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How can I interrupt an ongoing relaxation calculation in Quantum ESPRESSO on my system, while ensuring that I can resume it later from the same point?

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    $\begingroup$ Have you read the documentation? This is prominently covered in the tutorials. Also, you do not have to start from a same point. You could have taken the last checkpoint result and start anew from there. It will still save you a lot of time and effort. $\endgroup$ Apr 18 at 9:29
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    $\begingroup$ @naturallyInconsistent Yes i have gone through the documentation but still i am confused.If something go wrong my computation of several days will go in vain. It will be helpful if someone could explain the step by step procedure of right way of doing this stopping and restarting. $\endgroup$ Apr 18 at 9:38
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    $\begingroup$ No? If the relaxation finished one SCF relaxation run, it will print out the positions it will try next. You can just take that and use that as the new input positions. What is the problem with that? Why are you running several days? You should be testing and learning these things on small example problems. $\endgroup$ Apr 18 at 9:40
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    $\begingroup$ Why don't you simply take the latest relaxed coordinates of your calculation and run a new calculation using those coordinates as your initial coordinate? It should save you from the hassle of restarting the QE calculation. I find restarting QE calculation as a hassle since the calculation must be stopped cleanly. If you did not plan it before the calculation started, and especially if you are running the parallel version, more care should be taken. $\endgroup$ Apr 18 at 9:44
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    $\begingroup$ @Joyalsunny any new questions need to be asked in a separate post. $\endgroup$ Apr 18 at 10:44

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How can I interrupt an ongoing relaxation calculation in Quantum ESPRESSO on my system, while ensuring that I can resume it later from the same point?

Short answer you can't. Apart from getting the final coordinates and running the calculations again from those coordinates as the starting point (as mentioned in the comments). If you want to reuse the temporary files, you would need to do a timed cancellation.

For that you would use the max_seconds in the &CONTROL block. Example, if you want your relaxation calculation to stop after two days (172800 seconds), your control block will look like:

&CONTROL
....
max_seconds = 172800
...
/

And to restart the calculation, you would set restart_mode in &CONTROL to 'restart'

&CONTROL
....
restart_mode = 'restart'
...
/

You can find the documentation here

Note: The number of processors used should be kept consistent too!

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    $\begingroup$ Are you sure about this? I think you can. Even if you don't define max_seconds, you can create a prefix.EXIT file inside the working directory or the outdir which will stop the calculation cleanly after finishing the ongoing step. $\endgroup$ Apr 18 at 12:29
  • $\begingroup$ @AbdulMuhaymin But the wouldnt that just fill up the disk, or does it maintain two copies, the first of which get overwritten each time? $\endgroup$
    – Atom
    Apr 18 at 12:33
  • $\begingroup$ Thank you for the answer @Atom $\endgroup$ Apr 18 at 15:48

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