[CP2K:3314] Re: hybrid monte carlo and cp2k

Alin Marin Elena alinm... at gmail.com
Thu Jun 23 10:19:10 UTC 2011

Hi Matt,

Thank you very much for you fast and detailed answer.
I read the HMC part from the paper that you suggested, thank you, it made some 
things clearer on what is implemented in cp2k...

> Good question.  HMC is something I've just recently implemented.  I've
> tested it to make sure it samples correctly, but I've noticed too that
> it's not the easiest to use, unless you happen to be the person who
> wrote the MC routines (and even then, new issues pop up sometimes).
they are not so bad... I just want to be sure that I do not miss things that 
can bite me later.

Is there any pilot study you can point me to for the 0.7 acceptance rate for 
the HMC? I know that the MC schemes efficiency tends to be connected with the 
acceptance rate.

What I want to sample is indeed a canonical ensemble. The MD part will be DFT, 
so now you may understand my worry on efficiency. 
My system is simple, 23 atoms I do not care about the molecules, so I created 
a topology file that puts all of them in one "macro-molecule". I attached my 
input files, so any feedback is much appreciated...

Now what I try to do... I try to use a metadynamics run with CV and forces 
coming from DFT. 
The acceptance hamiltonian is the one coming from the all system (atoms+CVs) 
but the trajectories for MD are evolved using only the physical forces.

I was wondering if that is possible to do it in the current state of cp2k or 
should I define my own type of dynamics?

 Without Questions there are no Answers!
  Alin Marin ELENA
  Advanced Molecular Simulation Research Laboratory
  School of Physics, University College Dublin
  Ardionsamblú Móilíneach Saotharlann Taighde
  Scoil na Fisice, An Coláiste Ollscoile, Baile Átha Cliath

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