[CPMD-list] Compling CPMD with IFC and MPI

[Keta Jones]

Dear All,

Actually I want a parallel version of cpmd.
When I run ./Configure it make a Makefile, but 
it does not work to give a cpmd executive.
I realize that my problem is in compilers.
I am using ifc for cpmd, but my all libraries
are compiled with gnu.So is there any source
to get the optimized libraries, so that work
will be easier instead of installing all the things.
or how can I overcome these things, so that  I will
get all the proper libraries.

regards,
Keta


--- Axel Kohlmeyer
<axel.kohlmeyer at theochem.ruhr-uni-bochum.de> wrote:
> On Sat, 26 Jul 2003 23:42:35 -0700 (PDT)  Keta Jones
> wrote:
> 
> > 
> > I am using following configurations :
> > 
> > Operating system : Redhat 9.0
> > CPMD : cpmdv3.5_3
> > Lapack : lapack-3.0-20
> > blas	: blas-3.0-20
> > IFC	: ifc 7.1
> > 
> > For mpi whatever supplied with RedHat 9.0.
> > 
> > I can not get a proper Makefile.Should I go
> > for separate MPI cofiguration ?
> 
> hi keta,
> 
> what do you mean by that? are you not able to
> successfully compile cpmd or are you not able
> to get a makefile at all?
> 
> if i assume the former - which seems likely - you'll
> 
> have gotten many 'undefined reference' errors on the
> 
> final linking stage. this is likely from the specs
> you 
> have given. all of those libraries supplied by
> redhat -
> lapack, blas, and mpi - were compiled with the GNU 
> fortran compiler (g77). unfortunately you cannot mix
> 
> code from this compiler with the intel fortran
> compiler 
> without some trickery and using specific flags. so
> you 
> have to either compile everything by yourself using 
> the intel compiler (be very careful with
> lapack/blas,
> some routines have to be compiled _without_ any 
> optimization) or get proper binaries/rpms from some
> o
> ther source. as for blas/lapack using either the
> atlas 
> library <http://math-atlas.sourceforge.net/>) or the
> 
> intel math kernel library (mkl)
> <http://www.intel.com/software/products/perflib/>
> is highly recommended for performance reasons (more 
> than twofold speedup in some cases).
> 
> hope this helps,
> 	axel 
> 	
> > 
> > Please help me.
> > 
> > regards,
> > Keta
> > 
> > =====
> > Keta
> >
>
*****************************************************************************
> *********
> > 
> > __________________________________
> > Do you Yahoo!?
> > Yahoo! SiteBuilder - Free, easy-to-use web site
> design software
> > http://sitebuilder.yahoo.com
> > _______________________________________________
> > CPMD-list mailing list
> > CPMD-list at cpmd.org
> > http://www.cpmd.org/mailman/listinfo/cpmd-list
> > 
> 
> --
> 
>
=======================================================================
> Axel Kohlmeyer      e-mail: 
> axel.kohlmeyer at theochem.ruhr-uni-bochum.de
> Lehrstuhl fuer Theoretische Chemie          Phone:
> ++49 (0)234/32-26673
> Ruhr-Universitaet Bochum - NC 03/53         Fax:  
> ++49 (0)234/32-14045
> D-44780 Bochum                  
> http://www.theochem.ruhr-uni-bochum.de
>
=======================================================================
> If you make something idiot-proof, the universe
> creates a better idiot.
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list


__________________________________
Do you Yahoo!?
Yahoo! SiteBuilder - Free, easy-to-use web site design software
http://sitebuilder.yahoo.com