Hardware Requirements
Like TOUGH2, TOUGHREACT is written in FORTRAN 77. It has been tested on various computer platforms, including Microsoft Windows- and Linux-based PCs, SUN Ultrasparc systems, Compaq Alpha-based workstations, Apple Macintosh G4 and G5 computers, and IBM RISC System/6000 workstations. An effort was made to have the TOUGHREACT source code comply with the ANSIX3.9-1978 (FORTRAN 77) standard, and on most machines the code should compile and run without modification. TOUGHREACT (like TOUGH2 V2) requires 64-bit arithmetic (8 byte word length for floating point numbers) for successful execution. Two versions of the TOUGHREACT source program are available on the distribution compact diskette (CD). One contains IMPLICIT DOUBLE PRECISION (A-H, O-Z) and IMPLICIT INTEGER*8 (I-N) statements that will automatically generate 64-bit arithmetic on 32 bit processors. Another contains the same source code without the INTEGER*8 statements, because many PC compilers do not recognize the *8 statements. The latter version may require special compiler options to generate 64-bit code at compile time. The distribution CD includes a README file, the documentation, source files, some executable files generated from COMPAQ Visual Fortran compiler 6.6 on a PC, and sample problems. Click here for step-by-step compilation instructions for Compaq Visual Fortran. Several MAKEFILEs for different computer platforms such as SUN SPARC Workstation, Compaq ALPHA Workstation, Intel Fortran Compiler on Linux, g77 on Apple Macintosh G4 and G5 computers, and IBM RISC System/6000 workstation are provided in a subdirectory of the CD. Details on compilation, linking, and program installation and execution are given in the README file.
The computer memory required by TOUGHREACT depends on the problem size. Parameter statements are used in three INCLUDE files: T2 (for fluid and heat flow dimension parameters), PERM23.INC for extra permeability-porosity coupling parameters, and CHEMPAR23.INC file (for reactive chemistry dimension parameters). All major arrays in the problem are automatically adjusted according to these dimension parameters. Different size problems can be modeled by changing the dimensions in the parameter statements, compiling all source files, and linking them to create an executable file. In the distribution CD, some major dimensioning variables are specified in the two INCLUDE files as follows: MNEL = 8000 (maximum number of grid blocks), MNCON = 20000 (maximum number of connections), MPRI = 20 (maximum number of primary species), MAQX = 70 (maximum number of secondary species), MMIN = 32 (maximum number of minerals), MGAS = 5 (maximum number of gaseous species), and MEXC = 5 (maximum number of cation-exchangeable species). At the beginning of a simulation, the program automatically checks the array dimensions related to reactive geochemistry. If the dimensions are insufficient for the specific problem, it provides the user a message to change the parameter statements.
As an example, a 2-D problem of the Drift Scale Test at Yucca Mountain (Nevada) with 4,900 grid blocks, 30 minerals, 14 primary aqueous species, 46 secondary aqueous species, and 1 gaseous species (in addition to air and water vapor) were handled with TOUGHREACT on a Compaq ALPHA Workstation (similar to Sample Problem 4 in the manual).
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