Comparison of linear solvers for equilibrium geochemistry computations

Equilibrium chemistry computations and reactive transport modelling require the intensive use of a linear solver under very specific conditions. The systems to be solved are small or very small (4 × 4 to 20 × 20, occasionally larger) and are very ill-conditioned (condition number up to 10 100 ). The...

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Bibliographic Details
Published in:Computational geosciences 2017-02, Vol.21 (1), p.131-150
Main Authors: Machat, Hela, Carrayrou, Jérôme
Format: Article
Language:English
Subjects:
Chemical Sciences
Cheminformatics
Computation
Earth and Environmental Science
Earth Sciences
Efficiency
Generalized linear models
Geochemistry
Geotechnical Engineering & Applied Earth Sciences
Hydrogeology
Iterative methods
Linear systems
Mathematical Modeling and Industrial Mathematics
Matrix
Original Paper
Robustness
Sciences of the Universe
Soil Science & Conservation
Solvers
Transport
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Summary:Equilibrium chemistry computations and reactive transport modelling require the intensive use of a linear solver under very specific conditions. The systems to be solved are small or very small (4 × 4 to 20 × 20, occasionally larger) and are very ill-conditioned (condition number up to 10 100 ). These specific conditions have never been investigated in terms of the robustness, accuracy, and efficiency of the linear solver. In this work, we present the specificity of the linear system to be solved. Several direct and iterative solvers are compared using a panel of chemical systems, including or excluding the formation of mineral species. We show that direct and iterative solvers can be used for these problems and propose computational keys to improve the chemical solvers.
ISSN:1420-0597
1573-1499
DOI:10.1007/s10596-016-9600-5