A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations

Handle URI:
http://hdl.handle.net/10754/597248
Title:
A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations
Authors:
Neumann, Philipp; Tchipev, Nikola
Abstract:
We present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.
Citation:
Neumann P, Tchipev N (2012) A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations. 2012 11th International Symposium on Parallel and Distributed Computing. Available: http://dx.doi.org/10.1109/ISPDC.2012.23.
Publisher:
Institute of Electrical and Electronics Engineers (IEEE)
Journal:
2012 11th International Symposium on Parallel and Distributed Computing
KAUST Grant Number:
UK-C0020
Issue Date:
Jun-2012
DOI:
10.1109/ISPDC.2012.23
Type:
Conference Paper
Sponsors:
This publication is based on work supported by Award No.UK-C0020, made by King Abdullah University of Scienceand Technology (KAUST), and the HPC-EUROPA2 project(project number: 228398) with the support of the EuropeanCommission Capacities Area - Research InfrastructuresInitiative. P. Neumann gratefully acknowledges the supportof the TUM’s Faculty Graduate Center CeDoSIA at theTechnische Universit¨at M¨unchen. We further thank Dr. JensHarting for his support and advice with respect to hybridschemes.
Appears in Collections:
Publications Acknowledging KAUST Support

Full metadata record

DC FieldValue Language
dc.contributor.authorNeumann, Philippen
dc.contributor.authorTchipev, Nikolaen
dc.date.accessioned2016-02-25T12:28:55Zen
dc.date.available2016-02-25T12:28:55Zen
dc.date.issued2012-06en
dc.identifier.citationNeumann P, Tchipev N (2012) A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations. 2012 11th International Symposium on Parallel and Distributed Computing. Available: http://dx.doi.org/10.1109/ISPDC.2012.23.en
dc.identifier.doi10.1109/ISPDC.2012.23en
dc.identifier.urihttp://hdl.handle.net/10754/597248en
dc.description.abstractWe present a tool for coupling Molecular Dynamics and continuum solvers. It is written in C++ and is meant to support the developers of hybrid molecular - continuum simulations in terms of both realisation of the respective coupling algorithm as well as parallel execution of the hybrid simulation. We describe the implementational concept of the tool and its parallel extensions. We particularly focus on the parallel execution of particle insertions into dense molecular systems and propose a respective parallel algorithm. Our implementations are validated for serial and parallel setups in two and three dimensions. © 2012 IEEE.en
dc.description.sponsorshipThis publication is based on work supported by Award No.UK-C0020, made by King Abdullah University of Scienceand Technology (KAUST), and the HPC-EUROPA2 project(project number: 228398) with the support of the EuropeanCommission Capacities Area - Research InfrastructuresInitiative. P. Neumann gratefully acknowledges the supportof the TUM’s Faculty Graduate Center CeDoSIA at theTechnische Universit¨at M¨unchen. We further thank Dr. JensHarting for his support and advice with respect to hybridschemes.en
dc.publisherInstitute of Electrical and Electronics Engineers (IEEE)en
dc.subjectcontinuumen
dc.subjectcouplingen
dc.subjecthybriden
dc.subjectmacroscopicen
dc.subjectmicroscopicen
dc.subjectMolecular Dynamicsen
dc.subjectparticle insertionen
dc.subjectUSHERen
dc.titleA Coupling Tool for Parallel Molecular Dynamics-Continuum Simulationsen
dc.typeConference Paperen
dc.identifier.journal2012 11th International Symposium on Parallel and Distributed Computingen
dc.contributor.institutionTechnische Universitat Munchen, Munich, Germanyen
kaust.grant.numberUK-C0020en
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