[gmx-developers] Re: gmxtest and GROMACS cvs again

[Rafael R. Pappalardo]

Hi Carsten,

> Hi Rafael,
> 
> the CVS version is by it's very nature changing from day to day. I guess
> that there is no use to update the test suite until the CVS version is
> in a stable state.
> 

I must stress that I was not complaining. I just wanted to point out that 
there are some, maybe be well known to Gromacs developers, inconsistencies in 
the gmxtest set with respect to the Gromacs CVS version. 

> The 'simple' neighboursearching type will work on a single processor.
> For the tests with domain decomposition, try setting ns-type to 'grid'
> in the mdp file.
> 
> The fourier grid in x- and y-dimension (nkx, nky in the tpr dump /
> fourier_nx, fourier_ny in the mdp file) has to be a multiple of the
> number of PME processors - which is equal to the total number of
> processors you use for a simulation unless you specify separate PME
> nodes with the -npme flag. So you could also set fourier_nx = fourier_ny
> = 28 in the mpd file for the nacl test to be able to run on 2
> processors. OR use the 3.3 grompp to produce the mdp files since it will
> automatically set the fourier grid to fit the number of processors.
> 
> Carsten
Thanks a lot for the suggestions.

Best regards,

Rafael
-- 
Dr. Rafael R. Pappalardo
Dept. Physical Chemistry, Univ. de Sevilla (Spain)
e-mail: rafapa at us.es