A Parallelization Scheme for New DPD-B Thermostats | Zendy

Sunita Andreea Moga | Zendy; George Drăgoi | Zendy; Anton Hadăr | Zendy; Nicolae Goga | Zendy

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A Parallelization Scheme for New DPD-B Thermostats

Author(s) -

Sunita Andreea Moga,

George Drăgoi,

Anton Hadăr,

Nicolae Goga

Publication year - 2013

Publication title -

journal of atomic and molecular physics

Language(s) - English

Resource type - Journals

ISSN - 2314-8039

DOI - 10.1155/2013/579696

Subject(s) - thermostat , computer science , parallel computing , molecular dynamics , automatic parallelization , scheme (mathematics) , execution time , computational science , chemistry , computational chemistry , physics , thermodynamics , mathematics , mathematical analysis , compiler , programming language

This paper presents the MPI parallelization of a new algorithm—DPD-B thermostat—for molecular dynamics simulations. The presented results are using Martini Coarse Grained Water System. It should be taken into account that molecular dynamics simulations are time consuming. In some cases the running time varies from days to weeks and even months. Therefore, parallelization is one solution for reducing the execution time. The paper describes the new algorithm, the main characteristics of the MPI parallelization of the new algorithm, and the simulation performances.

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