[CP2K-user] Continuing RESP fit after timeout

Greig Shearer greig... at gmail.com
Mon May 3 17:40:30 UTC 2021

Dear CP2K community,

I've been routinely doing a RESP fit 
at the end of my DFT runs to obtain partial charges for my systems. This 
has been working without issue, finishing in around 30 minutes in total.

However, when I recently started trying it on ca. 8x larger systems in 
terms of both the number of atoms and the unit cell volume, several 
restarts were required to complete the DFT run (we have a wall time of 6 
hours for our calculations), but this isn't the issue.

The issue is that the RESP fit doesn't finish within the 6 hour limit even 
if I restart the calculation on the last SCF step before convergence. It's 
not clear if any progress has been made in this time as the output file 
doesn't print anything during the fit.

Ideally, I'd like it if someone could show me a way that you can continue 
the progress of a partially finished RESP fit after I hit the wall time, 
but any other help/advise would be welcome!


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