A question about running plumed together with cp2k

[Hang LYU]

Dear users and developers,

   I am running a dft-based metadynamics using cp2k and plumed. Although cp2k can successfully run together with plumed, 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

[Gareth Tribello]

Hi

I guess the calculation is still running?  If so it is likely simply the fact the data is being stored in a buffer and will be output later.  This is a way that many computers improve code performance.  If you want to check that PLUMED can write files you can use the FLUSH keyword:

https://www.plumed.org/doc-v2.6/user-doc/html/_f_l_u_s_h.html

You can then tell it how often you want the files to be written out.

I hope this helps

Gareth

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[Siva Bharadwaj V]

I installed cp2k with plumed but when I am giving command it is not taking the plumed it is showing error that cp2k is not compiled with plumed support I used toolchain method to install.

Please tell a way. my version is 2025.1 version of cp2k