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

by Wolfgang Eckhardt, Hans-Joachim Bungartz, Martin Horsch, et al.

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.

• Format: Paperback
• Language: English
• ISBN: 331917147X
• ISBN13: 9783319171470
• Release Date: April 2015
• Publisher: Springer
• Length: 76 Pages
• Weight: 0.30 lbs.
• Dimensions: 0.2" x 6.1" x 9.2"