changing to thermo.com.V8.r6+

[twalters]

Hi,

 

I'm running Spece8 by launching from GSS spreadsheet. When I launch, it automatically selects thermo.dat. I know how to change it to thermo.com.v8.r6+, but when I do so often the program gets "hung up" with the message "Solving for species distribution" and I finally have to close it and try again. Sometimes it works right away - sometimes I have to try several times

. Any advice?

 

Also, once I have my output, (Text Document) is there anyway to check for sure that I selected the thermoV8.r6+ dataset? If I open the SpecE8 output, it runs the simulation again using thermo.dat.

 

Thanks

[Brian Farrell]

Hi,

 

SpecE8 should launch with whatever thermo dataset is loaded into GSS. If you want to use thermo.com.V8.R6+.tdat in both, your best bet is to load it into GSS first (File - Open - Thermo Data - thermo.com.V8.R6+.tdat). If you're content with GSS using thermo.tdat but you want SpecE8 to launch with the expanded dataset, you could enter the trailer command "data thermo.com.V8.R6+.tdat" in GSS's Launch dialog (you don't actually include the " and "). See section 3.5, Launching SpecE8 and React, in the GWB Essentials Guide for detailed information on the Launch feature. Section 5, SpecE8 commands, in the GWB Reference Manual contains the list of commands that you can tell GSS to pass along to SpecE8 when it launches. And you can always go to File - File Properties - Thermo Data to see what dataset is currently loaded into a GWB program. File - View will allow you to see the contents of that dataset.

 

As for the "hanging" problem you're experiencing, is it during or immediately after the launch of SpecE8? Or perhaps after it's launched and you've changed the thermo dataset? What GWB release are you using? Can you attach the script you're using?

 

Plot output files (like SpecE8_plot.gtp) contain information about the activity model used (broad Debye-Huckel-based methods vs. HMW type) and you can see this at the top of the Gtplot window, but there is nothing in the printed text output file (SpecE8_output.txt) about the activity model, and nothing easily accessible in either about the thermo dataset used (you can go to Config - Output in SpecE8, change the plot dataset format from binary to text, then after running you can right-click on the plot file and select Edit to see this info). I'm not sure what you mean by the simulation running when you open SpecE8 output, unless you're actually referring to the SpecE8 input file (.sp8 extension) that is generated by GSS. This will always open exactly as it was when GSS created it, unless you save over this file after changing the thermo dataset. As I mentioned above, though, I think your best bet is to change the thermo dataset from the start in GSS.

 

Hope this helps,

 

Brian Farrell

Aqueous Solutions LLC

[twalters]

Brian -- thanks a million.

 

What I had been doing was launch SpecE8 from GSS which would run the simulation with the default thermoset and then try to change the dataset and run again which is where the program would get "hung up." By changing to the V8r6+ dataset WITHIIN GSS and then running everything has gone smoothly. I didn't know I could do that! Thank you again for your advice.

 

Best,

Terry