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

Xiaokun Zhao zhaoxia... at gmail.com
Thu Jun 4 09:54:57 UTC 2020


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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