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Efficient Coding of the Minimum Image Convention
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Ulrich K. Deiters
Published/Copyright:
January 28, 2013
Abstract
The computation of distances between interactions sites while observing the minimum image convention is one of the most frequently performed operations in computer simulations of fluids. In this work several ways of encoding the minimum image convention are discussed and their performances on different computers compared. It turns out that the optimal choice for the algorithm depends on the computer type as well as the optimization level of the compiler, and that a well adapted algorithm can achieve a significant reduction of the computation time.
Published Online: 2013-1-28
Published in Print: 2013-3-1
© by Oldenbourg Wissenschaftsverlag, München, Germany
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Keywords for this article
Computer Simulation;
Fluid Phases;
Periodic Boundary Conditions;
Code Optimization
Articles in the same Issue
- Preface. Prof. Dr. Andreas Heintz
- Effect of Water on the Densities and Viscosities of Some Ionic Liquids Containing a Phosphonium Cation
- The Influence of Water on the Solubility of Carbon Dioxide in Imidazolium Based Ionic Liquids
- Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part
- Structure-Property Relations in Ionic Liquids: 1,2,3-Trimethyl-imidazolium and 1,2,3-Trimethyl-benzimidazolium bis-(trifluorsulfonyl)imide
- Heat Capacity, Excess Molar Volumes and Viscosity Deviation of Binary Systems of N-octylisoquinolinium bis{(trifluoromethyl)sulfonyl}imide Ionic Liquid
- High Partial Compression of 1-Butyl-3-Methylimidazolium Bis(trifluoromethylsulfonyl)imide Diluted in 2,6-Dimethylpyridine+Water Solvent
- A Study on the Influence of Na2SO4 on the Solubility of CO2 in Aqueous Solutions of (N,N-dimethylmethanamide)
- Prediction of Interfacial Tensions between Demixed Ternary Mixtures
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- Efficient Coding of the Minimum Image Convention
