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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
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.
Subject(s): molecular dynamics
Issue Date: 8-Jun-2019
Date Available: 27-Apr-2020
Language Code: en
DDC Class: 620 Ingenieurwissenschaften und zugeordnete Tätigkeiten
Sponsor/Funder: BMBF, 01IH16008, Verbundprojekt: TaLPas - Task-basierte Lastverteilung und Auto-Tuning in der Partikelsimulation
Proceedings Title: High Performance Computing in Science and Engineering ' 18
Editor: Nagel, Wolfgang E.
Kröner, Dietmar H.
Resch, Michael M.
Publisher: Springer
Publisher DOI: 10.1007/978-3-030-13325-2_25
Page Start: 397
Page End: 407
ISBN: 978-3-030-13325-2
TU Affiliation(s): Fak. 3 Prozesswissenschaften » Inst. Prozess- und Verfahrenstechnik » FG Thermodynamik und Thermische Verfahrenstechnik
Appears in Collections:Technische Universität Berlin » Publications

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