[gmx-developers] Semiisotropic pressure coupling br0ken?

[Alexey Shvetsov]

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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-- 
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