Problem running MPI version of NPT

[Rad]

Thanks everybody. Few points to share; I have been running MPI
calculations successfully (geo optimization, NVE ensemble etc) on the
same cluster without any issues . (some of the sytems are large
with thousands of atoms in the unit cell). I am going to run the
sample present (graphite2) in the regtest on MPI version and see what
happens. I am also compiling cp2k on other architectures including a
cray m/c. Some time next week I will be able to run the same case in
all thses machines. I have to run MPI version because I am getting
ready to do NPT on a fairly large system. So please keep providing me
suggestions to try and resolve this issue. Please also let me know of
the compilers to try , we have pgi, g95 etc.

Rad

On Nov 2, 9:00 am, "Nichols A. Romero" <naro... at gmail.com> wrote:
> 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)- Hide quoted text -
>
> - Show quoted text -