[CP2K:5296] HMC Question

Matt McGrath obfis... at gmail.com
Thu May 22 04:16:48 UTC 2014


I would add a little bit to this.  In the tests/MC section, there is a 
regtest for HMC (hmc.inp).  I tested it with argon (using FIST) and water 
(using QS) and it worked perfectly.  However, a test with an ionic liquid 
gave strange results.  Therefore you should do some additional tests on 
your own to make sure you trust the results for your system before relying 
on it.

                     Cheers, Matt

On Wednesday, May 21, 2014 9:44:10 AM UTC+2, jgh wrote:
> Hi 
> there are two MC implementations in CP2K. They have a different 
> set of functionalities. See the regtests in ../tests/MC and 
> ../tests/TMC for input examples. 
> MC simulations are difficult to run 'blck box'. Efficiency 
> requires tuning of many parameters and possible implementations 
> of specialized moves. 
> regards 
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C              FAX   : ++41 44 635 6838 
> Universität Zürich                  E-mail: hut... at chem.uzh.ch<javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp... at googlegroups.com <javascript:> 
> From: August Melcher 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/20/2014 06:32AM 
> Subject: [CP2K:5296] HMC Question 
> Hello all, 
> I'm interested in doing Hybrid Monte Carlo, using MD with empirical force 
> fields to generate trial configurations for MC simulations using a density 
> functional as the Hamiltonian. Is this functionality currently implemented 
> in CP2K? 
> Thanks, 
> August   
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