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Title: PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models

Abstract

PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 217 processor cores on problems composed of over 2 billion degrees of freedom. The code is currently being applied to simulate uranium transport at the Hanford 300 Area and CO2 sequestration in deep geologic formations.

Authors:
 [1];  [1];  [1];  [1]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Research Org.:
Oak Ridge National Laboratory, Oak Ridge Leadership Computing Facility (OLCF)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1567668
Resource Type:
Book
Country of Publication:
United States
Language:
English
Subject:
High performance computing; reactive transport; carbon sequestration; multiple realizations; multiphase flow and transport; Richards equation; domain decomposition

Citation Formats

Hammond, G. E., Lichtner, P. C., Lu, C., and Mills, R. T. PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models. United States: N. p., 2019. Web. doi:10.2174/97816080530631120101.
Hammond, G. E., Lichtner, P. C., Lu, C., & Mills, R. T. PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models. United States. doi:10.2174/97816080530631120101.
Hammond, G. E., Lichtner, P. C., Lu, C., and Mills, R. T. Tue . "PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models". United States. doi:10.2174/97816080530631120101.
@article{osti_1567668,
title = {PFLOTRAN: Reactive Flow & Transport Code for Use on Laptops to Leadership-Class Supercomputers. In: Groundwater Reactive Transport Models},
author = {Hammond, G. E. and Lichtner, P. C. and Lu, C. and Mills, R. T.},
abstractNote = {PFLOTRAN, a next-generation reactive flow and transport code for modeling subsurface processes, has been designed from the ground up to run efficiently on machines ranging from leadership-class supercomputers to laptops. Based on an object-oriented design, the code is easily extensible to incorporate additional processes. It can interface seamlessly with Fortran 9X, C and C++ codes. Domain decomposition parallelism is employed, with the PETSc parallel framework used to manage parallel solvers, data structures and communication. Features of the code include a modular input file, implementation of high-performance I/O using parallel HDF5, ability to perform multiple realization simulations with multiple processors per realization in a seamless manner, and multiple modes for multiphase flow and multicomponent geochemical transport. Chemical reactions currently implemented in the code include homogeneous aqueous complexing reactions and heterogeneous mineral precipitation/dissolution, ion exchange, surface complexation and a multirate kinetic sorption model. PFLOTRAN has demonstrated petascale performance using 217 processor cores on problems composed of over 2 billion degrees of freedom. The code is currently being applied to simulate uranium transport at the Hanford 300 Area and CO2 sequestration in deep geologic formations.},
doi = {10.2174/97816080530631120101},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}

Book:
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