[CP2K:3075] Energies in output file during Metadynamics

Teodoro Laino teodor... at gmail.com
Fri Jan 28 10:18:04 CET 2011


It's exactly as you said -
The first two are self-intuitive (since in the second one is also reported for which force_eval the energy is printed).

The POTENTIAL ENERGY has all possible terms of the Lagrangian included. I.e. for metadyn also the bias potential.
Teo

On Jan 28, 2011, at 10:15 AM, Ali wrote:

> Dear CP2K Users,
> 
> I was wondering if someone could shed some light on the various
> "potential energies" reported during a BO simulation in the *.out
> file. At each MD step for example there is a:
> "Total energy:" right after the convergence of the SCF cycles. After
> that, there is a "ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):" and
> then at the end there is a " POTENTIAL ENERGY[hartree]    =". It
> appears that the last term is the one that is reported in the *.ener
> file for the potential energy. For a calculation without any bias (no
> metadynamics), these 3 energies are equal. However, during a
> metadynamics run there seem to be differences between these 3 energies
> after adding the first hill. It appears that after the first hill is
> added the difference between the "ENERGY| Total FORCE_EVAL ( QS )
> energy (a.u.):" and  " POTENTIAL ENERGY[hartree]    =" is the height
> of the first hill added (in a Well-Tempered dynamics simulation this
> *should* be the scaled height of the hill)?
> 
> It would be very helpful if someone could explain how these 3 energies
> are updated during a metadynamics simulation.
> 
> Thanks in advance.
> 
> Ali
> 
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