Tools for Modeling with EQ3/6 under a UNIX/Linux Shell

Remark: All the following content pertains to the versions 7.2[a-c] of the EQ3/6 geochemical modeling software package. It is written and maintained by Thomas Wolery ( ) from the Lawrence Livermore National Laboratory / LLNL.

All major changes to my EQ3/6 pages are documented in a separate file.

EQ3/6 is in wide-spread use nowadays for many geochemical modeling purposes. I have prepared a page about some traps and pitfalls, together with some further remarks. Some users will also have noticed that there is no easy way to do speciation scans on varying pH like it can be done by members of the PHREEQE or MINEQL code families, not to talk from scans over varying Eh or the concentration of some components. To overcome this limitation at least partially, I have written some tools to allow such scans by automatically starting a sequence of EQ3NR runs with appropriately updated input files, or by analyzing and drastically shortening of the huge output from an EQ6 "titration" run. These tools are essentially shell scripts, namely for the C-Shell under UNIX (but I was told that this shell is now also available under the various flavors of the PC operating system MS Windows).

It should not be a big task to re-write them to adapt from csh to ksh, bash, zsh or the Bourne Shell sh.

Attention! All automatic input substitutions only work for input files using the same key words as in the examples from the EQ3/6 manual ! And moreover, the input file needs to be in the W-format and are not allowed to contain several concatenated problem descriptions !

But again it is not so difficult to adapt them to the D-notation. All source files are commented to give further advice for any modifications. I would be glad to be informed about any improvements concerning adaptation to other operating systems or the D-notations, to extend the applicability or improve the stability etc. This can be done by email to the address given at the end of this page.

Here are the items you can download:

Last Update: February 28, 2014

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