Articles | Volume 8, issue 10
Geosci. Model Dev., 8, 3333–3348, 2015
Geosci. Model Dev., 8, 3333–3348, 2015

Development and technical paper 22 Oct 2015

Development and technical paper | 22 Oct 2015

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

W. He1,3, C. Beyer4, J. H. Fleckenstein2, E. Jang1,3, O. Kolditz1,3, D. Naumov5, and T. Kalbacher1 W. He et al.
  • 1Department of Environmental Informatics, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany
  • 2Department of Hydrogeology, Helmholtz Centre for Environmental Research – UFZ, Leipzig, Germany
  • 3Applied Environmental System Analysis, Technical University Dresden, Dresden, Germany
  • 4Institute of Geosciences, Geohydromodeling, Christian-Albrechts-Universität zu Kiel, Kiel, Germany
  • 5Faculty of Mechanical and Energy Engineering, Leipzig University of Applied Science, Leipzig, Germany

Abstract. 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.

Short summary
This technical paper presents a new tool to simulate reactive transport processes in subsurface systems and which couples the open-source software packages OpenGeoSys and IPhreeqc. A flexible parallelization scheme was developed and implemented to enable an optimized allocation of computer resources. The performance tests of the coupling interface and parallelization scheme illustrate the promising efficiency of this generally valid approach to simulate reactive transport problems.