[gmx-developers] Semiisotropic pressure coupling br0ken?

[Erik Lindahl]

Actually, I’m not convinced by that - we’ve had some historical issues with inconsistent parsing of semi-isotropic coupling, and this fix might have caught that by mistake too; I’ll have a look tonight.

Cheers,

Erik

> On 26 May 2016, at 12:55, Mark Abraham <mark.j.abraham at gmail.com> wrote:
> 
> 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 <mailto: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:alexxyum at gmail.com>
> mailto:alexxy at omrb.pnpi.spb.ru <mailto:alexxy at omrb.pnpi.spb.ru>
> --
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List <http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List> before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists <http://www.gromacs.org/Support/Mailing_Lists>
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers <https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers> or send a mail to gmx-developers-request at gromacs.org <mailto:gmx-developers-request at gromacs.org>.
> -- 
> Gromacs Developers mailing list
> 
> * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List before posting!
> 
> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> 
> * For (un)subscribe requests visit
> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers or send a mail to gmx-developers-request at gromacs.org.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-developers/attachments/20160526/2b7d052e/attachment.html>