[CP2K-user] [CP2K:18311] Re: Severe convergence issues with heme

Dragoon longdragoonae at gmail.com
Wed Jan 11 18:12:41 UTC 2023

Same problem here. Occurred for multiple systems. This happens after I 
switch from CPU (docker/latest) to GPU (using the Nvidia image). 
Where this happens seems to be random. On first run this happens after 1693 
NVT steps. After I restart from step 1600, it fails again after 1779 steps. 
The only change is that I switched from CG to DIIS for the OT SCF. The 
output is like in the following 

  Step     Update method      Time    Convergence         Total energy   
     1 OT DIIS     0.15E+00    2.8     0.00000512     -2601.2351480906 
     2 OT DIIS     0.15E+00    1.4     0.00000322     -2601.2351523687 
     3 OT DIIS     0.15E+00    2.1            NaN          
 -2601.2351551468 -2.78E-06

Any help is appreciated.

在2023年1月6日星期五 UTC-5 07:38:44<krieger... at googlemail.com> 写道:

> Dear CP2K users,
> I am running CP2K calculations for the heme group and I am completely 
> destroyed as calculations that worked months ago now give the error " KS 
> energy is an abnormal value (NaN/Inf).". I have used EXACTLY the same 
> input file as before so I don't have any clue how to debug! I'll submit 
> input, structure and output. 
> For other structures I get an error for the Poisson solver that leads to 
> diverging energy.
> Thanks in advance,
> Lukas

You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/bd68fd7a-199f-41fc-85ed-a5270e4d7453n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230111/ff711e5d/attachment.htm>

More information about the CP2K-user mailing list