PetaFLOP Molecular Dynamics for Engineering Applications

Philipp Neumann (), Nikola Tchipev (), Steffen Seckler (), Matthias Heinen (), Jadran Vrabec () and Hans-Joachim Bungartz ()
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Philipp Neumann: Universität Hamburg, Department of Informatics
Nikola Tchipev: Technical University of Munich, Department of Informatics
Steffen Seckler: 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

A chapter in High Performance Computing in Science and Engineering ' 18, 2019, pp 397-407 from Springer

Abstract: 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.

Date: 2019
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DOI: 10.1007/978-3-030-13325-2_25

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