Problems with use databases in TD 2020

3 posts · Started December 10, 2020 · Original thread

ivanlembo

2020-12-10 14:20 UTC

Hi everyone! I have a problem when i want to introduce the databases using DOMINO in the last TD version (11.03.2020). I installed gfortran following the indication on the web and then i executed the “make all” and i didn’t have problems. My computer has Windows 10, (64-bit). I try with “tcdb55c2d” and “tcds62cid” without changing anything (on the original way) when the program require this and the error appears. The error is it:

Unable to open unit  8, type dbs, file C: .TD\TD Paper\GIG 18-11 TD 2020\Programs	cds62cid
 containing: Thermodynamic database file
 iostat:     2

My THERIN is it:

    400     2000
1   SI(62.027)AL(13.977)CA(2.973)MG(2.346)FE(3.032)K(1.527)NA(7.837)TI(0.473)MN(0.105)H(40.000)O(?)O(0.045)  *

I hope you can help me, i am starting with TD and maybe the problem has a simple solution. Thanks!

manas

2021-01-07 05:42 UTC

Make sure that you have databases in your working directory.

jakub_haifler

2021-01-11 19:32 UTC

ivanlembo wrote:

The error is it:

Unable to open unit  8, type dbs, file C: .TD\TD Paper\GIG 18-11 TD 2020\Programs	cds62cid
 containing: Thermodynamic database file
 iostat:     2

manas wrote: Make sure that you have databases in your working directory.

Hi. If you run the program with the default settings, you should copy the dataset into your folder Programs, i.e. into the same folder as where domino.exe is. Option 2 is to use the folder Working. However, in this case, the folder should contain theriak.ini with the appropriate settings. (see page 25 in the guide, Theriak input files). I usually run the program having the dataset of interest in the folder Programs. I hope this will help.

ivanlembo wrote:

My THERIN is it:

    400     2000
1   SI(62.027)AL(13.977)CA(2.973)MG(2.346)FE(3.032)K(1.527)NA(7.837)TI(0.473)MN(0.105)H(40.000)O(?)O(0.045)  *

Just to make sure: with this input you constrained the amount of excess oxygen, which means that program will convert a certain fraction of iron to trivalent and redox reaction are going to be involved. If you do NOT want this, write the input as follows:

1   SI(62.027)AL(13.977)CA(2.973)MG(2.346)FE(3.032)K(1.527)NA(7.837)TI(0.473)MN(0.105)H(40.000)O(?)  *

Jakub