A Coupling Tool for Parallel Molecular Dynamics-Continuum Simulations
KAUST Grant NumberUK-C0020
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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.
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.
SponsorsThis 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.