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

ISBN-13: 9783319171470 / Angielski / Miękka / 2015 / 76 str.

Alexander Heinecke; Wolfgang Eckhardt; Martin Horsch

Opis

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.

Spis treści

Introduction

Molecular Dynamics Simulation

Parallelization of MD Algorithms and Load Balancing

Efficient Implementation of the Force Calculation in MD Simulations

Experiments

Conclusion

O autorze

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