[gmx-developers] Semiisotropic pressure coupling br0ken?

[Erik Lindahl]

The bugfix is that we are much stricter about how we parse multi-value fields; previously we just silently interpreted missing values as 0.0.
However, in this particular case I think we have previously only used 2 values for semi-isotropic, and then we should still allow that.

After release 2016 I have plans to move to much stricter formats where we always specify a full tensor.

Cheers,

Erik

> On 26 May 2016, at 13:12, 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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> 
> -- 
> 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
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