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Towards an error detection test framework for molecular dynamics applications
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Tripathi, Suvigya. Towards an error detection test framework for molecular dynamics applications. Retrieved from https://doi.org/doi:10.7282/T3GQ7133

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TitleTowards an error detection test framework for molecular dynamics applications
NameTripathi, Suvigya (author); Jha, Shantenu (chair); Trappe, Wade (internal member); Zonouz, Saman Aliari (internal member); Rutgers University; Graduate School - New Brunswick
Date Created2016
Other Date2016-10 (degree)
SubjectElectrical and Computer Engineering
Extent1 online resource (xi, 64 p. : ill.)
DescriptionThe reliability of a fully developed software is critical, since it determines a software's credibility and user satisfaction in the application. A major challenge in the eld of testing is to bridge the gap between the customer requirements and the actual outcome of the software. There are several applications in the field of chemical sciences for Molecular Dynamics (MD) simulations. These applications are chemical engineers' tools to study the simulations and analyze the results. The EnsembleMD Toolkit and RepEx are Python-based tools for developing MD applications providing an abstraction that enables the efficient and dynamic usage of High Performance Computing (HPC). The EnsembleMD toolkit and RepEx facilitates a simple framework for MD applications, but they lack the feature of testing their functionality during Software Development Life Cycle (SDLC). Checking the errors and faults at all stages of the SDLC, namely, development, deployment and run-time is crucial to ensure the proper functioning of the scientific tools and applications. Frequent changes in the system configuration of supercomputers impose the necessity of a plat- form which can provide a sanity check on all the components. To address these requirements, we have developed a Testing Framework. This framework has three primary design components: (1) Support of testing the Application Program Interfaces (APIs) of the toolkit during development, (2) Support for testing of faults during their deployment on supercomputers and (3) Support for logging the run-time exceptions and errors. This test bench enables the developers of various scientific tools viz. EnsembleMD, RepEx, Amber, etc. to easily and scalably debug the issues faced by the users.
NoteM.S.
NoteIncludes bibliographical references
Noteby Suvigya Tripathi
Genretheses, ETD graduate
Persistent URLhttps://doi.org/doi:10.7282/T3GQ7133
Languageeng
CollectionGraduate School - New Brunswick Electronic Theses and Dissertations
Organization NameRutgers, The State University of New Jersey
RightsThe author owns the copyright to this work.
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