MINTEQA2
Metal Speciation Equilibrium Model for Surface and Ground Water
Version 3.12 Beta for UNIX
PRODEFA2
Problem Definition Program for MINTEQA2
Version 3.12 Beta for UNIX
U.S. EPA Release, August 1996
Center for Exposure Assessment Modeling (CEAM)
National Exposure Research Lab - Ecosystems Research Division
Office of Research and Development (ORD)
U.S. Environmental Protection Agency (U.S. EPA)
960 College Station Road
Athens, Georgia 30605-2700
706/355-8400
_________________________________________________________________
CONTENTS
Introduction
Abstract
Documentation
Distribution Files
File Name and Content
Development System
Routine Execution
Run Time and Performance
Minimum File Configuration
Modification
Technical Help Contact
Disclaimer
_________________________________________________________________
INTRODUCTION
MINTEQA2 is a geochemical model capable of calculating
equilibrium aqueous speciation, adsorption, gas phase
partitioning, solid phase saturation states, and
precipitation-dissolution of metals. MINTEQA2 can solve a broad
range of chemical equilibrium problems. The model contains an
extensive thermodynamic data base and seven different algorithms
for calculating adsorption.
PRODEFA2, the Problem Definition Program for MINTEQA2, is an
interactive program that assists the user in developing and
building an input data file for the MINTEQA2 model.
For a list of modifications since the last release of the
MINTEQA2 model system (version 3.11, December 1991), refer to the
files release.txt and update.txt (refer to FILE NAME AND CONTENT
section).
NOTE: For convenience, the terms "MINTEQ model
system", "MINTEQA2 model system", "MINTEQA2", or
"MINTEQ" will be used in this document to refer to the
MINTEQA2 model and all associated support files and
programs, to include the PRODEFA2 program, as a single
unit. Therefore, the terms "MINTEQ", "MINTEQA2",
"MINTEQA2 model system", and "MINTEQ model system" are
synonymous for purposes of this document.
_________________________________________________________________
ABSTRACT
Refer to file abstract.txt for an abstract of the MINTEQ model
system (refer to FILE NAME AND CONTENT section).
_________________________________________________________________
DOCUMENTATION
It is recommended that the user obtain and reference the
documents listed below to operate and apply the MINTEQA2 model
system.
Copies of the following documents are included within the
Internet distribution files minteqa2.tar.Z and minteqa2.read.me.
Refer to FILE NAME AND CONTENT and MINIMUM FILE CONFIGURATION
sections for further information.
Document Name(s) File Name(s)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ ~~~~~~~~~~~~~~
MINTEQA2 model system general execution minteqa2.read.me
user support guide
MINTEQA2 Model System Release Notes release.txt
MINTEQA2 Model System Update Notes update.txt
(Enhancements/updates/additions not
covered within current user manual)
MINTEQA2 Model System Abstract abstract.txt
Description of Thermodynamic Database Files database.txt
MINTEQA2/PRODEFA2, A Geochemical Assessment MINTEQA2.DOC
Model for Environmental Systems:
Version 3.0 User's Manual
CEAM Software Product User Response Form response.txt
These documents should be retained by the requester for future
reference.
NOTE: The file minteqa2.read.me and those ending in
.txt are ASCII text (non-binary) files that can be
displayed on the monitor screen by using the UNIX
'more' command (e.g., more minteqa2.read.me). The file
MINTEQA2.DOC is a WordPerfect (binary) document file
that can only be viewed and/or printed within
WordPerfect.
_________________________________________________________________
DISTRIBUTION FILES
NOTE: k=1,024; m=1,048,576; b=1 byte
The distribution files contain the Metal Speciation Equilibrium
Model for Surface and Ground Water (MINTEQA2, Version 3.12 Beta
for UNIX) and Problem Definition Program for MINTEQA2 (PRODEFA2,
Version 3.12 Beta for UNIX), U.S. EPA releases, dated August
1996, for platforms running under the UNIX operating system and
its variants. The run-time files are distributed in tarred and
compressed UNIX based binary format.
This model system is designed for the UNIX family of workstation,
mainframe, and/or compatible systems (refer to DEVELOPMENT
SYSTEM). There are no hardware specific commands, options,
and/or FORTRAN statements within the MINTEQA2 model system. It
has been compiled, linked, and executed under a variety of UNIX
hardware and software platforms. It should be compatible with
any standard hardware/software platform running UNIX variants.
For further information refer to the DEVELOPMENT SYSTEM section.
To install the MINTEQA2 model system and/or related support files
and programs on a hard disk
o down load the compressed distribution file
o uncompress the distribution file (e.g., uncompress
minteqa2.tar.Z)
o untar the software product file (e.g., tar xvf
minteqa2.tar)
o change to the product sub-directory (e.g., cd minteqa2)
o execute 'makeexes' command to build executable files
(e.g., ./makeexes)
o execute or start an xterm session (e.g., xterm)
o execute the software product (e.g., ./prodrun, ./minrun,
./frmtrun, or ./unfmtrun)
The following FILE NAME AND CONTENT section provides a brief
functional description of each file by name or file name
extension type. Other sections in this document contain
information about
o system development tools used to build the UNIX release of
the MINTEQA2 model system
o recommended hardware and software configuration for the
execution of the model system and all support programs
o program execution
o minimum file configuration
o program modification
o technical support
_________________________________________________________________
FILE NAME AND CONTENT
The distribution file exists in a tarred and compressed format to
save disk space and file transfer time. This section contains a
description of each file that can be decompressed from the
compressed distribution file.
Follow the instructions in the DISTRIBUTION FILES section to
install, decompress (extract), and restore file(s) to their
original name and size in order to place the MINTEQA2 model
system in a usable format on a hard disk. For comparison
purposes, the original date and time of creation are also
restored with each file.
NOTE: Execution of the uncompress and tar commands can
extract all MINTEQA2 model system files. These files
are automatically stored into sub-directories on the
hard disk. Below the default installation directory
(e.g., minteqa2), all files are grouped and listed by
the appropriate sub-directory name into which they will
be automatically stored by the tar command.
** Sub-directory ./readme:
NOTE: The following files are ASCII text (non-binary)
files that can be displayed on the monitor screen with
the UNIX 'more' command.
minteqa2.read.me - MINTEQA2 model system execution and general
support guide.
release.txt - Summary of corrections and/or changes between
release versions.
update.txt - Summary of enhancements, updates, and additions
not covered in the current user manual.
abstract.txt - MINTEQA2 Model System Abstract.
response.txt - CEAM Software Product User Response Form.
** Sub-directory ./document:
NOTE: The following file is a WordPerfect (binary)
compatible file that can only be viewed and/or printed
within the WordPerfect application software system.
MINTEQA2.DOC - MINTEQA2 Model System User's Manual.
NOTE: The following file is an ASCII text (non-binary)
file that can be displayed on the monitor screen with
the UNIX 'more' command.
database.txt - Description of Thermodynamic Database Files
** Sub-directory . (default installation sub-directory, e.g.,
minteqa2):
makeexes - A script (command) file used to execute four (4)
"make" script (command) files. To execute, type
./makeexes
at the UNIX system prompt then press the
key. A "make" script (command) file compiles and
link edits model, program, and/or all support
library FORTRAN source code files (*.INC, *.f).
Refer to the program listings for in-code
documentation.
The execution of this script command produces new
or replaces existing executable task image files
(xminteqx.exe, xprodefx.exe, xfrmtx.exe,
xunfrmtx.exe) for the MINTEQA2 model system. This
command file must be executed at least once after
all distribution files are uncompressed and
untarred. Otherwise, it only needs to be executed
if changes have been made in FORTRAN source code
file(s), not input/output data file(s).
WARNING: Any task image file (*.exe) should only be
executed using the corresponding script command file
provided. For further information, refer to
explanations of the files makefrmt, makeunfrmt,
makefile (MINTEQA2), and/or makefile (PRODEFA2).
minrun - A script (command) file used to execute the
MINTEQA2 model. To execute, type
./minrun
at the UNIX system prompt, press the key,
then respond to the information screen(s) and/or
prompt(s) displayed on the monitor screen. For
further information on executing MINTEQA2, refer
to the ROUTINE EXECUTION section.
mintopen.scr - Welcome and CEAM information screen displayed
before the execution of the MINTEQA2 model via the
script command file minrun. This is an ASCII text
(non-binary) file that can be displayed on the
monitor screen with the UNIX 'more' command.
prodrun - A script (command) file used to execute the
PRODEFA2 program. To execute, type
./prodrun
at the UNIX system prompt, press the key,
then respond to the information screen(s) and/or
prompt(s) displayed on the monitor screen. For
further information on executing PRODEFA2, refer
to the ROUTINE EXECUTION section.
frmtrun - A script (command) file used to execute the FRMT
(FORMAT) program. To execute, type
./frmtrun
at the UNIX system prompt then press the
key. This program can be used to convert the
files THERMO.UNF and TYPE6.UNF from unformatted
(binary) to formatted ASCII text (non-binary)
files (THERMO.DBS and TYPE6.DBS). If a file is
stored in ASCII text format, it can be displayed
on the monitor with the UNIX 'more' command, or
viewed or edited using any editor program that can
read and save a file to disk in ASCII text (non-
binary) format. For further information on
executing FRMT, refer to the ROUTINE EXECUTION
section.
unfmtrun - A script (command) file used to execute the UNFRMT
(UNFORMAT) program. To execute, type
./unfmtrun
at the UNIX system prompt then press the
key. This program can be used to convert the
files THERMO.DBS and TYPE6.DBS from formatted
(non-binary) to unformatted (binary) files
(THERMO.UNF and TYPE6.UNF). The files THERMO.UNF
and TYPE6.UNF are read and processed by the
MINTEQA2 model or the PRODEFA2 program.
ERROR.DBS - Chemical thermodynamic data base files that
GASES.DBS provide input to and will be read automatically by
REDOX.DBS the MINTEQA2 model and PRODEFA2 program. These
COMP.DBS files are formatted, ASCII text (non-binary),
ANALYT.DBS sequential files that can be displayed on the
ALK.DBS monitor with the UNIX 'more' command.
COMPLIG.DBS
THERMO.UNF - Chemical thermodynamic data base files that
TYPE6.UNF provide input to and will be read automatically by
the MINTEQA2 model and PRODEFA2 program. These
files are unformatted (binary), sequential files.
Therefore, do not attempt to print or display
these files on the monitor.
THERMO.DBS - Formatted, sequential versions of the THERMO.UNF
TYPE6.DBS and TYPE6.UNF chemical thermodynamic data base
files. These files are formatted, ASCII text
(non-binary), sequential files that can be
displayed on the monitor screen with the UNIX
'more' command, or viewed or edited using any
editor program that can read and save a file to
disk in ASCII text (non-binary) format.
FEO-DLM.DBS - An auxiliary data base file containing reactions
defining 42 surface species for an iron oxide
surface using the diffuse-layer model. This file
is read automatically and used as input by the
PRODEFA2 program.
NOTE: User defined MINTEQA2 model input data and
output listing files are ASCII (non-binary) text files
that can be displayed on the monitor screen with the
UNIX 'more' command. These files can also be viewed or
edited using any editor program that can read and save
a file to disk in ASCII text (non-binary) format.
NOTE: An input or output file path specification
and/or file name, as typed at a MINTEQA2 model or
PRODEFA2 program run-time prompt must be a unique and
valid UNIX path and/or file name. An input data file
must also be a valid MINTEQA2 model and/or PRODEFA2
program file name -- either furnished with the
distribution package or created, designated, and named
by the user. A file name used as input data for the
MINTEQA2 model or PRODEFA2 program will be processed
and executed in that run of the model or program.
NOTE: Refer to the explanation of the output/*.OUT
files for a procedure to compare the contents of an
output file produced by the MINTEQA2 model on the users
system to an output file provided within the Internet
distribution file minteqa2.tar.Z. The user must
specify file name(s) at run time prompts issued by the
MINTEQA2 model or the PRODEFA2 program. A file name
entered by the user at a run-time prompt will be
processed and executed in the run of the model or
program.
NOTE: Test data files furnished with the distribution
version of the MINTEQA2 model system may not be
representative of a "real world" problem and/or data.
The test data files have been furnished for testing the
installation of the MINTEQA2 model system and for
instruction by example. In general, these input test
data files are not intended to be representative of
full scale model simulations. They were developed to
test the installation of significant sections of model
code.
*.INP - Example input data files (7) to test the
installation and demonstrate application of the
MINTEQA2 model. These data files are also
furnished to provide instruction by example and
can be used as templates for the preparation of
new or modified input files through the PRODEFA2
program.
To test the installation, execute the MINTEQA2
model using each file as an input data file. The
MINTEQA2 model interactively prompts the user for
the name of the input and output files.
** Sub-directory ./output:
NOTE: The symbol "" represents pressing the
, , or carriage return key. Responses
and key strokes that can be typed by the user are
underlined with the hyphen character (-) and/or
enclosed by the angle bracket characters (<>).
For further information on executing the MINTEQA2 model
or the PRODEFA2 program, refer to files minrun or
prodrun in this section or refer to the ROUTINE
EXECUTION section.
*.OUT - Output listing files (7) produced by the MINTEQA2
model using seven (7) corresponding test input
data files (*.INP) as described above and provided
with the distribution release.
After executing the MINTEQA2 model with each test
input data file, compare the contents of the
output file produced (e.g., TEST1A.OUT as named at
a run time prompt by the user) with the
corresponding output file provided and stored
within the sub-directory output (e.g.,
output/TEST1A.OUT). To compare file contents, use
the UNIX 'diff' file compare command, or print
both files then compare contents by hand.
Since the output files contain a date and time
stamp, the user might prefer not to use the UNIX
'diff' file compare command. If not it is
suggested that the user print and compare files
line by line, paying careful attention to the
values stored in the output file under the
following heading:
------------------------------------------------------
----------- EQUILIBRATED MASS DISTRIBUTION -----------
Repeat this procedure for each test input data file provided.
Example MINTEQA2 interactive (non-batch) execution and file
comparison sequence:
1) Change the default sub-directory to the installation sub-
directory (e.g., minteqa2). Use the UNIX 'cd' (change
directory) command at the UNIX system prompt:
cd minteqa2
-----------
2) Start and change control to an xterm session.
xterm
-----
3) Execute the MINTEQA2 model.
./minrun
--------
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Initial MINTEQA2 banner/registration screen displayed
here...press the key to continue model execution...)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
**************************************************************************
* Equilibrium Metal Speciation Model *
* (MINTEQA2) *
* Version 3.12 Beta / August 1996 *
**************************************************************************
* User should register with: *
* Center for Exposure Assessment Modeling (CEAM) *
* National Exposure Research Laboratory - Ecosystems Research Division *
* U.S. Environmental Protection Agency (US EPA) *
* 960 College Station Road *
* Athens, Georgia 30605-2700 *
**************************************************************************
* Voice: 706/355-8400 e-mail: ceam@epamail.epa.gov *
**************************************************************************
* Example usage: ./minrun or ./minrun *
**************************************************************************
Press or key to begin MINTEQA2 execution
--No more--
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Screen cleared, then MINTEQA2 Version 3.12 Beta run time prompts
displayed on monitor screen...)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
Loading MINTEQA2 task image file...wait...
MINTEQA2 Version 3.12 (Beta)
U.S. Environmental Protection Agency
Center for Exposure Assessment Modeling, Athens, GA. 30605-2700
TEST1A.INP <- Type input data file name (use X to exit), then press .
----------
TEST1A.OUT <- Type output listing file name, then press .
----------
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Screen cleared, then MINTEQA2 Version 3.12 Beta execution run
time status, diagnostic, and information screen and messages
displayed here while the model executes. When execution is
complete the following messages are displayed on the monitor
screen...)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
MINTEQA2 EXECUTION COMPLETED NORMALLY
MINTEQA2 program execution complete.
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
(Compare output file supplied to that produced.)
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
diff output/TEST1A.OUT TEST1A.OUT | more
----------------------------------------
** Sub-directory ./prodhelp
TEST1A.HLP - Example SAMPLE.QUE files from the execution of the
TEST1B.HLP PRODEFA2 program. These files show responses to
the PRODEFA2 program's interactive prompts when
building input data files TEST1A.INP and
TEST1B.INP for the MINTEQA2 model. These are
ASCII text (non-binary), sequential files that can
be displayed on the monitor screen with the UNIX
'more' command, or viewed using any editor program
that can read a file stored in ASCII text (non-
binary) format.
Refer to the subsection below entitled "Special
Run Time Files" for further explanation of the
SAMPLE.QUE file produced by the PRODEFA2 program.
** Sub-directory ./mintcode
makefile - A "make" script (command) file that compiles and
link edits the MINTEQA2 model FORTRAN source code
files (*.INC, *.f). Refer to the program listings
for in-code documentation.
The execution of this "make" command produces a
new or replaces an existing executable task image
file (xminteqx.exe) for the MINTEQA2 model. This
command file is called by the 'makeexes' command
file and must be executed at least once after all
distribution files are uncompressed and untarred.
Otherwise, it only needs to be executed if changes
have been made in the FORTRAN source code, not an
input/output data file. To execute, change
directory to the mintcode sub-directory, (i.e., cd
mintcode), then type
make
at the UNIX system prompt, then press the
key.
*.INC - FORTRAN source code "include" files containing
FORTRAN COMMON block declarations for the MINTEQA2
model. These files are automatically included or
"copied" into FORTRAN source code files (*.f)
during compilation.
*.f - FORTRAN source code files for the MINTEQA2 model,
UNIX version 3.12 Beta.
** Sub-directory ./prodcode
makefile - A "make" script (command) file that compiles and
link edits the PRODEFA2 program FORTRAN source
code files (*.INC, *.f). Refer to the program
listings for in-code documentation.
The execution of this "make" command produces a
new or replaces an existing executable task image
file (xprodefx.exe) for the PRODEFA2 program.
This command file is called by the 'makeexes'
command file and must be executed at least once
after all distribution files are uncompressed and
untarred. Otherwise, it only needs to be executed
if changes have been made in the FORTRAN source
code, not an input/output data file. To execute,
change directory to the prodcode sub-directory,
(i.e., cd prodcode), then type
make
at the UNIX system prompt, then press the
key.
*.INC - FORTRAN source code "include" files containing
FORTRAN COMMON block declarations for the PRODEFA2
program. These files are automatically included
or "copied" into FORTRAN source code files (*.f)
during compilation.
*.f - FORTRAN source code files for the PRODEFA2
program, UNIX version 3.12 Beta.
** Sub-directory ./frmtcode
makefrmt - A "make" script (command) file that compiles and
link edits the FORMAT program FORTRAN source code
file (frmt.f). Refer to the program listings for
in-code documentation.
The execution of this "make" command produces a
new or replaces an existing executable task image
file (xfrmtx.exe) for the FORMAT program. This
command file is called by the 'makeexes' command
file and must be executed at least once after all
distribution files are uncompressed and untarred.
Otherwise, it only needs to be executed if changes
have been made in the FORTRAN source code, not an
input/output data file. To execute, change
directory to the frmtcode sub-directory, (i.e., cd
frmtcode), then type
make -f makefrmt
at the UNIX system prompt, then press the
key.
makeunfrmt - A "make" script (command) file that compiles and
link edits the UNFORMAT program FORTRAN source
code file (unfrmt.f). Refer to the program
listings for in-code documentation.
The execution of this "make" command produces a
new or replaces an existing executable task image
file (xunfrmtx.exe) for the UNFORMAT program.
This command file is called by the 'makeexes'
command file and must be executed at least once
after all distribution files are uncompressed and
untarred. Otherwise, it only needs to be executed
if changes have been made in the FORTRAN source
code, not an input/output data file. To execute,
change directory to the frmtcode sub-directory,
(i.e., cd frmtcode), then type
make -f makeunfrmt
at the UNIX system prompt, then press the
key.
frmt.f - FORTRAN source code files for the FORMAT program,
UNIX version 3.12 Beta.
unfrmt.f - FORTRAN source code files for the UNFORMAT
program, UNIX version 3.12 Beta.
** Sub-directory . (default install sub-directory, e.g.,
minteqa2):
Special Run Time Files
NOTE: The following file(s) are not distributed with
the distribution release. They are created and/or
updated (appended to) automatically when the user
executes the MINTEQA2 model or the PRODEFA2 program.
These files can be cleaned up (i.e., deleted) at any
time by the user.
NOTE: The symbol "" represents pressing the
, , or carriage return key. Responses
and key strokes that can be typed by the user are
underlined with the hyphen character (-) and/or
enclosed by the angle bracket characters (<>).
SAMPLE.QUE - This file is built during the execution of the
PRODEFA2 program. It is an audit trail of an
interactive session with the PRODEFA2 program and
contains (1) a copy of all screen prompts issued
by the program, and (2) the responses given by the
user (during the previous interactive session).
Upon execution of the PRODEFA2 program, the
SAMPLE.QUE file from a previous execution of the
program will be deleted and a new file or audit
trail started. If the user wishes to save the
contents of this file, it must be renamed or
copied to a new file using either the UNIX move
(mv) or copy (cp) command prior to the next
execution of the program. For example:
mv sample.que sample.sav
------------------------
- or -
cp sample.que metals.sav
------------------------
This file is a formatted, ASCII text (non-binary),
sequential file that can be displayed on the
monitor screen with the UNIX 'more' command, or
viewed or edited using any editor program that can
read and save a file to disk in ASCII text (non-
binary) format.
LAST.DAT - A recovery file that can be used to retrieve a
PRODEFA2 built MINTEQA2 input data set in case of
a system crash or fatal user error. This file is
generated automatically by the PRODEFA2 program.
TEST2C.PRN - A special file that can optionally be created by
execution of the MINTEQA2 model. This particular
file will be created when the user executes the
model using the file TEST2C.INP as the input data
file.
A MINTEQA2 model "PRN" output file is in a format
that can be imported by popular spread sheet
software. Creation of this file is controlled by
a flag in the input data file (refer to file
TEST2C.INP). This file is created if it does not
already exist by the same file name. It is
otherwise appended to if it exists by the same
name before execution of the model. Refer to the
MINTEQA2 manual for further details.
_________________________________________________________________
DEVELOPMENT SYSTEM
The following list describes the language and program development
tools used by the Center for Exposure Assessment Modeling to
build version 3.12 Beta of the UNIX implementation of the
MINTEQA2 model system.
Also shown are the recommended minimum hardware and software
configuration for the implementation and execution of this model
and all related support files and programs.
Development System:
Hardware System: Sun SPARCstations 5 and 20
Language: FORTRAN 77
Operating System: SunOS 5.5
Compiler/Link Editor: SPARCompiler FORTRAN Version 3.00
Other Tools: make, xterm
Storage Requirements: Approximate (k=1,024; m=1,048,576)
Hard Disk Drive: Installation: 1,854K bytes
make: 5,364K bytes
Run-time: Up to 5,613K bytes plus space for
user input data files, output, and
temporary files produced by model
(refer to MINIMUM FILE CONFIGURATION
section).
Printer: For *.DOC file only, HP LaserJet III
PostScript or compatible printer or
greater.
Printer Software: For *.DOC file only, WordPerfect
version 5.1 or greater.
_________________________________________________________________
ROUTINE EXECUTION
NOTE: The symbol "" represents pressing the
, , or carriage return key. Responses
and key strokes that can be typed by the user are
underlined with the hyphen character (-) and/or
enclosed by the angle bracket characters (<>).
Introduction
~~~~~~~~~~~~
Complete the installation process to make the full or any portion
of the MINTEQA2 model system and related files resident on a hard
disk drive. This needs to be completed only once for a given
installation of the MINTEQA2 model system.
Storage
~~~~~~~
Verify that the MINTEQA2 model system executable task image files
(*.exe), all run time support files, and user defined input data
file(s) are in the current (default) sub-directory. It is
convenient but not required to have these files in the same
sub-directory.
Routine Execution Steps
~~~~~~~~~~~~~~~~~~~~~~~
Step Description/Action
~~~~ ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
1) Change the default sub-directory to the installation sub-
directory (e.g., minteqa2). Use the 'cd' (change directory)
command at the UNIX system prompt:
cd minteqa2
-- --------
2) Start and change control to an xterm session.
xterm
-----
3) To execute the PRODEFA2 program, type
./prodrun
---------
then respond to the information screen(s) and/or prompt(s)
displayed on the monitor screen.
NOTE: The normal sequence of execution is to execute
the PRODEFA2 program (to create or modify a MINTEQA2
model input file), then to execute the MINTEQA2 model.
4) To execute the MINTEQA2 model, type:
./minrun
--------
After an opening banner/registration screen is displayed on
the monitor, press the key to clear the screen and
continue model execution then respond to the information
screen(s) and/or prompt(s) displayed on the monitor screen.
IMPORTANT NOTE: If the file MININ.DAT
a) already exists in the directory where the MINTEQA2
model is being executed (e.g., minteqa2), and
b) is a properly formatted and parameterized MINTEQA2
model input data set, the MINTEQA2 model will
automatically read and process this file as the input
data file. The MINTEQA2 model will therefore not
prompt the user for the name of either an input or
output file as described above (refer to *.OUT file
description in FILE NAME AND CONTENT section). Under
this condition, the results from the execution of the
program will automatically be stored in file
MINOUT.OUT.
5) To execute the FRMT program, type:
./frmt
------
6) To execute the UNFRMT program, type:
./unfrmt
--------
Viewing Output Results
~~~~~~~~~~~~~~~~~~~~~~
After executing the MINTEQA2 model executable task image file,
the user can view an output file, if any, produced by the
execution of the model if and only if that file is in ASCII text
(non-binary) format. Results can be viewed by scrolling through
the output file that was (1) a result of model or program
execution and/or (2) named by the user at a run time prompt. A
word processor or text editor is convenient for this purpose, or
the UNIX command
more filename
can be used where "filename" is the name of the output file.
File Name and Path Specifications
~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~
A file name, path specification, and/or the parameter file name
argument "filename" must be a unique and valid UNIX path and/or
file name. The user response "filename" must also be a valid
MINTEQA2 model system input or output file name -- either
furnished with the distribution package (refer to FILE NAME AND
CONTENT section) or created, designated, and named by the user.
A file name used as input data for any program and/or model in
the MINTEQA2 model system will be processed and executed in that
run of the program or model.
File names used for the input data and/or output listing files
(except for the test input and example output cases provided) are
arbitrary, but must follow the rules for UNIX file names. A file
name should assist the user with identifying the contents or
purpose of a file (e.g., INPUT.DAT, input.dat, OUTPUT.LST, or
output.lst, etc.).
NOTE: Refer to the explanation of the *.OUT files in
the FILE NAME AND CONTENT section for a procedure to
compare the contents of an output file produced on the
users system to an output file provided with the
distribution release.
_________________________________________________________________
RUN TIME AND PERFORMANCE
Program run time and performance can be affected by many computer
system and program parameters including
o available disk space
o available memory
o CPU speed
o configuration and/or file options and parameter values
o disk and/or file storage and/or fragmentation
o concurrent tasks
_________________________________________________________________
MINIMUM FILE CONFIGURATION
The following list describes the absolute minimum file
configuration needed within the application sub-directory to
execute and test the MINTEQA2 model system and all support
command files and programs.
This list assumes that
o the MINTEQA2 model system and all support files and
programs have been successfully installed from the
distribution release file
o the user has defined and stored all application specific
run time files
o the MINTEQA2 model has been successfully compiled and
linked
NOTE: Files other than those listed below can be
deleted if the user needs to recover disk space.
** Sub-directory ./readme:
minteqa2.read.me - MINTEQA2 model system execution and general
support guide.
release.txt - Summary of corrections and/or changes between
release versions.
update.txt - Summary of enhancements, updates, and additions
not covered in the current user manual.
abstract.txt - MINTEQA2 Model System Abstract.
response.txt - CEAM Software Product User Response Form.
** Sub-directory ./document:
MINTEQA2.DOC - MINTEQA2 Model System User's Manual.
database.txt - Description of Thermodynamic Database Files.
** Sub-directory . (default installation sub-directory, e.g.,
minteqa2):
WARNING: Any task image file (*.exe) should only be
executed using the corresponding script command file
provided.
minrun - A script (command) file used to execute the
MINTEQA2 model.
prodrun - A script (command) file used to execute the
PRODEFA2 program.
frmtrun - A script (command) file used to execute the FRMT
(FORMAT) program.
unfmtrun - A script (command) file used to execute the UNFRMT
(UNFORMAT) program.
ERROR.DBS - Chemical thermodynamic data base files that
GASES.DBS provide input to and will be read automatically by
REDOX.DBS the MINTEQA2 model and PRODEFA2 program.
COMP.DBS
ANALYT.DBS
ALK.DBS
COMPLIG.DBS
THERMO.UNF - Chemical thermodynamic data base files that
TYPE6.UNF provide input to and will be read automatically by
the MINTEQA2 model and PRODEFA2 program.
THERMO.DBS - Formatted, sequential versions of the THERMO.UNF
TYPE6.DBS and TYPE6.UNF chemical thermodynamic data base
files.
FEO-DLM.DBS - An auxiliary data base file containing reactions
defining 42 surface species for an iron oxide
surface using the diffuse-layer model. This file
is read automatically and used as input by the
PRODEFA2 program.
*.INP - Example input data files (7) to test the
installation and demonstrate application of the
MINTEQA2 model.
** Sub-directory ./output:
*.OUT - Output listing files (7) produced by the MINTEQA2
model using seven (7) corresponding test input
data files (*.INP) as described above that are
provided with the distribution release.
** Sub-directory ./prodhelp
TEST1A.HLP - Example SAMPLE.QUE files from the execution of the
TEST1B.HLP PRODEFA2 program.
_________________________________________________________________
MODIFICATION
Included with the distribution release are
o FORTRAN and 'make' command source code files for UNIX and
compatible variant systems (refer to DEVELOPMENT SYSTEM
section)
A FORTRAN compiler and link editor are required to build the
MINTEQA2 model system executable task image files. To install or
modify any portion of the MINTEQA2 model system, it will be up to
the user to supply and/or obtain
o an appropriate text editor that can read and save files in
ASCII text (non-binary) format
o FORTRAN program development tools to recompile and link
edit the model or any associated run time support program
The U.S. EPA CEAM cannot support, maintain, and/or be responsible
for modifications that change the function of any executable task
image file (*.exe) or script command file(s) supplied with this
model package.
_________________________________________________________________
TECHNICAL HELP CONTACT
NOTE: This section assumes that the user has
successfully completed the installation process to make
the full or any portion of the MINTEQA2 model system
and related files resident and fully operational on a
hard disk drive. For further information on
installation and execution, refer to the DISTRIBUTION
FILES and ROUTINE EXECUTION sections.
For questions and/or information concerning
o installation and/or testing of the MINTEQA2 model system
and/or support programs or files, call 706/355-8400 for
assistance or send mail via Internet to
ceam@epamail.epa.gov
o model content, theory and/or application, call 706/355-
8200 for assistance
o use of the CEAM Internet site contact the system manager
at 706/355-8400
o other environmental software products and documentation
distributed through CEAM, contact the Model Distribution
Coordinator at 706/355-8400
o other support available through CEAM, contact Mr. Frank
Stancil, U.S. EPA CEAM Manager
- by mail at the following address
Center for Exposure Assessment Modeling (CEAM)
Athens Environmental Research Laboratory
U.S. Environmental Protection Agency
960 College Station Road
Athens, Georgia 30605-2700
- by telephone at 706/355-8328
- by fax at 706/355-8104
- by email or Internet at ceam@epamail.epa.gov
To help technical staff provide better assistance, write down a
response to the following topics before calling or writing. If
calling, be at the computer, with the computer on, and in the
proper sub-directory (e.g., minteqa2) when the call is placed.
o program information:
- describe the problem, including the exact wording of any
error and/or warning message(s)
- list the exact steps, command(s), and/or keyboard key
sequence that will reproduce the problem
o machine information:
- list computer brand and model
- list available RAM
- list available hard disk space
- list the brand and version of UNIX
- printer brand and model
- monitor brand and model
NOTE: If contacting CEAM by mail or fax, include
responses to the above information in correspondence.
To check the status of the latest release of this model system or
any other CEAM software product contact Internet node
earth1.epa.gov
The MINTEQA2 model system and selected other CEAM software
products for microcomputer and/or UNIX installation and
application can be down loaded through Internet from the above
node via "anonymous" ftp (File Transfer Protocol) log in and file
transfer commands and options. For further information on this
Internet node and ftp, refer to document files USERINFO.TXT,
QREF_WWW.TXT, and QUICKREF.TXT that are included in the file
INTERNET.ZIP that can be down loaded from the Internet.
To access CEAM software products via Internet, start the ftp
program from the user's Internet node system (type 'ftp'),
establish earth1 connection (type 'open earth1.epa.gov'), log
onto earth1 using anonymous account (type 'anonymous'). Respond
to password prompt with users e-mail or Internet address. Then,
upon log in completion, type 'cd epa_ceam', read CEAM Internet
Welcome Screen, then type 'get CEAMNEWS.TXT -' to view latest
news and list of CEAM software products available on the
Internet.
The same selected CEAM software products as mentioned above are
also available through the World Wide Web (WWW). If the user has
access to the World Wide Web, selected CEAM software products,
including MINTEQA2, can be accessed at the following Uniform
Resource Locator (URL):
ftp://ftp.epa.gov/epa_ceam/wwwhtml/ceamhome.htm
_________________________________________________________________
DISCLAIMER
Mention of trade names or use of commercial products does not
constitute endorsement or recommendation for use by the United
States Environmental Protection Agency.
Execution of any portion of the MINTEQA2 model system, and
modification to system configuration files must be used and/or
made at the user's own risk. Neither the U.S. EPA nor the
program author(s) can assume responsibility for model and/or
program modification, content, output, interpretation, or usage.
The MINTEQA2 program and files have been extensively tested and
verified. However, as for all complex software products, the
programs herein may not be completely free of errors and may not
be applicable for all cases. In no event will the U.S. EPA be
liable for direct, indirect, special, incidental, or
consequential damages arising out of the use of the programs
and/or associated documentation.
CEAM software products are built using FORTRAN-77, assembler, and
operating system interface command languages. The code structure
and logic of these products is designed for single-user,
single-tasking, non-LAN environment and operating platform for
microcomputer and UNIX installations (i.e., single user on
dedicated system).
A user will be on their own if he/she attempts to install a CEAM
product on a multi-user, multi-tasking, and/or LAN based system
(i.e., Windows, DESQview, any LAN). CEAM cannot provide
installation, operation, and/or general user support under any
combination of these configurations. Instructions and conditions
for proper installation and testing are provided with the product
in a "read me" file. While multiuser/multitasking/LAN
installations could work, none of the CEAM products have been
thoroughly tested under all possible conditions. CEAM can
provide selected and/or limited scientific and/or application
support for selected products if the user proves that a given
product is installed and working correctly.
o WordPerfect is a registered trademark of WordPerfect
Corporation
o Microway and Number Smasher are registered trademarks of
Microway, Inc.
o Intel, 386, 486, and 860 are registered trademarks of
Intel Corporation.
o F77L is a registered trademark of Lahey Computer Systems,
Inc. All other Lahey products are trademarks of Lahey
Computer Systems, Inc.
o IBM, Personal Computer/XT (PC/XT), Personal Computer/AT
(PC/AT), PC DOS, VDISK, and Personal System/2 (PS/2) are
registered trademarks of International Business Machines
Corporation
o PKZIP, PKUNZIP, and PKSFX are registered trademarks and/or
trademarks of PKWARE, Incorporated.
o DESQview is a trademark of Quarterdeck Office Systems,
Inc.
o Sun and SunOS are registered trademarks of Sun
Microsystems, Inc.
o SPARC is a registered trademark of SPARC International,
Inc.
o UNIX is a registered trademark of American Telephone and
Telegraph
o SVS FORTRAN-77 is a trademark of Silicon Valley Software
o PRIME and PRIMOS are trademarks of Prime Computers, Inc.
o Microsoft, RAMDRIVE, HIMEM, MS, and MS-DOS are
registered trademarks of Microsoft Corporation
o Windows is a trademark of Microsoft Corporation
o RM/FORTRAN is a trademark of Language Processors, Inc.
o DEC, VAX, VMS, and DCL are trademarks of Digital Equipment
Corporation
o US Robotics is a registered trademark and Courier HST is a
trademark of U.S. Robotics, Inc.
o VP-Expert is a registered trade mark of WordTech Systems,
Inc.
#########################
|
