M.S. Student University of Idaho Holm Research Center Moscow, Idaho 83843
In-Reply-To: <OFABC7CDD6.B8C17E9D-ON87256A56.00504E7C@xxxxxxxx>From: "David L Parkhurst" <dlpark@xxxxxxxx> To: treywa@xxxxxxxxxxx CC: "Scott R Charlton" <charlton@xxxxxxxx>
Subject: Re: exception violation Date: Thu, 24 May 2001 07:56:32 -0700
There is another database file called wateq4f.dat that has selenium included. You can either use that database file or look at the definitions of the SOLUTION_MASTER_SPECIES and SOLUTION_SPECIES for selenium as a guide. You can also look at sulfur in phreeqc.dat as an analog. It looks like you are using PhreeqcI version 1, in which case you can change the database file through the Options menu on the main screen.
Version 2 of PHREEQC was published in 1999. The current release has 4 databases, including phreeqc.dat, wateq4f.dat, minteq.dat, and llnl.dat. All of them except phreeqc.dat have some selenium data. There is also a new version of PhreeqcI, which is in the final stages of development, that is available. It has screens for all keywords except the thermodynamic data keywords, like SOLUTION_MASTER_SPECIES, SOLUTION_SPECIES, and PHASES. Unfortunately, you appear to be using these. The interface allows adding these keywords through the editor or pasting into the editor, but does not have the screens to guide the input. The interface is complete in that it will read and run any valid PHREEQC version 2 file and all keywords can be entered and edited through the main edit screen. The database file can be changed through the Properties entry in the Files menu on the main screen. PHREEQC and PhreeqcI version 2 are available at http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc.
You jumbled some of the definitions of the redox species, but the program should not have crashed. I've put some extra checks in the program, so that the next version should not give a segmentation violation. Thanks for sending in the bug.
David Parkhurst (dlpark@xxxxxxxx) U.S. Geological Survey Box 25046, MS 413 Denver Federal Center Denver, CO 80225
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