Fwd: Re: [CPMD-list] OpenMP Parallelization of CPMD

[Jim Kress]

Here is a copy of the email I sent to Pierre in response to his question about 
CPMD MPI with PGI.  It may be of some use to others who are trying to do this 
compile.

Jim

----------  Forwarded Message  ----------

Subject: Re: [CPMD-list] OpenMP Parallelization of CPMD
Date: Wed, 20 Aug 2003 20:35:45 +0000
From: Jim Kress <jimkress at kressworks.com>
To: Pierre Mothé Esteves <pesteves at iq.ufrj.br>

Dear Pierre,

The secret to compiling CPMD with MPI (MPICH) using the Portland Group
compilers is to make sure you have compiled your MPI code with the same set
of compilers.  In my case, the MPI code was MPICH.

To configure MPICH with pgi:

# su -l root
# cd /opt
# mv mpich-1.2.5-1a mpich-1.2.5-1a-nopgi
# tar xzf /root/pkgs/mpich/mpich-1.2.5-1a.tar.gz
# mv mpich-1.2.5 mpich-1.2.5-1a-pgi
# rm -fv mpich
# ln -sv mpich-1.2.5-1a-pgi mpich
# cd mpich
# export F90=pgf90 F77=pgf77 CC=pgcc

# ./configure --with-device=ch_p4 --with-arch=LINUX --enable-long-double
--enable-f90modules --with-mpe -lib=-L/opt/pgi/linux86/lib

# make

That takes care of MPICH.  Now, in the CPMD source folder, just do:

# ./Configure PC-PGI-MPI > Makefile
# make

and viola!, you should have MPI parallel CPMD.

I've also attached a gzip'd copy of the PC-PGI-MPI makefile I generated and
used.  It may contain paths that are specific to my setup so be careful using
it.

Hope this helps.

Jim

On Wednesday 20 August 2003 10:16 pm, you wrote:
> Dear Jim,
>
>         Do you have included the way of compiling CPMD in the list? I
> couldn´t find the way of doing it, but I still experiencing the same
> problems you had. Could you send me the Makefile you have used, as well as
> giving me any clues/trics of how to make MPI and CPMD work together using
> PGI? I thank you vey much in advance.
>
> Best wishes
>
> Pierre
>
> Prof. Pierre Mothé Esteves
> Department of Organic Chemistry
> Institute of Chemistry
> Universidade Federal do Rio de Janeiro (UFRJ)
> Cidade Universitária - Ilha do Fundão
> Centro de Tecnologia - Bloco A
> Rio de Janeiro - RJ       21949-900
> Brazil
> email: pesteves at iq.ufrj.br
> Tel.: 55-21-2562-7363
> FAX: 55-21-2562-7106
>
>
> ----- Original Message -----
> From: "Jim Kress" <jimkress at kressworks.com>
> To: <cpmd-list at cpmd.org>
> Cc: <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
> Sent: Monday, August 18, 2003 9:14 PM
> Subject: [CPMD-list] OpenMP Parallelization of CPMD
>
> > I have managed to get CPMD 3.7.2 running in parallel using MPI (MPICH)
> > and
>
> the
>
> > Portland Group Compilers (Thanks Axel!).  I'd like to try to get it to
> > run
>
> in
>
> > parallel with OpenMP to compare performance with MPI (MPICH).
> >
> > The CPMD documentation alludes to OpenMP but gives no directions on how
> > to
>
> do
>
> > the necessary compiles.  Also, Configure has no (obvious) information on
>
> how
>
> > to create an OpenMP parallel version of CPMD.
> >
> > Anybody know how to do this and is willing to share with the list?
> >
> > Thanks.
> >
> > Jim
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list

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