[gmx-developers] Semiisotropic pressure coupling br0ken?

[Alexey Shvetsov]

Berk Hess писал 26-05-2016 14:28:
> Hi,
> 
> As Mark said, there is no bug, your input is incorrect.
> You should only have 1 nstpcouple and 1 tau_p value.

Ok.

> 
> Cheers,
> 
> Berk
> 
> On 2016-05-26 13:12, Alexey Shvetsov 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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>> 

-- 
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