[gmx-developers] Semiisotropic pressure coupling br0ken?

[Mark Abraham]

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!

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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