@article{726344, author = {Heinecke, Alexander, and Eckhardt, Wolfgang, and Horsch, Martin, and Bungartz, H.-J.}, url = {http://library.usi.edu/record/726344}, title = {Supercomputing for molecular dynamics simulations handling multi-trillion particles in nanofluidics / [electronic resource] :}, abstract = {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.}, doi = {https://doi.org/10.1007/978-3-319-17148-7}, recid = {726344}, pages = {1 online resource.}, }