eq3_6

A Software Package for Geochemical Modeling

This is a slightly updated version of EQ3/6 Version 8.0a developed at Lawrence Livermore National Laboratories. At this point, the only changes made have been to directory structure and adding a Make-based build system for easy building and installation. Further changes will be made to address bug fixes and enhancements.

Installation

$ make
$ make test
$ make install

This will build all of the executables and libraries and install the following directories:

• bin - contains the executable files eq3nr, eq6, eqpt, xcon3 and xcon6
• lib - contains the library files libeqlib.a, libeqlibu.a and libeqlibg.a
• include - contains the various header files you may need to use the libraries
• share - contains various data files and the like

By default make install will place all installation files in /usr/local, e.g. /usr/local/bin/eq3nr. If you wish to change that, you may specify an installation prefix:

$ make PREFIX=/opt/eq3_6 install

which will place the files in /opt/eq3_6, e.g. /opt/eq3_6/bin/eq3nr.

Of course, if you don't have write access to the install location, you will need to sudo.

By default, make will compile all of the targets with optimimization level-3 -O3. If you'd like to change the compilation flags, e.g. to enable debugging -g or change the level -O0, you can do that with the FFLAGS option:

$ make FFLAGS=-g

Dependencies

• gfortran (pretty much any version as far as we can tell)
• coreutils (MacOS, testing only - brew install coreutils)

References

• Wolery, T. J., and USDOE. EQ3/6 A Software Package for Geochemical Modeling. Computer software. December 13, 2010. https://www.osti.gov//servlets/purl/1231666. doi:https://doi.org/10.11578/dc.20210416.44.
• Wolery, T. J. and R. L. Jarek. Software User's Manual EQ36, Version 8.0. U.S. Tech. Rep. 2003. Department of Energy, Office of Civilian Radioactive Waste Management, Office of Repository Development. 10813-UM-8.0-00.