MIN3P-HPC: A High-Performance Unstructured Grid Code for Subsurface Flow and Reactive Transport Simulation
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MIN3P-HPC: A High-Performance Unstructured Grid Code for Subsurface Flow and Reactive Transport Simulation Danyang Su1 · K. Ulrich Mayer1 · Kerry T. B. MacQuarrie2
Received: 29 September 2019 / Accepted: 29 September 2020 © The Author(s) 2020
Abstract The numerical simulation of flow and reactive transport in porous media with complex domains is nontrivial. This paper presents a method to implement fully unstructured grid capabilities into the well-established software ParMIN3P-THCm, a process-based numerical model designed for the investigation of subsurface fluid flow and multicomponent reactive transport in variably saturated porous media with parallelization capability. The enhanced code, MIN3P-HPC, is modularized to support different cell types, spatial discretization methods and gradient reconstruction methods. MIN3P-HPC uses a vertex-centered control volume method with consideration of both vertex-based and cell-based material properties (e.g., permeability). A flexible parallelization scheme based on domain decomposition and thread acceleration was implemented, which allows the use of OpenMP, MPI and hybrid MPI-OpenMP, making optimized use of computer resources ranging from desktop PCs to distributed memory supercomputers. The code was verified by comparing the results obtained with the unstructured grid version to those produced by the structured grid version. Numerical accuracy was also verified against analytical solutions for 2D and 3D solute transport, and by comparison with third-party software using different cell types. Parallel efficiency of OpenMP, MPI and hybrid MPI-OpenMP versions was examined through a series of solute transport and reactive transport test cases. The results demonstrate the versatility and enhanced performance of MIN3P-HPC for reactive transport simulation.
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Danyang Su [email protected]
1
University of British Columbia, Vancouver, BC V6T 1Z4, Canada
2
University of New Brunswick, Fredericton, NB E3B 5A3, Canada
123
Math Geosci
Keywords MIN3P-HPC · Subsurface flow · Reactive transport · Unstructured grid · Parallel computing
1 Introduction Numerical models for subsurface flow and reactive transport have become important tools in helping researchers and engineers to gain a better understanding of physical, chemical and biological processes in the field of earth and environmental sciences. These models include, but are not limited to, CORE2D V4 (Samper et al. 2012), CRUNCHFLOW (Steefel and Molins 2016), STOMP (White and Oostrom 2006), HYDROGEOCHEM (Yeh et al. 2004), HYTEC (van der Lee et al. 2003), HPx (Šim˚unek et al. 2012), IPARS (Wheeler et al. 2012), OpenGeoSys (Kolditz et al. 2012), ORCHESTRA (Meeussen 2003), PFLOTRAN (Lichtner et al. 2018a, b; Hammond et al. 2012; Trinchero et al. 2018), PHREEQC3 (Parkhurst and Appelo 2013), PHT3D (Appelo and Rolle 2010), RT3D (Clement and Johnson 2012), TOUGHREACT (Xu et al. 2012; Wei et al. 2015), NUFT (Hao et al. 2011), MIN3P (Mayer 1999; Mayer et al. 2002) and other codes aimed at the micro scale (Mostaghimi et al. 2016; Kang
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