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Methods to Model and Simulate Super Carbon Nanotubes of Higher Order

Burger, Michael and Bischof, Christian and Schröppel, Christian and Wackerfuß, Jens (2016):
Methods to Model and Simulate Super Carbon Nanotubes of Higher Order.
In: Concurrency and Computation: Practice and Experience, John Wiley & Sons, Ltd, Special Issue, [Online-Edition: https://paginas.fe.up.pt/~specs/events/cse2015/ccpe-cse2015....],
[Article]

Abstract

Super Carbon Nanotubes (SCNTs) are of interest in material design because of their strength and weight characteristics. In this paper, we present a graph algebra based approach to model and construct SCNTs of arbitrary order. The SCNTs are represented by directed graphs with Y-junctions as basic modeling element. A new data structure to store these graphs is proposed that capitalizes on the hierarchy within SCNTs and allows efficient queries for nodes and edges. Symmetry considerations for SCNTs are conducted and related to the graph algebra based modeling. We present an extended and improved algorithm for simulating the mechanical behavior of SCNTs. Compared to our previous work on level 0 SCNTs, the performance is improved by a factor higher than 2 when running in serial and a factor up to 4.4 when running in parallel on a 16 core SMP system. A new pre-processing step exploiting structural symmetry and an improved proximity-aware matrix-vector-multiplication routine make this performance improvement possible while only consuming little additional memory. We also now consider SCNTs of order 1 and 2. Experimental results show that our new solver is up to 1.4 times faster than a compressed-row-storage based reference solver, on order 0, 1 and 2 SCNTs, with and without deformations, while requiring only half the memory. Since memory is the limiting factor for the feasibility of such simulations, our new approach significantly expends the realm of feasibility for such simulations.

Item Type: Article
Erschienen: 2016
Creators: Burger, Michael and Bischof, Christian and Schröppel, Christian and Wackerfuß, Jens
Title: Methods to Model and Simulate Super Carbon Nanotubes of Higher Order
Language: English
Abstract:

Super Carbon Nanotubes (SCNTs) are of interest in material design because of their strength and weight characteristics. In this paper, we present a graph algebra based approach to model and construct SCNTs of arbitrary order. The SCNTs are represented by directed graphs with Y-junctions as basic modeling element. A new data structure to store these graphs is proposed that capitalizes on the hierarchy within SCNTs and allows efficient queries for nodes and edges. Symmetry considerations for SCNTs are conducted and related to the graph algebra based modeling. We present an extended and improved algorithm for simulating the mechanical behavior of SCNTs. Compared to our previous work on level 0 SCNTs, the performance is improved by a factor higher than 2 when running in serial and a factor up to 4.4 when running in parallel on a 16 core SMP system. A new pre-processing step exploiting structural symmetry and an improved proximity-aware matrix-vector-multiplication routine make this performance improvement possible while only consuming little additional memory. We also now consider SCNTs of order 1 and 2. Experimental results show that our new solver is up to 1.4 times faster than a compressed-row-storage based reference solver, on order 0, 1 and 2 SCNTs, with and without deformations, while requiring only half the memory. Since memory is the limiting factor for the feasibility of such simulations, our new approach significantly expends the realm of feasibility for such simulations.

Journal or Publication Title: Concurrency and Computation: Practice and Experience
Volume: Special Issue
Publisher: John Wiley & Sons, Ltd
Uncontrolled Keywords: super carbon nanotubes; parallelization; sparse algebra; graph algebra
Divisions: 20 Department of Computer Science
20 Department of Computer Science > Scientific Computing
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ) > Hochleistungsrechner
Exzellenzinitiative
Zentrale Einrichtungen > University IT-Service and Computing Centre (HRZ)
Zentrale Einrichtungen
Exzellenzinitiative > Graduate Schools > Graduate School of Computational Engineering (CE)
Exzellenzinitiative > Graduate Schools
Date Deposited: 14 Apr 2016 09:02
Official URL: https://paginas.fe.up.pt/~specs/events/cse2015/ccpe-cse2015....
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