Running Theria_G in batch mode

January 30, 2021 Fred Gaidies

Running multiple Theria_G simulations in batch mode is a great way to save time when you want to systematically test how variations in input data (e.g., thermodynamic models of phases, chemical composition of system, P-T-t path, diffusion parameters, CSD of garnet, etc.) influence the simulation results. Your computer can run such a batch job for you!

An example of how to set this up using the Theria_G compilation provided here, is given below. Let me know if you have any questions!

Create a new folder for each case scenario you want to model. In the example given here, I wanted to test three different scenarios, and so I created the subfolders Scenario1, Scenario2, and Scenario3 (of course, you can use different names for these folders if you wish).
If you use a Windows PC, the paths for the subfolders would be:
```
C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario1
```
```
C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario2
```
```
C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario3
```
The respective paths for MacOS would be:
```
/Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario1
```
```
/Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario2
```
```
/Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario3
```
where “fredsmacbookpro” is your Home Directory.
Now make sure to put into each of these subfolders the Theria_G input files for each scenario: THERIN.txt, theriag_CSD.txt, theriag_DIF.txt, theriag_PTt.txt. Don’t forget to include the database file. In this example, I used ds5_5.txt in Scenario1 and JUN92bs.txt in Scenario2, but the other input files are identical. Scenario3 differs from Scenario1 and Scenario2 by the heating rate defined in theriag_PTt.txt, and it uses the database ds5_5.txt.
Using a simple text editor (e.g., Notepad, TextEdit), create the file input.txt and add a copy of it into each scenario subfolder. This file contains the name of the database you want to use in each modelling scenario. It is important that input.txt contains two lines, and that the second line is empty.
So, in this example, the content of input.txt in the Scenario1 folder is
ds5_5.txt
and input.txt in the Scenario2 folder looks like
JUN92bs.txt
input.txt in the Scenario3 folder is identical to input.txt in the Scenario1 folder.

Now create the batch file.

On a Windows PC, use Notepad and create a file with the following content:

cd C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario1

theriag<input.txt

cd C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario2

theriag<input.txt

cd C:\TheriakDominoWIN\GeochemSoc2020\Working\Scenario3

theriag<input.txt

Make sure that the last line in this file is empty. Save this file as theriag_job.bat and put it into the folder

C:\TheriakDominoWIN\GeochemSoc2020\Working

With MacOS, use TextEdit and create a file that contains the following lines:

cd /Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario1

theriag<input.txt

cd /Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario2

theriag<input.txt

cd /Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working/Scenario3

theriag<input.txt

Again, make sure to replace “fredsmacbookpro” with your Working Directory. Also note that the last line needs to be empty. Save the file as theriag_job and put it into the folder

/Users/fredsmacbookpro/TheriakDominoMAC/GeochemSoc2020/Working

where ”fredsmacbookpro” is your username.

Now, open Terminal, enter “dom” into the console window, and hit the return key. Then type

chmod a+x theriag_job

You are now ready to run the Theria_G simulations in batch mode.
On a Windows PC, use File Explorer to go into the folder
```
C:\TheriakDominoWIN\GeochemSoc2020\Working
```
and double-click the ”start.bat” file. This will open a console window. Enter theriag_job and hit the return key.
Using MacOS, open Terminal, type ”dom” into the console window, and hit the return key. Now enter theriag_job and hit return again.
The Theria_G simulations will now run one after the other, with the output files generated in each scenario subfolder.