[CP2K:377] Problem running MPI version of NPT

[Teodoro Laino]

Rad,

NPT has nothing to do with this error message. Please check the MPI  
installation on that machine + compilers + etc..
Googling for MPI_GROUP_MAX could be another possible choice ;-)

With a likelihood of 99.99999% I'm ready to bet that the problem is  
not in the NPT.
teo

On 1 Nov 2007, at 22:21, Rad wrote:

>
> Dear All,
>
> I am trying to perform an NPT ensemble with a MPI compiled code and
> run into the following error:
>
> Please set the environment variable MPI_GROUP_MAX for additional
> space.
> MPI has run out of internal group entries.
> Please set the environment variable MPI_GROUP_MAX for additional
> space.
> The current value of MPI_GROUP_MAX is 512
>
> I have no problem running the calculation with the serially compiled
> code (I tried both NPT_I and NPT_F). I tried the MPI run with cell
> having 56 atoms, expanded to a supercell with 224 atoms, changed the
> ranks to 64, 32, 16, 8, temperatures 2.5 K , 200 K, 300 K, various
> pressures (1 bar, 50 bars) etc and I get the same error.
>
> The code is compiled on a IA64 Linux cluster using Intel compiler
> (version 9.1).
>
> Please let me know if you have any suggestions and would like to know
> whether the NPT portion is tested for different MPI architectures. If
> it has been tested on a particular arch let me know I will run it on
> the same arch.
>
> Thanks
> Rad
>
>
> >