[QE-users] Question about restarting relaxation jobs

[Yeon, Jejoon]

Hello


I have very small amount of experience using QE, so please excuse my beginner question. I'm about to start relaxation of big crystal structure, and I wish to make my QE relaxation jobs ready for restart. Here are my questions:


1) According to "restarting" section from manual, (https://www.quantum-espresso.org/Doc/pw_user_guide/node20.html) it seems that QE does not creates the dedicated restart file, is this correct?

2) If I set up "max_seconds" option as 604800 seconds (1 week), and request wall time to server 1 week, do my calculation jobs are ready to restart after 1 week? (1 week is just example but our server cluster have maximum some walltime limitation, and I don't think any of my relaxation works will be finished within that time. ) Also, does this "max_seconds" option must be required to restart?

3) When I execute QE in the submit script, I use something similar as:
mpirun pw.x  < input.in > output.out
In this case, if the relaxation job is killed due to wall time limit (without setting max_seconds), can I just change the name of the output.out to prefix.EXIT, (of course I set up prefix in the input file) and then include restart_mode = "restart" in the input file, then submit a job for restart?
I have old files which are finished after reaching wall time limit without "max_seconds" option, and I'm curious if I can use those files to restart.

4) I also use outdir option in the input file, does the outdir option should be the same when restart?

5) Are there any other things or useful hints that I need to consider when restart?

Thank you

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