Convergence of Parareal Algorithm Applied on Molecular Dynamics Simulations

PAZÚRIKOVÁ, Jana and Luděk MATYSKA. Convergence of Parareal Algorithm Applied on Molecular Dynamics Simulations. In Petr Hliněný, Zdeněk Dvořák, Jiří Jaroš, Jan Kofroň, Jan Kořenek, Petr Matula, Karel Pala. MEMICS 2014. Brno: NOVPRESS, 2014, p. 101-111. ISBN 978-80-214-5022-6.

Basic information

• Original name: Convergence of Parareal Algorithm Applied on Molecular Dynamics Simulations
• Name in Czech: Konvergence Parareal Algoritmu Aplikovaného na Simulace Molekulové Dynamiky
• Authors: PAZÚRIKOVÁ, Jana (703 Slovakia, guarantor, belonging to the institution) and Luděk MATYSKA (203 Czech Republic, belonging to the institution).
• Edition: Brno, MEMICS 2014, p. 101-111, 11 pp. 2014.
• Publisher: NOVPRESS

Other information

• Original language: English
• Type of outcome: Proceedings paper
• Field of Study: 10201 Computer sciences, information science, bioinformatics
• Country of publisher: Czech Republic
• Confidentiality degree: is not subject to a state or trade secret
• Publication form: printed version "print"
• WWW: URL
• RIV identification code: RIV/00216224:14330/14:00077292
• Organization unit: Faculty of Informatics
• ISBN: 978-80-214-5022-6
• Keywords in English: strong scaling; parareal; molecular dynamics
• Tags: Reviewed

Abstract

We analyzed the convergence of parareal algorithm applied on molecular dynamics simulations. The results showing reasonable convergence and stability confirm that parallel-in-time computation in molecular dynamics simulations is worth further research.

Links

• MUNI/A/0765/2013, interní kód MU: Name: Zapojení studentů Fakulty informatiky do mezinárodní vědecké komunity (Acronym: SKOMU)

Investor: Masaryk University, Category A

• MUNI/A/0855/2013, interní kód MU: Name: Rozsáhlé výpočetní systémy: modely, aplikace a verifikace III. (Acronym: FI MAV III.)

Investor: Masaryk University, Category A