Supercomputing for Molecular Dynamics Simulations
Handling Multi-Trillion Particles in Nanofluidics
Nonfiction, Computers, Computer Hardware, General Computing
| Author: | Hans-Joachim Bungartz, Martin Horsch, Alexander Heinecke, Wolfgang Eckhardt | ISBN: | 9783319171487 |
| Publisher: | Springer International Publishing | Publication: | March 30, 2015 |
| Imprint: | Springer | Language: | English |
| Author: | Hans-Joachim Bungartz, Martin Horsch, Alexander Heinecke, Wolfgang Eckhardt |
| ISBN: | 9783319171487 |
| Publisher: | Springer International Publishing |
| Publication: | March 30, 2015 |
| Imprint: | Springer |
| Language: | English |
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.
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.
