2016
Accelerated RMSD Calculation for Molecular Metadynamics
FILIPOVIČ, Jiří; Jana PAZÚRIKOVÁ; Aleš KŘENEK and Vojtěch SPIWOKBasic information
Original name
Accelerated RMSD Calculation for Molecular Metadynamics
Authors
FILIPOVIČ, Jiří (203 Czech Republic, guarantor, belonging to the institution); Jana PAZÚRIKOVÁ (703 Slovakia, belonging to the institution); Aleš KŘENEK (203 Czech Republic, belonging to the institution) and Vojtěch SPIWOK (203 Czech Republic)
Edition
Ghent, Belgie, Proceedings of the 2016 European Simulation and Modelling Conference, p. 278-280, 3 pp. 2016
Publisher
EUROSIS - ETI
Other information
Language
English
Type of outcome
Proceedings paper
Field of Study
Informatics
Country of publisher
Belgium
Confidentiality degree
is not subject to a state or trade secret
Publication form
printed version "print"
RIV identification code
RIV/00216224:14610/16:00088323
Organization
Ústav výpočetní techniky – Repository – Repository
ISBN
978-90-77381-95-3
EID Scopus
2-s2.0-85016016001
Keywords in English
molecular metadynamics; RMSD; GPU acceleration
Links
GA15-17269S, research and development project. LM2015085, research and development project. MUNI/A/0945/2015, interní kód Repo.
Changed: 3/9/2020 12:04, RNDr. Daniel Jakubík
Abstract
V originále
In this paper, we introduce GPU acceleration of RMSD approximation, which is computationally demanding task in molecular metadynamics. Comparing to tuned CPU implementation, we have reached 4.4x speedup using mid-end GPU. The scaling of our GPU implementation is sufficient to be usable in real-world application.
