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...
»