[Pw_forum] nstep not honored in vc-md
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.
PS: My first message seems to have been wrongly threaded (as an answer) in
the mailing list archive.
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