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Re: Re2: PHREEQCI




> Simulation 6 does not converge.   I tried many versions combining
Simulations 5 and 6 together as well as using the USE keyword for each
solution and surface (USE surface 1, USE surface 2 etc).  I also tried
relaxing converging criteria within the KNOBS keyword, but this did not
help either.

This simulation runs on my Linux computer and also on Windows (PhreeqcI
2.8). There are "WARNING" messages, but unless there is an "ERROR" message,
the calculation has completed successfully.

At a quick look, your files look ok. Mass of uranium should be conserved.
PHREEQC does not have a function for total uranium in a cell. You will have
to calculate it from TOT("U") for the solution, SURF("U", surface) for each
surface, and EQUI("mineral") for each mineral (plus multiplying by
stoichiometric coefficients where necessary). It's kind of painful because
you have a lot minerals, but you can do it once in USER_PUNCH. It is also
possible to accumulate all the cells with PUT and GET but that gets a
little obscure.

David



David Parkhurst (dlpark@xxxxxxxx)
U.S. Geological Survey
Box 25046, MS 413
Denver Federal Center
Denver, CO 80225

Project web page: http://wwwbrr.cr.usgs.gov/projects/GWC_coupled




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