[CP2K-user] [CP2K:10972] SCF convergence in md slowing down

[Krack Matthias (PSI)]

Dear Daniele

There seems to be some fundamental problems with your setup in spite of the convergence, since the electron count (total charge density) shows only an accuracy of 0.08 already in the first step. One issue could be the missing CUTOFF keyword which causes the use of the default value. The default cutoff of 280Ry is most likely insufficient and there are possibly more issues.

HTH

Matthias

From: cp... at googlegroups.com <cp... at googlegroups.com> On Behalf Of Daniele Fontanari
Sent: Mittwoch, 21. November 2018 17:40
To: cp2k <cp... at googlegroups.com>
Subject: [CP2K:10972] SCF convergence in md slowing down

Hello, I notice an issue when I perform an MD run on a large system.

I have that the first steps are fast but they get slower and slower (from the timing in the .ener file), in the output I notice that the SCF run take more and more steps to converge.
If I stop my calculation and restart it from the restart input file the times go down again.

I added an extract from my ener file:

md calculation starts at step 2036 (restart from an existing WFN file), first step take a little more than the subsequents ones. Until 2332 we see the time increase, then I stop and restart CP2K and times go down again

if I grep "SCF run" from the output you have the results in grep_out, and the whole output in raw_out. in md.inp and step.xyz the necessary files for running the md simulation (minus the WFN file) (If you prefer I can attach the restart file, but it is less readable)

Does anyone see something wrong in my input file or know the issue?

Cheers

Daniele
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