I have never used .dat to do patch processing...

perhaps you can try use a python code?

I don't know what exactly you want to do...

Maybe I don't discribe the question clearly,what I want to do is letting my Materials Studio 4.4 project process automatically.For example,this is a ".bat" file:

------------------------------------------------------------------------------------------

@echo on

cd D:\"Materials Studio Projects"\"Ni_Fe_TiC Files"\Documents\"Ni CASTEP Energy"

call C:\"Program Files"\Accelrys\"Materials Studio 5.0"\etc\CASTEP\bin\RunCASTEP -np 2 Ni

cd D:\"Materials Studio Projects"\"Ni_Fe_TiC Files"\Documents\"Ni CASTEP Energy (2)"

call C:\"Program Files"\Accelrys\"Materials Studio 5.0"\etc\CASTEP\bin\RunCASTEP -np 2 Ni

pause

-------------------------------------------------------------------------------------------

I have tried it on my computor(Windows XP),but it didn't work.

In your .bat file you use Materials Studio 5.0, but you install a Materials Studio 4.4 in your computer. Maybe this might cause the problem? What is the error prompt?

Well,this is just a example,I have changed 5.0 into 4.4 in my .bat file,maybe 4.4 version can't use the code.

I don't think so. How many processors does your computer have?

4 cores,8G RAM,it's a work-station.

What does it say when you try to run the .bat script?

It give a log,which says that failure-completed.

This might mean your jobs has been completed, but failed to converged to the accuracy you specified.

But the accuracy I have set is not high

Can the convergence be achieved if you submit the job manually?

When happens when you type this command:

call C:\"Program Files"\Accelrys\"Materials Studio 5.0"\etc\CASTEP\bin\RunCASTEP -np 2 Ni

Also, Have you tried using the perl language build into Materials Studio? You can put all the structures into a study table, then have the script go through the entire table and return the results into the study tble.

It gives“failure-completed”，and I am sorry that I don't know the perl language.

OK. Forget perl. Let's find out what's wrong with the command line.

It says failure completed. There should be some output files. I can't be certain what the extension is. Maybe a .castep file, maybe a ,log file or .txt. But there should be something in that folder that tells you more about the error. Can you find anything?

I'm sorry that I did not give a clear description.It gives a log,named "Castepexe.log"

------------------------------------------------------------------------------------

1228217692 progress -1

1228217693 progress 100

1228217693 message error The file Ni.param is either not readable or missing

1228217693 status new failure-completed

------------------------------------------------------------------------------------

And my input file is:

------------------------------------------------------------------

@echo on

cd D:\"Materials Studio Projects"\"Ni Files"\Documents\"Ni CASTEP Energy"

call C:\"Program Files"\Accelrys\"Materials Studio 4.4"\etc\CASTEP\bin\RunCASTEP -np 1 Ni

Kervin,

I suggest you post this question to the Accelrys community https://community.accelrys.com/index.jspa

There are a lot more Materials Studio users on that site

George

Thanks for your suggestion!