[Wien] Re: [WIEN]: Compiling using ifc 7.1 on amd

[wien battery]

Hello All,
I am compiling Wien2k on an AMD II K6 with 3dnow, I have tried compiling with the mkl libraries, but I am receiving errors make 1 and 2 during the compilation. Do would you suggest I go with The atlas lib instead?
 
Thank you for your time.

Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:
====
Peter Blaha 

submitted the following contribution:
====

> Thanks Ruben. As far as I can tell everything compiled fine. Maybe to
> avoid problems in the future maybe a page on the website could be set
> up, where known functioning compiler options for the various systems
> could be uploaded so that people could check directly for working
> settings, and or better setting than they've been using.

The default "ifc" options of siteconfig are pretty good. The only problem
comes with the names of the BLAS-libraries.

I strongly recommend using the mkl library. Using -lblas_lapw you run 50%
slower!!! Of course you have to know where the mkl is installed on your
computer. (Free download from Intels www.intel.com)
There are different versions of mkl and typical library names are
-lmkl_p4, -lmkl_p3 or -lmkl_ia32. Of course you can use the p4 library
ONLY on a Pentium IV, NOT on an Athlon.

Since Intel is upgrading its ifc and mkl nearly every month and cleverly
changes the names (and content) of the libraries frequently, it is difficult
to setup a unique solution, and at the moment it requires that the user
has some basic knowledge of "Programming".

> > I have compiled Wien2k in our AMD computer with ifc 7.1 and it works
> > fine.
> >
> > Use the system option "I" (ifc) from siteconfig not G (GENERIC).
> > I also use the following options (maybe they are not the best one):
> >
> > Compiler options: -FR -mp -w
> > Linker Flags: -L../SRC_lib -Vaxlib -static
> > Preprocessor flags '-DParallel
> > R_LIB (LAPACK+BLAS): -llapack_lapw -lblas_lapw -llapack_lapw
> > -lblas_lapw

Install the mkl for better performance!

P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-15671 FAX: +43-1-58801-15698
Email: blaha at theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/theochem/
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