A Parallelization Scheme for New DPD-B Thermostats. (12th November 2013)

• Record Type: Journal Article
• Authors: Moga, S. A.; Dragoi, G.; Hadar, A.; Goga, N.
• Other Names: King George C. Academic Editor.
• Is Part Of: Journal of atomic and molecular physics. Volume 2013(2013)
• Publication Date: 2013-11-12
• Subjects: Nuclear physics -- Periodicals; Molecules -- Periodicals; Atoms -- Periodicals; Atoms; Molecules; Nuclear physics; Periodicals; Electronic journals; 539.7
• DOI: 10.1155/2013/579696
• Languages: English
• ISSNs: 2314-8039

Abstract

Abstract : 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.