[CPMD-list] Compling CPMD with IFC and MPI

[Axel Kohlmeyer]

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
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--

=======================================================================
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.