Energies in output file during Metadynamics

Ali rnalo... at gmail.com
Fri Jan 28 10:15:03 CET 2011


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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