Parallel Processing for<i>Ab Initio</i>Quantum Mechanical Methods

Janssen, Curtis L.; Nielsen, Ida M. B.; Colvin, Michael E.

doi:10.1002/0470845015.cpa001

Cited by 4 publications

(6 citation statements)

References 30 publications

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“…This period has also seen the coming-of-age of parallel computing, with dualprocessor desktop systems being routinely available, and ownership of larger Beowulf clusters or more highly-integrated parallel systems easily accessible to many research groups. Packages such as NWChem [39,40] and MPQC [41][42][43] have been developed largely from scratch for large-scale parallel computing environments, and many other electronic structure packages have been incrementally parallelized, by transformation or rewriting of existing sequential code resulting in parallel-capable code with a wide range of parallel scalability.…”

Section: Introductionmentioning

confidence: 99%

Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

et al. 2006

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As both electronic structure methods and the computers on which they are run become increasingly complex, the task of producing robust, reliable, high-performance implementations of methods at a rapid pace becomes increasingly daunting. In this paper we present an overview of the Tensor Contraction Engine (TCE), a unique effort to address issues of both productivity and performance through automatic code generation. The TCE is designed to take equations for many-body methods in a convenient high-level form and acts like an optimizing compiler, producing an implementation tuned to the target computer system and even to the specific chemical problem of interest. We provide examples to illustrate the TCE approach, including the ability to target different parallel programming models, and the effects of particular optimizations. * This paper is dedicated to Prof. Rodney J. Bartlett on the occasion of his 60 th birthday.

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Section: Introductionmentioning

confidence: 99%

Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

et al. 2006

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“…Along with NWChem [19,20] and GAMESS-US [21], the MPQC [22][23][24] quantum chemistry package implements a model class that provides access to its available theoretical models through the ModelInterface. Each package has a different underlying architecture, however, requiring that each package's factory object perform different tasks to initialize their model object implementation.…”

Section: Uniform Interfacesmentioning

confidence: 99%

A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

Kenny

Janssen

Gordon

et al. 2008

Scientific Programming

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Cutting-edge scientific computing software is complex, increasingly involving the coupling of multiple packages to combine advanced algorithms or simulations at multiple physical scales. Component-based software engineering (CBSE) has been advanced as a technique for managing this complexity, and complex component applications have been created in the quantum chemistry domain, as well as several other simulation areas, using the component model advocated by the Common Component Architecture (CCA) Forum. While programming models do indeed enable sound software engineering practices, the selection of programming model is just one building block in a comprehensive approach to large-scale collaborative development which must also address interface and data standardization, and language and package interoperability. We provide an overview of the development approach utilized within the Quantum Chemistry Science Application Partnership, identifying design challenges, describing the techniques which we have adopted to address these challenges and highlighting the advantages which the CCA approach offers for collaborative development.

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“…The integral interfaces we have developed have been implemented in the Massively Parallel Quantum Chemistry (MPQC) package 27–29. This is currently the only implementation of CCA integral evaluators, though NWChem30, 31 and GAMESS32 implementations are in progress.…”

Section: Implementation and Benchmarkingmentioning

confidence: 99%

Components for integral evaluation in quantum chemistry

Kenny¹,

Janssen²,

Valeev³

et al. 2007

J Comput Chem

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Sharing low-level functionality between software packages enables more rapid development of new capabilities and reduces the duplication of work among development groups. Using the component approach advocated by the Common Component Architecture Forum, we have designed a flexible interface for sharing integrals between quantum chemistry codes. Implementation of these interfaces has been undertaken within the Massively Parallel Quantum Chemistry package, exposing both the IntV3 and Cints/Libint integrals packages to component applications. Benchmark timings for Hartree-Fock calculations demonstrate that the overhead due to the added interface code varies significantly, from less than 1% for small molecules with large basis sets to nearly 10% for larger molecules with smaller basis sets. Correlated calculations and density functional approaches encounter less severe performance overheads of less than 5%. While these overheads are acceptable, additional performance losses occur when arbitrary implementation details, such as integral ordering within buffers, must be handled. Integral reordering is observed to add an additional overhead as large as 12%; hence, a common standard for such implementation details is desired for optimal performance.

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Parallel Processing forAb InitioQuantum Mechanical Methods

Cited by 4 publications

References 30 publications

Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

Automatic code generation for many-body electronic structure methods: the tensor contraction engine‡‡

A Component Approach to Collaborative Scientific Software Development: Tools and Techniques Utilized by the Quantum Chemistry Science Application Partnership

Components for integral evaluation in quantum chemistry

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