental Molecular Sciences Laboratory

Citation Formats

Anisimov, Victor, Bauer, Gregory H., Chadalavada, Kalyana, Olson, Ryan M., Glenski, Joseph W., Kramer, William T., Apra, Edoardo, and Kowalski, Karol. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures. United States: N. p., 2014. Web. doi:10.1021/ct500404c.
Anisimov, Victor, Bauer, Gregory H., Chadalavada, Kalyana, Olson, Ryan M., Glenski, Joseph W., Kramer, William T., Apra, Edoardo, & Kowalski, Karol. Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures. United States. doi:10.1021/ct500404c.
Anisimov, Victor, Bauer, Gregory H., Chadalavada, Kalyana, Olson, Ryan M., Glenski, Joseph W., Kramer, William T., Apra, Edoardo, and Kowalski, Karol. Thu . "Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures". United States. doi:10.1021/ct500404c.
@article{osti_1168876,
title = {Optimization of the Coupled Cluster Implementation in NWChem on Petascale Parallel Architectures},
author = {Anisimov, Victor and Bauer, Gregory H. and Chadalavada, Kalyana and Olson, Ryan M. and Glenski, Joseph W. and Kramer, William T. and Apra, Edoardo and Kowalski, Karol},
abstractNote = {Coupled cluster singles and doubles (CCSD) algorithm has been optimized in NWChem software package. This modification alleviated the communication bottleneck and provided from 2- to 5-fold speedup in the CCSD iteration time depending on the problem size and available memory. Sustained 0.60 petaflop/sec performance on CCSD(T) calculation has been obtained on NCSA Blue Waters. This number included all stages of the calculation from initialization till termination, iterative computation of single and double excitations, and perturbative accounting for triple excitations. In the section of perturbative triples alone, the computation maintained 1.18 petaflop/sec performance level. CCSD computations have been performed on Guanine-Cytosine deoxydinucleotide monophosphate (GC-dDMP) to probe the conformational energy difference in DNA single strand in A- and B-conformations. The computation revealed significant discrepancy between CCSD and classical force fields in prediction of relative energy of A- and B-conformations of GC-dDMP.},
doi = {10.1021/ct500404c},
journal = {Journal of Chemical Theory and Computation, 10(10):4307-4316},
number = ,
volume = ,
place = {United States},
year = {Thu Sep 04 00:00:00 EDT 2014},
month = {Thu Sep 04 00:00:00 EDT 2014}
}