[gmx-users] mpirun problem

[David]

On Wed, 2005-03-09 at 16:23 +0000, mn2 at hw.ac.uk wrote:
> 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

Well I'm afraid this message is accurate. I suggest you start from
scratch (i.e. do make distclean and rerun configure for both fftw and
gromacs).



> 
> 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
> > >
> > > This message is subject to http://www.hw.ac.uk/disclaim.htm
> > >
> > >
> > -------------------------------------------------------------------
> > >
> > > _______________________________________________
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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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> 
> 
> -------------------------------------------------------------------
> DISCLAIMER
> 
> This message is subject to http://www.hw.ac.uk/disclaim.htm 
> 
> -------------------------------------------------------------------
> 
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-- 
David.
________________________________________________________________________
David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,          75124 Uppsala, Sweden
phone:  46 18 471 4205          fax: 46 18 511 755
spoel at xray.bmc.uu.se    spoel at gromacs.org   http://xray.bmc.uu.se/~spoel
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