[CP2K:379] Re: Problem running MPI version of NPT

[Nichols A. Romero]

Rad,

Is this NPT issue reproducible on other computer platforms?

Please test that for us if you can.

On 11/2/07, Juerg Hutter <hut... at pci.uzh.ch> wrote:
>
>
> Hi
>
> this could be a problem of CP2K or the compiler (or the
> MPI installation).
> If it is a problem of CP2K the obvious question is why
> didn't it show up before. Can you run a small system
> with NPT in parallel? If the error persists please send the
> input. Another thing to test would be if the error
> depends on the number of CPUs.
> CP2K generates and frees MPI groups during calculation.
> If the free command is not matching it is possible that
> the number of groups keeps increasing (similar to a
> memory leak). It is possible that your input causes a
> new route in the code where this happens.
>
> Another possibility is that either the compiler or
> the installed MPI has a not working installation for
> the freeing of communicators.
>
> regards
>
> Juerg Hutter
>
> ----------------------------------------------------------
> Juerg Hutter                   Phone : ++41 44 635 4491
> Physical Chemistry Institute   FAX   : ++41 44 635 6838
> University of Zurich           E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ----------------------------------------------------------
>
>
> On Thu, 1 Nov 2007, 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
> >
> >
> > >
> >
>
> >
>


-- 
Nichols A. Romero, Ph.D.
DoD User Productivity Enhancement and Technology Transfer (PET) Group
High Performance Technologies, Inc.
Reston, VA
443-567-8328 (C)
410-278-2692 (O)
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