Alexander Heinecke, Wolfgang Eckhardt, Martin Horsch, Hans-Joachim Bungartz

Supercomputing for Molecular Dynamics Simulations (eBook, PDF)

Handling Multi-Trillion Particles in Nanofluidics

• Format: PDF

Produktbeschreibung

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.

Produktdetails

• Verlag: Springer International Publishing
• Erscheinungstermin: 30. März 2015
• Englisch
• ISBN-13: 9783319171487
• Artikelnr.: 43801285

Autorenporträt

Dr. Hans-Joachim Bungartz ist Referent des Bayerischen Forschungsverbunds für technisch-wissenschaftliches Hochleistungsrechnen (FORTWIHR).

Inhaltsangabe

Introduction.- Molecular Dynamics Simulation.- Parallelization of MD Algorithms and Load Balancing.- Efficient Implementation of the Force Calculation in MD Simulations.- Experiments.- Conclusion.

---

Introduction.- Molecular Dynamics Simulation.- Parallelization of MD Algorithms and Load Balancing.- Efficient Implementation of the Force Calculation in MD Simulations.- Experiments.- Conclusion.