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Hello Everyone,

I have searched the forums and the internet for the answer to this question, to no avail. Please forgive me if I missed something obvious.

I have both completed and interrupted NEB energy barrier calculations that I would like to restart and continue. I would love to find out how to do so if possible, with an example of the input variables.

Here are the NEB variables used in the input file:



Thank you for your time.

Dear ABINIT friends,

I encounter the same problem.

What is the procedure to continue an interrupted minimum energy path calculation?

I cannot find the info in the tutorials.

Can someone help me out?

Dear Willem,
I think the restartxf flag is what you are looking for.
Best wishes,
Eric

The restartxf flag does indeed help ... but only partially.

If one analyses the previous calculation, then it appears that the calculation stopped at image 6 of time step 2:

Previous calculation: $grep STRING ../5M5V2x2_test2/pd.log
STRING METHOD - TIME STEP 1
STRING METHOD - CELL # 1/ 7
STRING METHOD - CELL # 2/ 7
STRING METHOD - CELL # 3/ 7
STRING METHOD - CELL # 4/ 7
STRING METHOD - CELL # 5/ 7
STRING METHOD - CELL # 6/ 7
STRING METHOD - CELL # 7/ 7
STRING METHOD:
STRING METHOD - TIME STEP 2
STRING METHOD - CELL # 2/ 7
STRING METHOD - CELL # 3/ 7
STRING METHOD - CELL # 4/ 7
STRING METHOD - CELL # 5/ 7
STRING METHOD - CELL # 6/ 7

If one analyses the restarted calculation, then it appears that the calculation starts at image 2 of time step 2.

Restarted calculation: $grep STRING pd.log
STRING METHOD:
STRING METHOD - TIME STEP 2
STRING METHOD - CELL # 2/ 7

Does time step 2 need to be recalculated for all images or can the calculation be restarted at image 6 of time step 2?

Dear Eric and ABINIT friends,

A renewed restart of the STRING calculation showed that restartxf flag is not the only parameter to consider.

Once more, all files of the previous run were present. I did not change anything, before I resubmitted the job.

After the job was started, I got the following in my output file:

<snip>
...
================================================================================
STRING METHOD FOR 1 TIME STEP
================================================================================
</snip>

The end of the output file of the previous job showed:

<snip>
...
Moving images of the cell...


================================================================================
STRING METHOD - TIME STEP 3
================================================================================
</snip>

This is more frustrating, since it was only for a trivial reason that the previous job was stopped.

The parameter pawovlp did not do its work!