Extensions to the MaMiCo Software Stack for Flexible, Massively Parallel Molecular-Continuum Flow Simulation

Louis Viot (), Amartya Das Sharma and Philipp Neumann ()
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Louis Viot: Helmut Schmidt University, Chair for High Performance Computing
Amartya Das Sharma: Helmut Schmidt University, Chair for High Performance Computing
Philipp Neumann: Helmut Schmidt University, Chair for High Performance Computing

A chapter in High Performance Computing in Science and Engineering '23, 2026, pp 523-532 from Springer

Abstract: Abstract Molecular-continuum flow simulations apply computationally intensive molecular dynamics (MD) simulations in localized regions of a geometry under consideration, and classical, computationally cheaper computational fluid dynamics (CFD) solvers are employed for the remainder of the vast computational domain. The macro-micro coupling tool MaMiCo handles the coupling between a MD solver and a CFD solver. It is highly parallelized and provides interfaces to couple various MD and CFD solvers. In this report, we describe, test and evaluate the performance of new couplings to the MaMiCo framework. On the MD side, we present new developments for the coupling between the MD solver ls1 mardyn and MaMiCo allowing to use an ensemble of ls1 mardyn instances distributed on different MPI ranks for averaging of MD data. On the CFD side, we introduce a new coupling between MaMiCo and the preCICE library allowing to use different time coupling schemes and data interpolation functionalities of preCICE within MaMiCo as well as many CFD solvers already coupled with preCICE.

Date: 2026
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DOI: 10.1007/978-3-031-91312-9_35

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