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*********************** T2VOC, a Module for TOUGH2 **********************
*********************** for 3-phase flow **********************
*********************** of Water, Air, and NAPL **********************
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*********************** Version 1.0, March 1995 **********************
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.......READ.ME..........READ.ME..........READ.ME..........READ.ME........
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...............................Update 1/98..............................
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This flyer contains brief instructions for installing and running
T2VOC, a TOUGH2 module for 3-phase flow of water, air, and a volatile
organic compound (VOC). T2VOC was designed to simulate processes such as
the migration of hazardous non-aqueous phase liquids (NAPLs) in variably
saturated media, forced vacuum extraction of organic chemical vapors
from the unsaturated zone (soil vapor extraction), evaporation and
diffusion of chemical vapors in the unsaturated zone, air injection into
the saturated zone for removal of volatile organics (air sparging),
direct pumping of contaminated water and free product, and steam
injection for the removal of NAPLs from contaminated soils and aquifers.
For successful applications of T2VOC, users are urged to peruse the
T2VOC User's Guide (Falta, Pruess, Finsterle and Battistelli, 1995). The
user's guide includes a description of the physical processes modeled by
T2VOC, and a summary of mathematical model and numerical methods used.
It also provides a complete reference to the preparation of input data,
and presents a number of sample problems that can serve as a guide for
the development of new applications. Additional references that will be
useful for T2VOC users are given below.
T2VOC is distributed on 3.5'' diskettes, written in DOS (IBM-AT)
compatible format. The distribution includes the following 16 files.
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(1) read.me - the file you're reading.
(2) t2voc.f - single-precision FORTRAN77 source code for the 3-phase
water/air/NAPL module for TOUGH2.
(3) t2voc.for - double-precision (REAL*8) version for PCs.
(4) install.bat - DOS command file for installation of T2VOC on PCs.
(5) yesno.exe - auxiliary file, which needs to be present on the
installation diskette for installation on PCs.
(6) makefile - utility file for PCs. It contains the required
commands and instructions to compile, link and create
an executable file T2VOC using the LAHEY Fortran
compiler Ver. 5.XX. Can be modified to customize
installation of T2VOC.
(7) rgdif - one-dimensional gas diffusion (problem 1)
(8) rblev - Buckley-Leverett problem (problem 2)
(9) rtce1 - TCE injection in laboratory column (problem 3, part 1)
(10) rtce2 - TCE waterflood (problem 3, part 2)
(11) rtce3 - steam sweep of TCE (problem 3, part 3)
(12) rfs1 - 2-D gravity-capillary equilibrium (problem 4, part 1)
(13) rfs2 - Xylene spill (problem 4, part 2)
(14) rfs3 - Xylene redistribution (problem 4, part 3)
(15) rfs4 - steam sweep of Xylene (problem 4, part 4)
(16) voc.data - compilation of thermophysical property data for
selected VOCs.
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To assemble an executable code, the standard TOUGH2 (or TOUGH2-PC)
program modules are needed in addition to the files listed above.
Like other members of the TOUGH/MULKOM family of codes, T2VOC
requires 64-bit arithmetic. The standard version of the code (file 2,
t2voc.f) is intrinsically single precision, and may be used on 64-bit
processors, or on 32-bit processors whose compiler has an internal
double-precision "switch." For example, on an IBM RS/6000 workstation
with a 32-bit CPU, compilation should be made with the option
"-qautodbl=dblpad" to obtain 64-bit arithmetic; on Sun and Solbourne
workstations the same effect is achieved by specifying the "-r8" compiler
option. File 3 is an intrinsically double-precision (IMPLICIT REAL*8)
version of the T2VOC source code, specifically designed for installation
on PCs. Files 4-6 are auxiliary files for PCs.
Files (7) - (15) are input files for the sample problems that are
described in the T2VOC User's Guide. Users should run several of these
problems and check their output against the results given in the
user's guide, to verify proper code installation. Users are cautioned
that somewhat different code behavior is to be expected on different
platforms. More specifically, slight differences in number of
significant digits and roundoff may affect the linear equation solution
and, in turn, the Newton-Raphson iteration process. If convergence of
the Newton-Raphson process is achieved in a different number of
iterations, subsequent time steps and associated time truncation
errors may be different, leading to some differences in simulated
results at specified times. Because of these sensitivities, users are
urged to experiment and try different linear equation solvers by way
of the MOP(21) parameter.
File (16), assembled by George Moridis, includes sets of property
data for some of the more commonly encountered VOCs, in ready-to-go
T2VOC-compatible CHEMP data blocks. This should facilitate the
development of new applications.
T2VOC is not a free-standing code but is an extension of the TOUGH2
simulator, and needs to be used in conjunction with TOUGH2. As with
other variants of TOUGH2, it is applicable to regular and irregular flow
systems in one, two, and three dimensions, and to porous as well as
fractured media. The standard version of T2VOC (file 2, t2voc.f) can be
used either with the original TOUGH2 version, that included the MA28
direct solver (released in April 1991), or with the recently released
version that includes a package of preconditioned conjugate gradient
solvers (Moridis and Pruess, 1995). The latter is highly recommended,
as it makes possible the solution of large 2-D and 3-D problems with
thousands of grid blocks. The PC-version of T2VOC (file 3, t2voc.for)
is designed for linking with the PC-version of TOUGH2, as released in
January 1995.
INSTALLATION OF THE STANDARD VERSION
The standard TOUGH2 FORTRAN77 source code consists of the files
t2m.f, eosx.f, meshm.f, t2f.f, and ma28.f, where eosx.f is any one of
a number of different fluid property (equation-of-state) modules. To
illustrate the assembly of T2VOC, we list the compilation and linking
commands that would be used on an IBM RS/6000 workstation. "Standard"
TOUGH2 with the EOS3 module (water, air) would be compiled and linked
into an executable "x3" as follows.
xlf -c -qautodbl=dblpad t2m.f eos3.f meshm.f t2f.f ma28.f
xlf -o x3 t2m.o eos3.o meshm.o t2f.o ma28.o
(Depending on the compiler available, various levels of optimization
may also be invoked).
To use the T2VOC module, the FORTRAN77 program file t2voc.f should
be compiled and linked in place of the TOUGH2 modules t2m.f and eosx.f.
As T2VOC includes its own equation-of-state package no additional
EOS-module is required. On an IBM RS/6000, the compilation and linking
instructions for producing an executable "xvoc" are as follows:
xlf -c -qautodbl=dblpad t2voc.f meshm.f t2f.f ma28.f
xlf -o xvoc t2voc.o meshm.o t2f.o ma28.o
Execution of an input file rgdif (first sample problem) would be
made with the command
xvoc rgdif.out
where output is printed to file rgdif.out.
The file t2voc.f includes a number of new subroutines for calculating
thermophysical properties of the VOC, as well as modified versions of
some of the same program units that appear in standard TOUGH2 (see
Table 1 in the user's guide). This will create a situation of "duplicate
names" during the linking process. On most computers the linker will
simply use the first program unit with a given name, and will ignore
subsequent program units with the same name. On some computers the
presence of duplicate names during linking will create a fatal error.
This can be avoided by removing the unwanted program units or, more
simply, by changing their names. For example, t2voc.f includes a
modified version of subroutine INPUT. If a name conflict appears during
linking, the user should, prior to compilation, change the name of INPUT
in TOUGH2 file t2f.f to INPUX, say.
The preferred setup of T2VOC is with the preconditioned conjugate
gradient module, T2CG1. This is accomplished by compiling and linking
the program file "t2cg1.f" in front of the other object codes. On an
IBM RS/6000 the linking instruction for making an executable xvoc1 is
as follows:
xlf -o xvoc1 t2cg1.o t2voc.o meshm.o t2f.o ma28.o
Note that again duplicate names may appear, with t2cg1.f containing
program units that supersede some of the units in t2voc.f as well as in
standard TOUGH2. The default options for T2VOC are to solve NEQ = 4
balance equations for NK = 3 mass components and heat, and to treat
the flow of NPH = 3 phases. It is recommended to specify the
dimensioning parameters in the main program of t2cg1.f (or t2m.f)
accordingly, i.e., MNEQ = 4, MNK = 3, and MNPH = 3.
INSTALLATION ON PCs
The PC version of TOUGH2 consists of the files t2cg1.for, eosx.for,
meshm.for, t2f.for, and ma28.for, where eosx.for is any one of a number
of different fluid property (equation-of-state) modules. To use the
T2VOC-PC module, the FORTRAN77 program file t2voc.for should be compiled
and linked with the TOUGH2-PC modules except eosx.for. T2VOC includes its
own equation-of-state package, therefore, no additional EOS-module is
required.
Several utility files (install.bat, yesno.exe, and makefile) are
included in the distribution diskette to facilitate code installation and
setup on PCs. The install.bat and makefile utility files may be
customized as desired by the user. Assuming that TOUGH2-PC was installed
as suggested in the January 1995 READ.ME flyer, the installation of
T2VOC with the provided utility files proceeds as follows.
(1) Insert the distribution diskette in drive B:, type INSTALL and
press . The install.bat file will (a) check for the
existence of TOUGH2-PC, (b) install T2VOC-PC in a subdirectory
T2VOC under TOUGH2, and (c) copy the files t2cg1.for, meshm.for,
t2f.for, and ma28.for from the TOUGH2 directory to the T2VOC
subdirectory.
The install.bat file will also create a subdirectory DEVELOP
under T2VOC, and will write all input files for sample problems
into that directory.
(2) To avoid fatal "duplicate name" errors during linking, remove or
rename the following program units in module T2F.FOR in
subdirectory T2VOC: INPUT, MULTI, RELP, PCAP. For our T2VOC-PC
tests these routines were renamed INPUTX, MULTIX, RELPX, PCAPX.
We also recommend that, prior to compilation and linking,
dimensioning parameters in the main program (file T2CG1.FOR) be
changed to MNEQ = 4, MNK = 3, and MNPH = 3.
(3) Within the T2VOC directory, type the following command:
make
The code will then be compiled and linked and, if the "makefile" file
provided on the distribution diskette was not modified, an executable
T2VOC.EXE will be written to the T2VOC\DEVELOP directory.
As an example of code execution, part 4 of sample problem 4, steam
sweep of a xylene plume, would be run in the T2VOC\DEVELOP directory
with the following command,
t2voc rfs4.out
where output would be directed to the file "rfs4.out". The ">rfs4.out"
part of the command is optional; if it is not present all output will
be displayed on the screen.
We mention that, whereas t2voc.f includes program units TOUGH2 (main
program), VV, IO, FLOP, and SECOND, these have been removed from
t2voc.for, to avoid "duplicate name" problems during linking. FORMAT
statements with more than 127 'X' field spaces have been modified
according to 129X --> 120X,9X, to avoid a problem with version 5.XX of
the LAHEY compiler.
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The T2VOC, TOUGH2, and T2CG1 codes are available from the U.S.
Department of Energy's software distribution center:
Energy Science and Technology Software Center
P.O. Box 1020
Oak Ridge, Tennessee 37831-1020
U.S.A.
phone (423) 576-2606
fax (423) 576-6436
email: estsc@adonis.osti.gov
WorldWideWeb: http://www.osti.gov/estsc/
For questions or comments, contact:
Karsten Pruess Ronald W. Falta
Mail Stop 90-1116 Earth Sciences Department
Lawrence Berkeley Laboratory Clemson University
Berkeley, CA 94720 Clemson, SC 29634-1908
U.S.A. U.S.A.
email: K_Pruess@lbl.gov email: ron@geology.clemson.edu
Users are requested to tell us about any bugs that may be encountered.
We also like to hear about code improvements and enhancements; send
e-mail to K_Pruess@lbl.gov.
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* Additional information is available on the TOUGH2 homepage on the web *
* *
* http://www-esd.lbl.gov/TOUGH2/ *
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REFERENCES
R.W. Falta, K. Pruess, S. Finsterle, and A. Battistelli, "T2VOC
User's Guide," Lawrence Berkeley Laboratory Report LBL-36400,
March 1995.
G.J. Moridis and K. Pruess, "T2CG1, A Package of Preconditioned
Conjugate Gradient Solvers for the TOUGH2 Family of Codes,"
Lawrence Berkeley Laboratory Report LBL-36235, March 1995.
R.W. Falta, K. Pruess, I. Javandel, and P.A. Witherspoon, "Numerical
Modeling of Steam Injection for the Removal of Nonaqueous Liquids
From the Subsurface, 1. Numerical Formulation," Water Res. Res.,
Vol. 28, No. 2, pp. 433-449, 1992.
R.W. Falta, K. Pruess, I. Javandel, and P.A. Witherspoon, "Numerical
Modeling of Steam Injection for the Removal of Nonaqueous Liquids
From the Subsurface, 2. Code Validation and Application," Water Res.
Res., Vol. 28, No. 2, pp. 451-465, 1992.
K. Pruess, TOUGH2 - A General-Purpose Numerical Simulator for
Multiphase Fluid and Heat Flow, Lawrence Berkeley Laboratory Report
LBL-29400, May 1991.
K. Pruess, TOUGH User's Guide, Lawrence Berkeley Laboratory Report
LBL-20700, June 1987 (also available as Nuclear Regulatory
Commission Report NUREG/CR-4645).
E. Antunez performed the adaptation of T2VOC for PC.
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.......READ.ME..........READ.ME..........READ.ME..........READ.ME........
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