Supercomputing for Molecular Dynamics Simulations
Wolfgang Eckhardt, Alexander Heinecke, Hans-Joachim Bungartz, et al.
Springer International Publishing 
Naturwissenschaften, Medizin, Informatik, Technik / Informatik
Beschreibung
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.
Kundenbewertungen
Molecular Dynamics Simulation, High Performance Computing, Fluid Dynamics, Trillion Particles, Distributed and Shared-Memory Parallelization