[CP2K:4378] SE virial

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri Apr 19 10:52:04 CEST 2013


Hi

periodic NDDO type calculations are non-standard are need
special care in the definition of the Coulomb energy.
There was never a thorough test which options and parameter
settings work reliably and no testing of the stress tensor
has been done.

regards

Juerg Hutter 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Letif Mones 
Sent by: cp... at googlegroups.com
Date: 04/18/2013 05:09PM
Subject: [CP2K:4378] SE virial

Dear All,

I am interested in the shear viscosity of some semiempirical (AM1 and PM3) water models, that requires the calculation of the stress tensor during MD simulations.
So I ran some dynamics with 64 water molecules using periodic boundary conditions and calculated the stress analytically. However, it led to a very strange behaviour of the autocorrelation function of the off diagonal elements, so I did some debug runs and realised that the virial test did not pass (the force test was OK).
Is it possible that it happens because the analytical stress calculation is not implemented yet for these SE methods?

Thanks a lot,

Letif

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