Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics

Supercomputing for Molecular Dynamics Simulations: Handling Multi-Trillion Particles in Nanofluidics 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. Autor: Alexander Heinecke, Wolfgang Eckhardt Wydawnictwo: Springer Rok wydania: 2015 Okładka: miękka Liczba stron: 76 Wymiary: 15.5 x 23.5 x 0.5 cm Ilustracje: 2 Tables, black and white; 13 Illustrations, color; 22 Illustrations, black and white; X, 76 p. 35 illus., 13 illus. in color. Język: angielski ISBN: 9783319171470