Volume bias with CP2K

[Tom Braeckevelt]

Hello everyone

I have an issue when I want to bias the volume or cell vectors during NPT simulations of CP2K. I do not see any changes compared to unbiased simulations, it is like the bias forces are not given to CP2K. You can find my input files in the attachments. What I see when I run CP2K with these scripts is that when I use the wall defined in the plumed.dat file or when I use no wall, I get exactly the same trajectory as output. Even though the volume is biased a lot. Am I doing something wrong? I do not know who wrote the PLUMED+CP2K coupling, should I contact the CP2K developers?

I do not have this problem when I bias distances, angles or coordination numbers only when I bias volume and lenghts or components of a cell vector. I tested different version of PLUMED and CP2K, but I mainly use CP2K 5.1 and PLUMED 2.4.0.

Kind regards

Tom

[Omar Valsson]

Hello Tom, 

If you look at line 305 in https://github.com/cp2k/cp2k/blob/master/src/metadynamics.F :

https://github.com/cp2k/cp2k/blob/6cd72766b29bf6e4c6e727f6e8d14d5918c2cdf8/src/metadynamics.F#L305 

            CALL plumed_gcmd_doubles("setVirial"//CHAR(0), plu_vir) ! PluMed Output, NOT ACTUALLY USED !

It seems that the viral passed from Plumed is not used in CP2K, which I guess is the reason for why the volume is does not work as CV. 

You should probably try the CP2K mailing to find who did the PLUMED interface and see if there is any way to fix this. 

Best regards,

Omar 

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[Tom Braeckevelt]

Dear Omar

Thanks for your answer, I will ask in the CP2K google group if it could get implemented.

Kind regards

Tom