[QE-users] [SUSPECT ATTACHMENT REMOVED] Restart mode = 'restart' problems.

Vasilios Passias billy.passias at gmail.com
Fri Apr 2 18:42:38 CEST 2021


Hello fellow Quantum Espresso users.

I am working on a system that needs multiple relaxation runs to satisfy the
total energy and total force thresholds that I set for this system.

Every run is limited by a max_time of around 61 hours, so that there was
enough time to save the data at the end of a run. The max_time is less than
the overall walltime of 72 hours I set for each run.

The first relaxation run used restart mode = 'from_scratch' and ran without
problems.

Then, the next run used restart mode = 'restart',  but it failed to compute
anything after 72 hours.

It seems QE cannot find the files to continue the calculation. I'm not sure
why this is the case.

I thought of just using restart mode = 'from_scratch' instead for all my
runs, which worked fine in the past. But, is there a way I could use
restart mode = 'restart'  without having these problems?

The files for the restart mode = 'restart' run are attached.

Thank you for your time and help on this matter.
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