[Pw_forum] nstep not honored in vc-md

Steve Schmerler elcortogm at googlemail.com
Wed Dec 8 14:31:26 CET 2010

On Dec 08 14:07 +0100, Paolo Giannozzi wrote:
> On Dec 7, 2010, at 18:13 , Steve Schmerler wrote:
> > I'm trying some basic variable cell MD (pw.x, vc-md) and I found that
> > the code does not stop after 'nstep' steps with cell_dynamics='w' or
> > 'pr', while it does so with normal 'md' and 'vc-relax'
> > (cell_dynamics='damp-w').
> this is an old problem, whose origin goes back to the way the
> different pieces of codes, written by diferent people in different
> times, were integrated into QE. It wouldn't be that difficult to
> solve it, but the various MD and structural optimization codes
> need some major reorganization anyway, so this will be fixed
> in due time (in a not too distant future, I hope)

Ah OK. I figured that it's not too difficult (some if-statements), but
rather time-consuming for someone without proper knowledge of the code.
I had a look at PW/vcsmd.f90 and others but did not find an immediate
solution or one which I could investigate further at the moment.

Thank you.


PS: My first message seems to have been wrongly threaded (as an answer) in
    the mailing list archive.

Steve Schmerler
Institut für Theoretische Physik
TU Bergakademie Freiberg
Leipziger Str. 23, 09599 Freiberg, Germany

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