[CP2K-user] A question about running plumed together with cp2k

qi...@gmail.com qing... at gmail.com
Thu Jul 1 10:22:40 UTC 2021


If I remember correctly, the default frequency of writing out of PLUMED is 
10000 steps. In order to see your output earlier,
you can add: 


then your PLUMED output will be updated every 100 steps. 

All the best,

On Friday, June 25, 2021 at 3:16:27 PM UTC+2 c... at gmail.com wrote:

> Hello,  I also encountered the same problem as yours. Have you solved this 
> problem?
> Best wishes,
> 在2021年4月15日星期四 UTC+8 下午3:51:59<ter... at gmail.com> 写道:
>> Dear users and developers,
>>    I am running a dft-based metadynamics using cp2k and plumed. I follow 
>> the instruction in the cp2k website to trigger the plumed interface, and 
>> cp2k can successfully run together with plumed. However, the simulation 
>> doesn't write the HILLS file after it was created. The HILLS file remains 
>> vacant after 7000 timesteps (The stride I set to dump the gaussian hills is 
>> 500). My question is whether anyone in the group also encountered this kind 
>> of problem when running cp2k together with plumed. Does this means that 
>> there are some problems in building the interface between cp2k and plumed?
>> Best wishes,
>> Hang LYU
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