A parallelization scheme to simulate reactive transport in the subsurface environment with OGS#IPhreeqc 5.5.7-3.1.2

• Published in: Geoscientific Model Development Vol. 8; no. 10; pp. 3333 - 3348
• Main Authors: He, W, Beyer, C, Fleckenstein, J. H, Jang, E, Kolditz, O, Naumov, D, Kalbacher, T
• Format: Journal Article
• Language: English
• Published: Katlenburg-Lindau Copernicus GmbH 22.10.2015; Copernicus Publications
• Subjects: Chemical reactions; Computer simulation; Computers; Fractures; Geochemistry; Groundwater; Groundwater flow; Message passing; Open source software; Parallel processing; Porous media; Software packages; Solute transport; Solutes; Source code; Transport; Water flow; Water quality
• ISSN: 1991-9603; 1991-959X; 1991-962X; 1991-9603; 1991-962X
• DOI: 10.5194/gmd-8-3333-2015

The open-source scientific software packages OpenGeoSys and IPhreeqc have been coupled to set up and simulate thermo-hydro-mechanical-chemical coupled processes with simultaneous consideration of aqueous geochemical reactions faster and easier on high-performance computers. In combination with the elaborated and extendable chemical database of IPhreeqc, it will be possible to set up a wide range of multiphysics problems with numerous chemical reactions that are known to influence water quality in porous and fractured media. A flexible parallelization scheme using MPI (Message Passing Interface) grouping techniques has been implemented, which allows an optimized allocation of computer resources for the node-wise calculation of chemical reactions on the one hand and the underlying processes such as for groundwater flow or solute transport on the other. This technical paper presents the implementation, verification, and parallelization scheme of the coupling interface, and discusses its performance and precision.