[gmx-developers] Semiisotropic pressure coupling br0ken?

[Mark Abraham]

Hi,

See
http://manual.gromacs.org/documentation/5.1.2/ReleaseNotes/release-notes.html#fix-grompp-not-warning-when-mdp-values-have-wrong-types.
The bug was that the parser is stupid, so all users got in the habit of not
realising they sometimes used wrong inputs. Then I wasted a bunch of time
because my 0.35 for an integer field was silently accepted as 0.

And this is a large part of why we have to have simpler interfaces, not
lots of untested brittle convenience features that break when users combine
two things nobody considered when they implemented two separate things.

Mark

On Thu, May 26, 2016 at 1:12 PM Alexey Shvetsov <alexxy at omrb.pnpi.spb.ru>
wrote:

> Mark Abraham писал 26-05-2016 13:55:
> > Hi,
> >
> > No, this is a fixed bug. Those inputs are not well formed, and this
> > was recently noticed and the scanf parsing improved. Time to kill this
> > code!
>
> Ok. But when it was fixed? In what branch? I checked current git master
> and bug still here.
>
>
> >
> > Mark
> >
> > On Thu, 26 May 2016 12:50 Alexey Shvetsov <alexxy at omrb.pnpi.spb.ru>
> > wrote:
> >
> >> Hi!
> >>
> >> Seems like semiisotropic pressure coupling is broken for some time
> >> in
> >> master and in release-2016 branch
> >>
> >> e.g.
> >>
> >> ; pressure coupling
> >> Pcoupl                   = Parrinello-Rahman
> >> Pcoupltype               = semiisotropic
> >> nstpcouple               = -1 -1
> >> ; Time constant (ps), compressibility (1/bar) and reference P (bar)
> >> tau_p                    = 2.0 0.0
> >> compressibility          = 4.5e-5       0
> >> ref_p                    = 1.0 0.0
> >>
> >> and grompp warns me...
> >>
> >> ERROR 1 [file md_npt_semi.mdp, line 359]:
> >> Right hand side '-1   -1' for parameter 'nstpcouple' in parameter
> >> file
> >> is
> >> not an integer value
> >>
> >> ERROR 2 [file md_npt_semi.mdp, line 359]:
> >> Right hand side '2.0  2.0' for parameter 'tau_p' in parameter
> >> file is
> >> not
> >> a real value
> >>
> >> --
> >> Best Regards,
> >> Alexey 'Alexxy' Shvetsov, PhD
> >> Department of Molecular and Radiation Biophysics
> >> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
> >> Leningrad region, Gatchina, Russia
> >> mailto:alexxyum at gmail.com
> >> mailto:alexxy at omrb.pnpi.spb.ru
> >> --
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> >>
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>
> --
> Best Regards,
> Alexey 'Alexxy' Shvetsov, PhD
> Department of Molecular and Radiation Biophysics
> FSBI Petersburg Nuclear Physics Institute, NRC Kurchatov Institute,
> Leningrad region, Gatchina, Russia
> mailto:alexxyum at gmail.com
> mailto:alexxy at omrb.pnpi.spb.ru
>
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