Load Balancing and Auto-Tuning for Heterogeneous Particle Systems Using Ls1 Mardyn

Steffen Seckler (), Fabio Gratl (), Nikola Tchipev (), Matthias Heinen (), Jadran Vrabec (), Hans-Joachim Bungartz () and Philipp Neumann ()
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Steffen Seckler: Technical University of Munich, Department of Informatics
Fabio Gratl: Technical University of Munich, Department of Informatics
Nikola Tchipev: Technical University of Munich, Department of Informatics
Matthias Heinen: Technical University of Berlin, Thermodynamics and Process Engineering
Jadran Vrabec: Technical University of Berlin, Thermodynamics and Process Engineering
Hans-Joachim Bungartz: Technical University of Munich, Department of Informatics
Philipp Neumann: Helmut-Schmidt-Universität Hamburg, Chair for High Performance Computing

A chapter in High Performance Computing in Science and Engineering '19, 2021, pp 523-536 from Springer

Abstract: Abstract ls1 mardyn is a molecular dynamics (MD) simulation framework that enables investigations 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 in ls1 mardyn both from the software design and high-performance computing perspective. From the former we describe the recently introduced plugin framework, from the latter we will look at some recent load balancing improvements to ls1 mardyn. We further present preliminary results of the integration of AutoPas, a C++ node-level library employing auto-tuning to achieve optimal node-level performance for particle simulations, into ls1 mardyn.

Date: 2021
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DOI: 10.1007/978-3-030-66792-4_35

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