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Title:

Leveraging Node-level Performance for Molecular Dynamics Through Auto-tuning

Document type:
Konferenzbeitrag
Contribution type:
Vortrag / Präsentation
Author(s):
Gratl, Fabio Alexander
Abstract:
Total time to solution in molecular dynamics (MD) simulations is highly sensitive to simulation parameters, including material as well as algorithmic settings. For example, there exist multiple data storage concepts and traversal algorithms, which show advantages in different scenarios. Besides, MD settings can change over the course of the simulation, for example, the homogeneity of the particle distribution. The library AutoPas is an easy to use foundation for building arbitrary N-body simu...     »
Keywords:
Molecular Dynamics; Auto-Tuning
Book / Congress title:
SIAM CSE
Congress (additional information):
MS319 Efficient Computational Methods for Molecular Dynamics
Year:
2019
Month:
Feb
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