Anticipating large-scale molecular dynamics simulations (MD) in nano-fluidics, we conduct performance and scalability studies of an optimized version of the code ls1 mardyn. We present our implementation requiring only 32 Bytes per molecule, which allows us to run the, to our knowledge, largest MD simulation to date. Our optimizations tailored to the Intel… (More)
We report lessons learned during the friendly user block operation period of the new system at the Leibniz Supercomputing Centre (SuperMUC Phase 2).
—To determine whether a High-Performance Computing (HPC) data center is energy efficient, various aspects have to be taken into account: the data center's power distribution and cooling infrastructure, the HPC system itself, the influence of the system management software, and the HPC workloads; all can contribute to the overall energy efficiency of the… (More)