This work presents modern implementations of relevant molecular
dynamics algorithms using ls1 mardyn, a simulation program for
engineering applications. The text focuses strictly on HPC-related
aspects, covering implementation on HPC architectures, taking Intel
Xeon and Intel Xeon Phi clusters as representatives of current
platforms. The work describes distributed and shared-memory
parallelization on these platforms, including load balancing, with
a particular focus on the efficient implementation of the compute
kernels. The text also discusses the software-architecture of the
resulting code.
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