[gmx-users] mpirun problem

[mn2 at hw.ac.uk]

Hi Florian,

Thank you very much for your response. Yes, I have compiled gromacs and fftw
with --enable-mpi flag.

Currently, I am getting the following error message:

Fatal error: GROMACS compiled without MPI support - can't do parallel runs

Option     Filename  Type         Description
-----------------------------------------------------------------------------
It seems that [at least] one of the processes that was started with
mpirun did not invoke MPI_INIT before quitting (it is possible that
more than one process did not invoke MPI_INIT -- mpirun was only
notified of the first one, which was on node n0).

mpirun can *only* be used with MPI programs (i.e., programs that
invoke MPI_INIT and MPI_FINALIZE).  You can use the "lamexec" program
to run non-MPI programs over the lambooted nodes.

Thanking you again,

Abu

On Wed, 9 Mar 2005 17:14:02 +0100, Florian Haberl
<Florian.Haberl at chemie.uni-erlangen.de> wrote:

> Hi,
> 
> >
> > I have been trying to run the programme on 2 nodes and it is
> giving me the
> > following error message:
> > mpirun  -np 2 mdrun -s pro.tpr -o pro.tr -np 2
> >
> > Fatal error: GROMACS compiled without MPI support - can't do
> parallel runs
> 
> have you compiled gromacs with --enable-mpi flag?
> You need fftw and gromacs with --enable-mpi as howto said.
> >
> > ********************* WARNING ***********************
> > This is a vulnerable region. Exiting the application
> > now may lead to improper cleanup of temporary objects
> > To exit the application, press Ctrl-C again
> > ********************* WARNING ************************
> >
> > Please give me some clue whats going worng.
> >
> > Following is the background information:
> >
> > 1)two individual work stations with same installation details.
> >
> > 2) gromacs, lam/mpi and fft installed as a root
> >
> > 3) programme running ok with single node(master node)
> >
> > 4) when I run ldd mpirun from my home directory, it says "ldd:
> ./mpirun: No
> > such file or directory". I checked the path  and it appears to be
> ok.
> >
> > Thanking you,
> >
> > abu
> >
> >
> >
> >
> >
> >
> -------------------------------------------------------------------
> > DISCLAIMER
> >
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> >
> >
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> >
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> 
> Greetings,
> 
> Florian
> 
> -- 
>
-------------------------------------------------------------------------------
>  Florian Haberl                            Universitaet Erlangen/
>  Computer-Chemie-Centrum    Nuernberg
>                                                      
> Naegelsbachstr. 25
>                                                       D-91052
> Erlangen
>   Mailto: florian.haberl AT chemie.uni-erlangen.de
> 
>
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