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

[Xiaokun Zhao]

Dear Thomas，

output file is attached. thanks!

Best regards,
Xiaokun

在 2020年6月7日星期日 UTC+8下午6:41:16，tkuehne写道：
>
> Dear Xiaokun, 
>
> can you also provide the output file? 
>
> Cheers, 
> Thomas
>
> Am 04.06.2020 um 11:54 schrieb Xiaokun Zhao <zha... at gmail.com 
> <javascript:>>:
>
> 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>
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>
>
>
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> td... at mail.upb.de <javascript:>
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