Supercomputing for Molecular Dynamics Simulations Handling Multi-Trillion Particles in Nanofluidics
Description
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.
Keywords
ComputersComputer ArchitectureComputer SimulationTechnology & EngineeringMechanicalScienceMechanicsFluidsSoftware Development & EngineeringSystems Analysis & DesignInformation TechnologyArtificial IntelligenceExpert Systems
2015Book
Author(s)Wolfgang Eckhardt, Hans-Joachim Bungartz, Alexander Heinecke, Martin Horsch
PublisherSpringer International Publishing
ISBN9783319171470
LanguageEnglish
