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Main Title: | PetaFLOP Molecular Dynamics for Engineering Applications |
Author(s): | Neumann, Philipp Tchipev, Nikola Seckler, Steffen Heinen, Matthias Vrabec, Jadran Bungartz, Hans-Joachim |
Type: | Conference Object |
Language Code: | en |
Abstract: | Molecular dynamics (MD) simulations enable the investigation of multicomponent and multiphase processes relevant to engineering applications, such as droplet coalescence or bubble formation. These scenarios require the simulation of ensembles containing a large number of molecules. We present recent advances within the MD framework ls1 mardyn which is being developed with particular regard to this class of problems. We discuss several OpenMP schemes that deliver optimal performance at node-level. We have further introduced nonblocking communication and communication hiding for global collective operations. Together with revised data structures and vectorization, these improvements unleash PetaFLOP performance and enable multi-trillion atom simulations on the HLRS supercomputer Hazel Hen. We further present preliminary results achieved for droplet coalescence scenarios at a smaller scale. |
URI: | https://depositonce.tu-berlin.de/handle/11303/11029 http://dx.doi.org/10.14279/depositonce-9917 |
Issue Date: | 8-Jun-2019 |
Date Available: | 27-Apr-2020 |
DDC Class: | 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten |
Subject(s): | molecular dynamics simulation supercomputer performance OpenMP |
Sponsor/Funder: | BMBF, 01IH16008, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation |
License: | http://rightsstatements.org/vocab/InC/1.0/ |
Proceedings Title: | High Performance Computing in Science and Engineering ' 18 |
Editor: | Nagel, Wolfgang E. Kröner, Dietmar H. Resch, Michael M. |
Publisher: | Springer |
Publisher Place: | Cham |
Publisher DOI: | 10.1007/978-3-030-13325-2_25 |
Page Start: | 397 |
Page End: | 407 |
ISBN: | 978-3-030-13325-2 978-3-030-13324-5 |
Appears in Collections: | FG Thermodynamik und Thermische Verfahrenstechnik » Publications |
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