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bad thermo database


Frank Bok
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Hello,

 

Some months ago I have transformed the Yucca Mountain Pitzer File (Version 1) from EQ3/6 to GWB format manually. The so-created file has already worked and I have done some test calculations. However, now (and using GWB 9 meanwhile) React does not accept this file any more and stops with the not so informative message:

 

"Exit: React stop: bad thermo database

React is ending."

 

I have already checked the file manually again but I can't find any wrong entries (but maybe I am blind after reading endless entries;-)). Do you have the opportunity to check the file for errors?

For copyright reasons I don't want to post the file into the forum, maybe I can send you this per mail?

 

Kind regards,

Frank

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Ok, the little error was found and my file works again!

 

But this leads me to the question: Do you have a "diagnostic tool" for thermo databases? GWB helps me fine with errors like mass or charge imbalances but other errors are hard to find (like this one in my file, it was an error within one number in a logK-grid). That would be very useful, even if the program would only print the line number of the error.

 

Kind regards,

Frank

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Hi Frank,

 

As you say, GWB will alert you to charge/ mass imbalances for reactions written in your thermo datasets. Could you please send me (support@gwb.com) the version of your dataset that was giving you a problem (or a standard dataset, with an example of the little error you mentioned? We'll see what we can do to make finding errors easier users.

 

Thanks,

 

Brian Farrell

Aqueous Solutions LLC

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