Title :
MPI Parallelization of Innovative DPD Thermostats
Author :
Goga, Nicolae ; Berendsen, H. ; Baoukina, Svetlana ; Moga, S.A. ; Dragoi, George ; Hadar, A. ; Paviloiu, B.
Author_Institution :
Mol. Dynamics Group, Univ. of Groningen, Groningen, Netherlands
Abstract :
Presents the parallelization of a new algorithm - thermostat - for molecular dynamics simulations. 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 abstract discusses the new algorithm, the main characteristics of the MPI parallelization of the new algorithm and simulation performances.
Keywords :
application program interfaces; message passing; molecular dynamics method; parallel processing; physics computing; MPI parallelization; dissipative particle dynamics; execution time reduction; innovative DPD thermostats; molecular dynamics simulations; Abstracts; Dynamics; Educational institutions; Heuristic algorithms; Lipidomics; Mathematical model; Thermostats; Molecular Dynamics; Parallelisation. Complexity;
Conference_Titel :
Healthcare Informatics (ICHI), 2013 IEEE International Conference on
Conference_Location :
Philadelphia, PA
DOI :
10.1109/ICHI.2013.64
