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 theMDframework 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.

@inbook{PMDFEANTSH19,
	author	 = {Philipp Neumann and Nikola Tchipev and Steffen Seckler and Matthias Heinen and Jadran Vrabec and Hans-Joachim Bungartz},
	title	 = {{PetaFLOP Molecular Dynamics for Engineering Applications}},
	year	 = {2019},
	booktitle	 = {{High Performance Computing in Science and Engineering '18}},
	publisher	 = {Springer},
	series	 = {Transactions of the High Performance Computing Center Stuttgart (HLRS) 2018},
	pages	 = {397--408},
	isbn	 = {978-3-030-13324-5},
	doi	 = {https://doi.org/10.1007/978-3-030-13325-2},
	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 theMDframework 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.},
}