[CP2K-user] [CP2K:17191] Re: CP2K SCF taking longer after each successive

[Matthew Graneri]

Hi Marcella,

I'm not sure how the system makes any difference to a slow-down after 
several other successful calculations, but either way, the system I'm 
looking at is a complex isolated in solid argon, (MA-H2S in ~112 Ar atoms 
at 10 K). I'll attach the output for the third part of the production run 
which is currently running on exactly the same resources as the faster 
parts... I'll also send you the input for the third part, but it's almost 
exactly the same as for the second part, just pointing to different restart 
files.

Again, the MD steps should only be taking 22 + 14 secs...

Regards,

Matthew



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