A thin wrapper for building SUPCRT. This repository provides a Makefile to simplify the build process.
NOTE: The source code of SUPCRT is listed as abandoned, hence the inclusion of the source code in this repository. I am happy to remove the source code if this violates any copyright or licenses.
The main differences between this repository and the original SUPCRT92 source code are:
DPRONS92.DAThas been removed (it will be generated in the build process)- the
README.DOChas been converted to Markdown and included in this document - all filenames are in lower case
To build SUPCRT, make sure you have gfortran. Once that is installed, run:
makeYou can also check that the compiled code is correct by checking that the output matches the test cases:
make test[This is the original README documentation from 1991-11-08.]
Welcome to SUPCRT92; we hope you will enjoy using the package. In addition to the double-sided/high-density (1.2 mb) 5.25" DOS disk from which you obtained the present file, you should now have in your possession a copy of "SUPCRT92: A Software Package for Calculating the Standard Molal Thermodynamic Properties of Minerals, Gases, Aqueous Species, and Reactions from 1 to 5000 bars and 0 to 1000 C" (Johnson, Oelkers, and Helgeson, 1992). Questions regarding the capabilities, operation, and effective use of the software are referred to this manuscript, which presents a summary of the equations and data encoded in SUPCRT92, detailed user's documentation for the package, and appendices that contain sample interactive sessions with the programs. The following discussion is largely restricted to contents of the distribution disk, the library of test problems, and installation of the package.
The distribution disk contains 50 files that together occupy slightly less that one megabyte of the disk:
cprons92.f rep92pc.f skdef2.gxy sktd2.con
h2o92D.f skarn.rxn skdef2.hxy sktd2.tab
mprons92.f skdef1.cxn skdef2.kxy sktp1.con
qc.rxn skdef1.dxy skdef2.sxy sktp1.tab
qcgetp.con skdef1.gxy skdef2.tab sktp2.con
qcgetp.tab skdef1.hxy skdef2.vxy sktp2.tab
qcgett.con skdef1.kxy skdef3.tab species.rxn
qcgett.tab skdef1.sxy skodd1.con species.tab
qcgett.uxy skdef1.tab skodd1.tab sprons92.dat
reac92D.f skdef1.vxy skodd2.con sup92D.f
reac92pc.f skdef2.2xy skodd2.tab sup92pc.f
readme.doc skdef2.cxy sktd1.con
rep92D.f skdef2.dxy sktd1.tab
Among these are nine FORTRAN77 source files:
cprons92.f reac92D.f rep92pc.f
h2o92D.f reac92pc.f sup92D.f
mprons92.f rep92D.f sup92pc.f
One thermodynamic database in sequential-access format:
sprons92.dat
A test library that includes three input reaction (*.rxn) files:
qc.rxn
skarn.rxn
species.rxn
Eight input files that specify the conditions over which thermodynamic properties of the reactions are to be calculated (*.con files):
qcgetp.con sktd1.con
qcgett.con sktd2.con
skodd1.con sktp1.con
skodd2.con sktp2.con
Twelve output files that tabulate the calculated reaction properties (*.tab files):
qcgetp.tab skdef3.tab sktd2.tab
qcgett.tab skodd1.tab sktp1.tab
skdef1.tab skodd2.tab sktp2.tab
skdef2.tab sktd1.tab species.tab
And sixteen files that list the calculated properties for qcgett.tab, skdef1.tab, and skdef2.tab in a format suitable for x-y plotting (*.*xy files):
qcgett.uxy skdef2.2xy
skdef1.cxy skdef2.cxy
skdef1.dxy skdef2.dxy
skdef1.gxy skdef2.gxy
skdef1.hxy skdef2.hxy
skdef1.kxy skdef2.kxy
skdef1.sxy skdef2.sxy
skdef1.vxy skdef2.vxy
The test library consists of twelve problems; the relationship between the foregoing input and output files is summarized in the following table:
INPUT OUTPUT
--------------------- ----------------------
*.con *.rxn *.tab *.*xy
____________ ____________ ____________ ____________
default1 skarn skdef1 skdef1
default2 skarn skdef2 skdef2
default3 skarn skdef3 ------
sktp1 skarn sktp1 ------
sktp2 skarn sktp2 ------
sktd1 skarn sktd1 ------
sktd2 skarn sktd2 ------
skodd1 skarn skodd1 ------
skodd2 skarn skodd2 ------
default2 species species ------
qcgett qc qcgett qcgett
qcgetp qc qcgetp ------
In this table, default[1..3] refers to default options that are selected during an interactive session with SUPCRT92.
The test library provides a representative sampling of the types of geochemical calculations that can be carried out using SUPCRT92. Brief explanations are given below for each of the twelve sample problems.
*.tab summary
____________ _______________________________________________
skdef1 Calculations across the default P-T grid of
uniform increments in the single-phase regions
of fluid H2O. Because the skarn reaction
contains minerals that do and do not undergo
phase transitions, gases, and charged and
neutral aqueous species, this run produces
examples of most of the data and explanatory
comments that may be written to a *.tab file.
skdef2 Calculations across the default temperature
range of uniform increments along the liquid
side of the H2O vaporization boundary.
skdef3 Calculations across the eight-element grid
used by the EQ3/6 software package.
sktp1 Calculations along evenly-spaced isobars as
a function of uniform temperature increments
within the single-phase regions of fluid H2O.
sktp2 Calculations along evenly-spaced isotherms as
a function of uniform pressure increments
within the single-phase regions of fluid H2O.
sktd1 Calculations along evenly-spaced isochores as
a function of uniform temperature increments
within the single-phase regions of fluid H2O.
sktd2 Calculations along evenly-spaced isotherms as
a function of uniform increments in H2O density
within the single-phase regions of fluid H2O.
skodd1 Calculations for a specified set of [H2O
density, temperature] coordinates that are
separated by nonuniform increments in the
single-phase regions of fluid H2O.
skodd2 Calculations for a specified set of H2O
temperatures separated by nonuniform
increments along the liquid side of the
H2O vaporization boundary.
species Calculations across the default temperature
range of uniform increments along the liquid
side of the H2O vaporization boundary.
The species.rxn file contains nine reactions,
each specifying one of the species in the
preceding skarn reaction. This run
illustrates retrieval of the thermodynamic
properties of individual species as well as
evaluation of multiple reactions.
qcgett Calculation of the P-T projection of
univariant quartz-coesite equilibrium as
a function of specified pressures.
qcgetp Calculation of the P-T projection of
univariant quartz-coesite equilibrium as
a function of specified temperatures.
We encourage you to exercise SUPCRT92 on each of these test problems as a means of ensuring that the code is operating correctly in your local computing environment. Please report any significant discrepancies to James W. Johnson (address below).
The SUPCRT92 software package is written in FORTRAN77 ANSI standard; hence, we anticipate minimal portability problems. In most environments, installation of the software can be achieved with straightforward use of the resident FORTRAN77 compiler and linker. (THOSE READERS LACKING THIS EXPERTISE ARE URGED TO CONSULT THEIR LOCAL EXPERTS.) Briefly, the generic installation procedure is as follows:
-
Compile and link
cprons92.fto create the executable CPRONS92. -
Execute CPRONS92 once, specifying
sprons92.datas the input sequential-access thermodynamic database anddprons92.datas the output direct-access database. -
Compile and link
sup92D.f,rep92D.f,reac92D.f, andh2o92D.fto create the executable SUPCRT92. -
Execute SUPCRT92 using the default thermodynamic database (
dprons92.dat) and verify its correct operation by running the library of test problems described above. -
If you desire to modify the thermodynamic database, compile and link
mprons92.fto create the executable MPRONS92, which you can then use to revisesprons92.dat. -
Pipe the revised
sprons92.datthrough CPRONS92 and return to step 4, now using this new, revised thermodynamic database instead ofdprons92.dat.
The procedure for installing the SUPCRT92 package into the DOS-based PC (Personal Computer) environment is more involved than that outlined above. Because accessible memory on such machines is typically less than 640 kilobytes, it is necessary to use alternate source files for three SUPCRT92 modules; specifically, one should use sup92pc.f, rep92pc.f, and reac92pc.f in lieu of their *D.f counterparts. As noted by Johnson, Oelkers, and Helgeson (1992), these *pc.f source files differ from the corresponding *D.f files only in certain array dimensions, which limits the scope of problems that can be run. Otherwise, however, the two sets of files are identical. In addition to using these alternate *pc.f source files, a greater level of expertise with the resident FORTRAN77 compiler is required to transform these files into the operational programs. THOSE READERS LACKING THIS EXPERTISE ARE URGED TO CONSULT THEIR LOCAL EXPERTS.
The following procedure was used successfully to compile, link, and execute the SUPCRT92 package on an standard-configuration IBM PC AT equipped with Microsoft's FORTRAN Optimizing Compiler Version 4.00 and the associated Overlay Linker Version 3.55.
-
Rename the source files such that the current default extension ".f" is changed to ".for".
-
Compile and link
cprons92.fto create the executable CPRONS92:FL /Gt /AH cprons92.f -
Execute CPRONS92 once, specifying
sprons92.datas the input sequential-access thermodynamic database anddprons92.datas the output direct-access database. -
Compile and link
sup92pc.f,rep92pc.f,reac92pc.f, andh2o92D.fto create the executable SUP92PC:FL /c /Gt /AH /Od sup92pc.f FL /c /Gt /AH /Od rep92pc.f FL /c /Gt /AH /Od reac92pc.f FL /c /Gt /AH /Od h2o92D.f LINK sup92pc rep92pc reac92pc h2o92D /I -
Execute SUP92PC using the default thermodynamic database (
dprons92.dat) and verify its correct operation by running the library of test problems described above. -
If you desire to modify the thermodynamic database, compile and link
mprons92.fto create the executable MPRONS92,FL /Gt /AH mprons92.fwhich you can then use to revise
sprons92.dat. -
Pipe the revised
sprons92.datthrough CPRONS92 and return to step 5, now using this new, revised thermodynamic database instead ofdprons92.dat.
THOSE READERS LACKING FAMILIARITY WITH THE MAC ENVIRONMENT AND EXPERIENCE USING FORTRAN COMPILERS IN THIS ENVIRONMENT ARE URGED TO CONSULT THEIR LOCAL EXPERTS BEFORE ATTEMPTING TO INSTALL THE SUPCRT92 PACKAGE ONTO A MAC.
The following procedure was used successfully to compile, link, and execute the SUPCRT92 package on a Mac IIci equipped with Absoft's MacFortran/020 Compiler (Version 2.3).
-
Update the values of the two variables --- rterm and wterm --- that specify the unit numbers associated with reading data from and writing data to the terminal screen. This must be done in source files
mprons92.f,cprons92.f, andsup92D.f. In each of these files, rterm and wterm are assigned global values by the appropriate DATA statement within BLOCK DATA consts. Use your local editor to change the values of rterm and wterm from 5 and 6, respectively, to 9 and 9. -
Compile
cprons92.fto create the executable CPRONS92 application. (Compiler Options for "ignore character case", "68020/68030 instructions", and "68881/68882 instructions" should be activated.) -
Execute CPRONS92 once, specifying
sprons92.datas the input sequential-access thermodynamic database anddprons92.datas the output direct-access database. -
Concatenate
sup92D.f,rep92D.f,reac92D.f, andh2o92D.finto a single file (named,e.g.,supcrt92.f). -
Compile
supcrt92.fto create the executable SUPCRT92 application. (Use the same Compiler Options given in step 2.) -
Augment the default application memory size for SUPCRT92 by clicking on the SUPCRT92 application, selecting "Get Info" from the Multifinder menu bar, and increasing the value given in the "Application Memory Size (K)" field to 1024. (If necessary on your machine, you may be able to set this memory size to a slightly smaller value.)
-
Execute SUPCRT92 using the default thermodynamic database (
dprons92.dat) and verify its correct operation by running the library of test problems described above. -
If you desire to modify the thermodynamic database, compile
mprons92.fto create the executable MPRONS92 application, which you can then use to revisesprons92.dat. (Use the same Compiler Options given in step 2.) -
Pipe the revised
sprons92.datthrough CPRONS92 and return to step 7, now using this new, revised thermodynamic database instead ofdprons92.dat.
The executable SUPCRT92 package consists of the interactive programs CPRONS92, MPRONS92, and SUPCRT92 together with the sequential- and direct-access thermodynamic databases, sprons92.dat and dprons92.dat. The exact size of these files will, of course, vary slightly with the local computing environment. The required storage on an Alliant FX/80 and VAX 11/750 are summarized below as examples.
Alliant FX/80 VAX 11/750
module (kilobytes) (blocks)
------------ ------------- ----------
CPRONS92 28.672 15
MPRONS92 86.016 63
SUPCRT92 471.040 580
sprons92.dat 155.398 313
dprons92.dat 270.810 529
------------- ----------
1011.936 1500
As noted above, portability problems are expected to be minimal. Nevertheless, two commonly encountered difficulties warrant mention. The first of these is related to the database codes MPRONS92 and CPRONS92. If these programs terminate abnormally with a run-time error message such as "incomprehensible list input", the problem almost certainly lies with the current value of PARAMETER NBACK in SUBROUTINE tail of cprons92.f and SUBROUTINE opener of mprons92.f. As indicated by documentation within these routines, the appropriate value of NBACK is 10 on some systems, 11 on others; recently, we discovered that the appropriate value is 12 on at least one system. Hence, if this problem occurs, edit the files to incorporate the indicated adjustment and recompile and link the codes; this should eliminate the difficulty.
The second potential problem relates to reading [coefficient, species] pairs while interactively building a reaction during SUPCRT92 execution. If the program permanently stalls during these reads, edit sup92[D,pc].f, move to LOGICAL FUNCTION parse, activate the commented-out line
READ(numstr,*) r8num
and deactivate the next five executable statements, which are
OPEN(UNIT=tempf,FILE='zero.dat')
WRITE(tempf,*) numstr
BACKSPACE(tempf)
READ(tempf,*) r8num
CLOSE(UNIT=tempf)
Now recompile, link, and execute the program; all should run smoothly.
Questions regarding SUPCRT92 software should be addressed to
James W. Johnson (email address: [email protected])
Earth Sciences Department, L-219
Lawrence Livermore National Laboratory
Livermore, CA 94550
Questions regarding the equations and data used in SUPCRT92 may be addressed to Johnson or to
Harold C. Helgeson
Department of Geology and Geophysics
University of California
Berkeley, CA 94720