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Re: [ESPResSo] mpirun doesn't work for parallel

From: Olaf Lenz
Subject: Re: [ESPResSo] mpirun doesn't work for parallel
Date: Thu, 26 Mar 2009 14:32:25 +0100
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Ahmad A. J. Agung wrote:
> 1. Are there anyone ever configure ESPResSo using MPI from SGI-MPT?
> would you share us..

I'm currently in discussion with a user where we try to get it run. So
far, it looks as though for MPI it would be enough to use
LDFLAGS="-lmpi" together with the right path were to find that lib.

However, the key question is: How are MPI programs normally compiled
with SGI-MPT? If you can give us the required name of the compiler, and
any flags that might be necessary, then it should be no problem to
convince ESPREsSo to work with it.

> 2. We have experimented with some configuration, different
> mpirun/Espresso command, and export ESPRESSO_SCRIPTS environment
> variable. But until now the best can we do, we get the following error:
> address@hidden:~> mpirun -stats cl1n001,cl1n003,cl1n004 24 Espresso_mpi
> /agung1/dna12b.tcl
> 0: Script directory: /usr/local/espresso_mpi/share/espresso/scripts

As Axel already mentioned: Please have a look at the script
"Espresso_mpi". You will notice, that it is a shell script that tries to
wrap the mpirun call and the setting of the ESPRESSO_SCRIPTS variable
around the call to Espresso_bin. It is not possible to run this script
in mpirun! Instead, you should use either Espresso_bin in your call to
mpirun, or you should use Espresso_mpi without mpirun.

> could not change to script dir
> /usr/local/espresso_mpi/share/espresso/scripts, please check

Does that mean that you have actually *installed* ESPResSo? Or are you
running ESPResSo from the build path?
In general, it is pretty unusual to actually install ESPResSo. Instead,
you should better run it from the build path.

> Espresso_mpi is a soft link to .../bin/Espresso, since we want to make
> another one for serial execution.

This might easily lead to problems, as the Espresso script uses the name
of the script ("$0") to determine its path. This might lead to problems.
It would be better if you would just use two different build directories
to compile Espresso in the one or the other version, and execute it from

> Enclosed are the config.log. I will be very grateful for anyone could
> suggest any idea either for the error or compiling ESPResSo.

In your config.log, I notice a number of things:

* You are using the option --with-myconfig=myconfig.h. This is
completely unnecesary, as myconfig.h is the default name of the file.
Just leave it out.

* --with-mpi=mpi can not work: there is no supported mpi implementation
by the name of "mpi". Try --with-mpi=generic, or just leave out the
option, and see what happens.

* It looks as though the fftw library installed in /usr/local/fftw/lib
does not work with the icc compiler. Probably it was built using gcc?
This means that you will not be able to use this particular fftw.

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