[CP2K-user] [CP2K:13453] Abnormal breakdown during the AIMD calculation.

[Thomas Kühne]

Dear Xiaokun, 

can you also provide the output file? 

Cheers, 
Thomas

> Am 04.06.2020 um 11:54 schrieb Xiaokun Zhao <zhaoxia... at gmail.com>:
> 
> Dear CP2K users,
> 
> Now I'm running the AIMD simulation at 300K under NVT ensemble. I have two problems:
> 
> 1) My calculation always breakdown after 200~300 aimd steps. I have changed several HPC to do the calculation, but got the same result. So, I don't think it's a hardware problem. I also check my input file for several times and I am not sure if there are some mistakes in it. 
> 
> 2) Also, I found that my calculation would become slower after dozens of aimd steps. I check the out file, it seems that the calculation needs more minimize step during the scf iterative process. It is strage that once I killed this calculation and make a restart. This scf  iterative process becomes very easy to converge, but as the calculation process it become slower soon.  I don't know why?
> 
> I attached my  input file cp2k.inp and cp2k-1.ener. 
> 
> Thanks a lot for your help in advance.
> 
> Best regards,
> Xiaokun
> 
> 
> 
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> <cp2k.inp><cp2k.ener>



==============================
Thomas D. Kühne
Dynamics of Condensed Matter
Chair of Theoretical Chemistry
University of Paderborn
Warburger Str. 100
D-33098 Paderborn
Germany
tdku... at mail.upb.de
+49/(0)5251/60-5726

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