Load Balancing and Auto-Tuning for Heterogeneous Particle Systems using ls1 mardyn

ls1 mardyn is a molecular dynamics (MD) simulation framework that en- ables investigations of multicomponent and multiphase processes relevant to engi- neering applications, such as droplet coalescence or bubble formation. These sce- narios 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 intro- duced 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.     «

ls1 mardyn is a molecular dynamics (MD) simulation framework that en- ables investigations of multicomponent and multiphase processes relevant to engi- neering applications, such as droplet coalescence or bubble formation. These sce- narios 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 intro- duced plugin...     »