[CP2K:6908] cp2k trunk version + PLUMED patch. Temperature explodes

Iain Bethune ibet... at epcc.ed.ac.uk
Thu Aug 13 10:30:56 UTC 2015

Hi Marta,

Without any more details there is no way I can judge what is wrong.  There have been some recent changes to the PLUMED 1.3 code in CP2K recently, but this may not be the problem.  Can you please try two things:

1) Run your system with USE_PLUMED NO and see if the behaviour is the same between the old and current version of CP2K.
2) If your system is still well-behaved with the new version and no PLUMED, then please post a minimal complete input file that demostrates the problem and I will investigate further.


- Iain


Iain Bethune
Project Manager, EPCC

Email: ibet... at epcc.ed.ac.uk
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> On 13 Aug 2015, at 11:18, marta bon <bon.... at gmail.com> wrote:
> Dear cp2k users and developers,
> I have just installed CP2K (trunk version) and I patched it with plumed 1.3.
> What I found it is that the temperature of my system explodes, 
> even if in the plumed file I don't put the keywords for the HILLS deposition.
> I didn't find this problem with any previous version of CP2K...
> Thank you very much.
> Best,
> Marta
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