[CP2K:987] Conserved QNTY and metadynamics

Teodoro Laino teodor... at gmail.com
Mon Apr 28 20:31:14 CEST 2008


Dear Ilya,

the extended lagrangian (how it is implemented in CP2K) won't  
conserve energy..
There are quite few plans going on for changing that part, but it's  
not a short term thing..

Teo

On 28 Apr 2008, at 17:31, ilya wrote:

>
>
> Hello!!!
>
> When I run metadynamics calculation the "conserved quantity" does not
> conserve (for nonmetadynamics NVE and NVT it's OK).
> Do I understand correctly that for extended-lagrangian scheme the
> printed value is not the value for the molecular system + virtual
> particles, but only for the mol. system?
>
> Thanks a lot.
> Ilya.
> >




More information about the CP2K-user mailing list