Component-based software for high-performance scientific computing

Alexeev, Yuri; Allan, Benjamin A.; Armstrong, Robert C.; Bernholdt, David E.; Dahlgren, Tamara L.; Gannon, Dennis; Janssen, Curtis L.; Kenny, Joseph P.; Krishnan, Manojkumar; Kohl, James Arthur; Kumfert, G; McInnes, Lois Curfman; Nieplocha, Jarek; Parker, Steven G.; Rasmussen, C. E.; Windus, Theresa L.

doi:10.1088/1742-6596/16/1/073

Cited by 6 publications

(4 citation statements)

References 5 publications

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“…4 This policy is able to maintain those levels while keeping overhead relatively low compared to the Always policy. However, the implementation is not able to keep the overhead below the user-specified limit in the presence of large percentages of constant-time contracts, as illustrated in Figure 5.8.…”

Section: Overall Resultsmentioning

confidence: 99%

“…Both use sampling as an alternative to the traditional enforcement strategies described in Section 2. 4. While sampling is typically used to characterize the behavior of systems [8], it has also been used for other purposes such as scheduling [75,146], network tuning [123], and operating system tuning [155].…”

Section: Related Workmentioning

confidence: 99%

“…Grassroots efforts begun in the late 1990's by the Common Component Architecture (CCA) Forum [4,7,16,31] seek to bring component-based software engineering to the high-performance scientific computing community. The CCA Forum has since adopted the Scientific Interface Definition Language (SIDL) for its interface specifications and the rest of the Babel toolkit -discussed in Chapter 3 -for generating programming language interoperability middleware [111].…”

Section: Introductionmentioning

confidence: 99%

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Performance-Driven Interface Contract Enforcement for Scientific Components

Dahlgren

2008

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Section: Overall Resultsmentioning

confidence: 99%

Section: Related Workmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Performance-Driven Interface Contract Enforcement for Scientific Components

Dahlgren

2008

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“…An implementation of the linear algebra Factory by the Global Arrays or PETSc software packages, with an implementation of the QC model Factory and the integral evaluator Factory by the NWChem, MPQC or GAMESS packages, can be used for maximum performance for a given problem and a computational environment. The componentization of quantum chemistry software has been successfully used − to implement multilevel parallel calculations, to enable relativistic computations by providing access to an alternative integral library, to tie quantum chemical calculations to the computational quality of service framework, and to provide access to the NWChem implementation of the quantum mechanics/molecular mechanics (QM/MM) method.…”

Section: Component Architecture and Chemistrymentioning

confidence: 99%

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

Gaenko

Windus

Sosonkina

et al. 2012

J. Chem. Theory Comput.

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The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. ABSTRACT:The design and development of scientific software components to provide an interface to the effective fragment potential (EFP) methods are reported. Multiscale modeling of physical and chemical phenomena demands the merging of software packages developed by research groups in significantly different fields. Componentization offers an efficient way to realize new high performance scientific methods by combining the best models available in different software packages without a need for package readaptation after the initial componentization is complete. The EFP method is an efficient electronic structure theory based model potential that is suitable for predictive modeling of intermolecular interactions in large molecular systems, such as liquids, proteins, atmospheric aerosols, and nanoparticles, with an accuracy that is comparable to that of correlated ab initio methods. The developed components make the EFP functionality accessible for any scientific component-aware software package. The performance of the component is demonstrated on a protein interaction model, and its accuracy is compared with results obtained with coupled cluster methods.

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Performance-Driven Interface Contract Enforcement for Scientific Components

Dahlgren

Component-Based Software Engineering

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Component-based software for high-performance scientific computing

Cited by 6 publications

References 5 publications

Performance-Driven Interface Contract Enforcement for Scientific Components

Performance-Driven Interface Contract Enforcement for Scientific Components

Design and Implementation of Scientific Software Components to Enable Multiscale Modeling: The Effective Fragment Potential (QM/EFP) Method

Performance-Driven Interface Contract Enforcement for Scientific Components

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