I have performed a geometry optimization task in CASTEP. The job terminated in between. I wish to start the calculation from the termination step. How can we monitor the steps while the job is running?
I think: Before you restart the calculation, you should use the results (.xsd) obtained before, that is, the last step in your first simulation. I hope that it help you.
Thank you Yakang for your response.
It generates an output file once the job has completed which contains the final coordinates and other parameters.What If I wish to start my job with the coordinates of the last iteration?
When you start a job, a new subfolder is created within the project. Look for an .xsd file within this folder. You can start a new calc from there. While the job is running, the results are written to an .outmol file in the same subfolder. There is also a "status" window which displays the current status of the job and is updated frequently.
Dear Sapna,
CASTEP itself only needs the original cell and param file, and the check file generated by the previous calculation. The check file is written every 5 geometry optimisation steps by default (you can change this in Materials Studio or by setting the num_backup_iter parameter directly in the param file), and contains the updated geometry (plus the density and wavefunction).
If the job was terminated, I don't think the check file will have been copied back into the Materials Studio folder so if it isn't there, go to the server you ran the calculation on and copy the files back yourself. You can restart the calculation through Materials Studio, or by adding the keyword "continuation : default" to your param file, which tells CASTEP to look for a check file and use that geometry, density and wavefunction instead of starting again from the beginning.
Hope that helps,
Phil Hasnip
(CASTEP developer)
Hi there! Folder with temp files of the job is :
C:\ProgramData\Accelrys\Materials Studio\8.0\Gateway-x64\root_default\dsd\jobs
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