Abnormal breakdown during the AIMD calculation.

[Xiaokun Zhao]

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

[Thomas Kühne]

Dear Xiaokun, 

can you also provide the output file? 

Cheers, 

Thomas

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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

tdku...@mail.upb.de

+49/(0)5251/60-5726

[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 <zhaoxia...@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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