[gmx-developers] pressure calculation in GROMACS CVS

[Berk Hess]

Mareike Zink wrote:
> Hi,
>
> I did gmxcheck and there is only one difference in the temperature groups, 
> nrdf:
>
> gromacs 331.tpr
>
> grpopts:
>       nrdf:	  1.5144e+06           0           0           0
>       ref_t:	         300         300         300         300
>       tau_t:	        0.01        0.01        0.01        0.01
>
> gromacs cvs.tpr
>
> grpopts:
>       nrdf:	  1.5144e+06        4500          36  5.18155e+06
>       ref_t:	         300         300         300         300
>       tau_t:	        0.01        0.01        0.01        0.01
>
> All other options, coordinates, etc are completely identical. 
> Hope that helps,
>
> Mareike
>
>   
This helps indeed.

You seem to have three temperature coupling groups with zero degrees of 
freedom.
What are these groups?

There seems to be a bug in the CVS version of grompp that you used,
as the last group has 5 million degrees of freedom.

Did you try the latest CVS version of grompp?
If not, could you do so and gmxcheck with 331?

Berk.