| Title | : | Supercomputing for Molecular Dynamics Simulations |
|---|---|---|
| Author | : | Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch & Hans-Joachim Bungartz |
| Release | : | 2015-03-30 |
| Kind | : | ebook |
| Genre | : | Computers, Books, Computers & Internet, Professional & Technical, Engineering, Science & Nature, Physics |
| Size | : | 2426165 |
| 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. |
