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103 lines
2.8 KiB
TeX
103 lines
2.8 KiB
TeX
% Created 2024-12-11 mer 23:24
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% Intended LaTeX compiler: pdflatex
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\documentclass[a4paper, 9pt]{article}
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\usepackage[utf8]{inputenc}
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\usepackage[T1]{fontenc}
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\usepackage{graphicx}
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\usepackage{longtable}
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\usepackage{wrapfig}
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\usepackage{rotating}
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\usepackage[normalem]{ulem}
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\usepackage{amsmath}
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\usepackage{amssymb}
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\usepackage{capt-of}
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\usepackage{hyperref}
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\usepackage{fullpage}
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\usepackage{amsmath}
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\usepackage{graphicx}
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\usepackage{charter}
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\usepackage{listings}
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\lstloadlanguages{R}
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\author{MDL <delucia@gfz.de>}
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\date{2024-12-11}
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\title{A \texttt{barite}-based benchmark for FGCS interpolation paper}
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\begin{document}
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\maketitle
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\section{Description}
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\label{sec:org739879a}
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\begin{itemize}
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\item \texttt{barite\_fgcs\_2.R}: POET input script with circular
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"crystals" on a 200x200 nodes grid
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\item \(\alpha\): isotropic 10\textsuperscript{-5}
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m\textsuperscript{2}/s outside of the crystals,
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10\textsuperscript{-7} inside
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\item 200 iterations, dt = 1000
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\item \texttt{barite\_fgcs\_2.pqi}: PHREEQC input, 4 SOLUTIONS
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(basically the same as in \texttt{barite} benchmark):
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\begin{enumerate}
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\item Equilibrium with Celestite, no mineral \(Rightarrow\)
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\item Equilibrium with Celestite, KINETICS Celestite (1 mol) and
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Barite (0 mol)
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\item Injection of 0.1 BaCl2 from NW corner
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\item Injection of 0.2 BaCl2 from SE corner
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\end{enumerate}
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\item \texttt{db\_barite.dat}: PHREEQC database containing the kinetic
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expressions for barite and celestite, stripped down from
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\texttt{phreeqc.dat}
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\end{itemize}
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\begin{figure}[htbp]
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\centering
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\includegraphics[width=0.48\textwidth]{./fgcs_Celestite_init.pdf}
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\includegraphics[width=0.48\textwidth]{./fgcs_Barite_200.pdf}
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\caption{\textbf{Left:} Initial distribution of Celestite
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"crystals". \textbf{Right:} precipitated Barite}
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\end{figure}
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\section{Interpolation}
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\label{sec:org2a09431}
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Using the following parametrization:
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\begin{lstlisting}
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dht_species <- c("H" = 7,
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"O" = 7,
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"Ba" = 7,
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"Cl" = 7,
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"S(6)" = 7,
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"Sr" = 7,
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"Barite" = 4,
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"Celestite" = 4)
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pht_species <- c("Ba" = 4,
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"Cl" = 3,
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"S(6)" = 3,
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"Sr" = 3,
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"Barite" = 2,
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"Celestite" = 2 )
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\end{lstlisting}
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Runtime goes from 1800 to 600 s (21 CPUs) but there are "suspect"
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errors especially in O and H, where "suspect" means some values appear
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to be multiplied by 2:
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\begin{figure}[htbp]
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\centering
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\includegraphics[width=0.9\textwidth]{./fgcs_interp_1.pdf}
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\caption{Scatterplots reference vs interpolated after 1 coupling
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iteration}
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\end{figure}
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\end{document}
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%%% TeX-master: t
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