  The molecular dynamics simulation code ls1 mardyn is presented. It is a
highly scalable code, optimized for massively parallel execution on
supercomputing architectures, and currently holds the world record for the
largest molecular simulation with over four trillion particles. It enables the
application of pair potentials to length and time scales which were previously
out of scope for molecular dynamics simulation. With an efficient dynamic load
balancing scheme, it delivers high scalability even for challenging
heterogeneous configurations. Presently, multi-center rigid potential models
based on Lennard-Jones sites, point charges and higher-order polarities are
supported. Due to its modular design, ls1 mardyn can be extended to new
physical models, methods, and algorithms, allowing future users to tailor it to
suit their respective needs. Possible applications include scenarios with
complex geometries, e.g. for fluids at interfaces, as well as non-equilibrium
molecular dynamics simulation of heat and mass transfer.
