User Project Details

GCS-MDDC

Extreme-Scale Molecular Dynamics Simulation of Droplet Coalescence

Computer Science

Helmut-Schmidt-Universität

Fakultät für Maschinenbau, High Performance Computing

Molecular-continuum simulations are a multiscale simulation approach, that, amongst others, allows to reduce computational efforts of molecular dynamics simulations for fluid systems. The macro-micro-coupling tool (MaMiCo) allows to couple arbitrary continuum, i.e. CFD, solvers with any molecular dynamics (MD) package. One feature of MaMiCo consists in ensemble coupling, i.e. several randomized, yet quasi-identical MD simulations are coupled to one CFD solver. In this project, MaMiCo shall be extended by fault tolerance and error control mechanisms. Both shall be achieved through dynamic launching and removing MD instances from the ensembles. Besides, the highly efficient, vectorized and load-balancing-supporting MD software ls1 mardyn shall be coupled with MaMiCo. This will, for the first time, enable automatic error control in molecular-continuum flow systems.