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modpath-rw

A Random Walk Particle Tracking Code for Solute Transport in Heterogeneous Aquifers

Overview

MODPATH-RW is a Random Walk Particle Tracking (RWPT) model, implemented by extension of the particle tracking program MODPATH-v7. The code employs discrete solute particles to solve the Advection Dispersion Equation (ADE), and inherits the parallel processing of particles from MODPATH-OMP.

The program is naturally integrated with groundwater flow models obtained with MODFLOW-2005, MODFLOW-USG and MODFLOW 6, for structured and rectangular unstructured grids.

Build

Get the code

Clone the repository

git clone https://github.com/upc-ghs/modpath-rw

Some external dependencies are stored in the src/lib folder. The necessary files are all explicitly included in the repository for convenience.

  • gpkde: module for smoothed reconstruction of concentrations.

  • finterp: module for linear interpolation.

  • rng_par_zig: module for random number generation in parallel with the Ziggurat method.

Makefile

Makefiles are available at the folder make:

  • makefile-gfortran-pc: for the gfortran compiler.
  • makefile-ifort-pc: for the ifort compiler, verified for ifort@2021.9.0.
  • makefile-gfortran-mac: for the gfortran compiler.

By default, the compiled program is called mpathrw. Compilation process will create a folder with temporary objects (make/objtemp). When integrating program updates and recompiling, it is advised to remove this folder to avoid inconsistencies.

Meson

The program can be built with the meson build system:

  • Setup the configuration:
    meson setup builddir -Ddebug=false --prefix=$(pwd) --libdir=bin
  • Compile:
    meson install -C builddir
  • Test:
    meson test --verbose --no-rebuild -C builddir

Visual Studio

The folder msvs contains the project and solution files generated with Visual Studio 2022 on a Windows system.

Windows binary

An executable file and complementary dll's providing the OpenMP library are available at the folder wbin/. Users can make easy use of these files at a system level by extending the PATH environment variable, adding their specific address to the wbin/ folder (as here or here).

The necessary dll's can also be installed from the Intel and Visual Studio redistributables (x64), respectively:

Input files

Details about the configuration of input files are provided in the program Documentation of Input-Output. It is recommended to follow this document closely with the Description of Model Input and Output of MODPATH-v7.

Users familiarized with the python interface FloPy are encouraged to write input files for MODPATH-RW with the extension flopyrw. This package provides classes based on the interface for mp7, which have been adapted to the specific requirements of MODPATH-RW, plus new classes for the new model packages. The extension is consistent with the program documentation and example configuration routines and test cases can be found on the project page.

Command line interface

A command line interface provides some simple instructions and shortcuts for managing program execution. Asking for help (mpathrw -h) displays the following message

MODPATH-RW version *.*.*               
Program compiled MMM DD YYYY HH:MM:SS with ******** compiler (ver. *******)       

A Random Walk Particle Tracking code for solute transport in heterogeneous aquifers

usage:

  mpathrw [options] simfile

options:
                                                                                 
  -h         --help                Show this message                             
  -i         --init                Initialize simulation without running         
  -l  <str>  --logname    <str>    Write program logs to <str>                   
  -nl        --nolog               Do not write log file                         
  -np <int>  --nprocs     <int>    Run with <int> processes                      
  -p         --parallel            Run in parallel                               
  -ts <int>  --tsoutput   <int>    Selects timeseries output <int>               
  -s         --shortlog            Simplified logs                               
  -v         --version             Show program version                          
                                                                                 
For bug reports and updates, follow:                                             
  https://github.com/upc-ghs/modpath-rw  

Note: if the OpenMP library is not found by compilers, the program will be generated without parallel compatibility, without the input parameters nprocs, parallel and tsoutput. If these are listed on the program help message (as above), the compilation with parallel compatibility was successful.

Some relevant CLI arguments

--init: initialize the program packages and stop execution before displacing particles. Useful to monitor the initialization workflow and reports written to the mplst file.

--nprocs: run in parallel with the given number of processes (omp_set_num_threads(nprocs)).

--parallel: shorthand for running in parallel with the maximum number of processors (omp_get_num_procs()).

Note: if neither --parallel nor --nprocs are given, the program will by default employ omp_get_max_threads(), whose value can be controlled with the environment variable OMP_NUM_THREADS.

--tsoutput: controls the output protocol for timeseries runs while running in parallel

  • 1: is the default format, output is performed into a single output unit with the OpenMP thread exclusive clause (critical). Only difference versus a serial run is that the output file contains non-sorted particle indexes.
  • 2: timeseries records are written into thread specific binary units and then consolidated into a single file after each timeseries output time. Timeseries file generated with this format does not contains a file header.
  • 3: timeseries records are written into thread specific output units. Timeseries file header is written only to the output unit of the first thread 1_example.timeseries. Initial particle positions are also written to the file of the first thread.

Contributing

Follow the contribution guidelines for this project.

License

MIT License

References

Pérez-Illanes R., Fernàndez-Garcia, D., 2024, MODPATH-RW: A Random Walk Particle Tracking Code for Solute Transport in Heterogeneous Aquifers, Groundwater, doi:10.1111/gwat.13390

Pérez-Illanes R., Fernàndez-Garcia, D., 2023, Multiprocessing for the Particle Tracking Model MODPATH, Groundwater 61, no. 5: 733–742, doi:10.1111/gwat.13279

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