MD NVT run cost more time after running about 200 steps

Matthias Krack matthia... at
Tue Apr 28 16:01:08 UTC 2015


your Pb basis set and pseudopotential do not match. You are using a MOLOPT 
basis set for Pb which has been optimized for a Pb GTH-PBE-q4 (4 valence 
electrons) but you are using 14-electron PP GTH-PBE-q14 instead. This is 
most likely the major reason for the trouble. In addition, I would suggest 
a smaller MD time step than 1 fs (check the energy drift per atom).


On Tuesday, 28 April 2015 17:41:46 UTC+2, jumi... at wrote:
> Dear Matthias,
>        Thank you for suggestions, I check my job and there is no other 
> jobs in the same resource.  Is the  disorder geometry causing the problem?  
> 在 2015年4月28日星期二 UTC+8下午10:54:22,jumi... at gmail.com写道:
>> Dear cp2k users and developers,
>>          I run MD with NVT by cp2k. However, after run about hundreds 
>> steps, it cost more time by every electronic steps. Anyone have the similar 
>> problem. I attach my input and output files. 
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