iTOUGH2 Universal Optimization Using the PEST Protocol

Abstract

iTOUGH2 (http://www-esd.lbl.gov/iTOUGH2) is a computer program for parameter estimation, sensitivity analysis, and uncertainty propagation analysis [Finsterle, 2007a, b, c]. iTOUGH2 contains a number of local and global minimization algorithms for automatic calibration of a model against measured data, or for the solution of other, more general optimization problems (see, for example, Finsterle [2005]). A detailed residual and estimation uncertainty analysis is conducted to assess the inversion results. Moreover, iTOUGH2 can be used to perform a formal sensitivity analysis, or to conduct Monte Carlo simulations for the examination for prediction uncertainties. iTOUGH2's capabilities are continually enhanced. As the name implies, iTOUGH2 is developed for use in conjunction with the TOUGH2 forward simulator for nonisothermal multiphase flow in porous and fractured media [Pruess, 1991]. However, iTOUGH2 provides FORTRAN interfaces for the estimation of user-specified parameters (see subroutine USERPAR) based on user-specified observations (see subroutine USEROBS). These user interfaces can be invoked to add new parameter or observation types to the standard set provided in iTOUGH2. They can also be linked to non-TOUGH2 models, i.e., iTOUGH2 can be used as a universal optimization code, similar to other model-independent, nonlinear parameter estimation packages such as PEST [Doherty, 2008] or UCODE [Poeter and Hill, 1998]. However, to make iTOUGH2's optimization capabilities available for use with an external code, the user is required to write some FORTRAN code that provides the link between the iTOUGH2 parameter vector and the input parameters of the external code, and between the output variables of the external code and the iTOUGH2 observation vector. While allowing for maximum flexibility, the coding requirement of this approach limits its applicability to those users with FORTRAN coding knowledge. To make iTOUGH2 capabilities accessible to many application models, the PEST protocol [Doherty, 2007] has been implemented into iTOUGH2. This protocol enables communication between the application (which can be a single 'black-box' executable or a script or batch file that calls multiple codes) and iTOUGH2. The concept requires that for the application model: (1) Input is provided on one or more ASCII text input files; (2) Output is returned to one or more ASCII text output files; (3) The model is run using a system command (executable or script/batch file); and (4) The model runs to completion without any user intervention. For each forward run invoked by iTOUGH2, select parameters cited within the application model input files are then overwritten with values provided by iTOUGH2, and select variables cited within the output files are extracted and returned to iTOUGH2. It should be noted that the core of iTOUGH2, i.e., its optimization routines and related analysis tools, remains unchanged; it is only the communication format between input parameters, the application model, and output variables that are borrowed from PEST. The interface routines have been provided by Doherty [2007]. The iTOUGH2-PEST architecture is shown in Figure 1. This manual contains installation instructions for the iTOUGH2-PEST module, and describes the PEST protocol as well as the input formats needed in iTOUGH2. Examples are provided that demonstrate the use of model-independent optimization and analysis using iTOUGH2.