[Wien] relinking the code, keeping compiled object files

[Peter Blaha]

Wien2k offers the default
> R_LIB (LAPACK+BLAS):     -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core

> I specified, based on the MKL link line tool, 
> https://www.intel.com/content/www/us/en/developer/tools/oneapi/onemkl-link-line-advisor.html 
> :
>
> $(MKLROOT)/lib/intel64/libmkl_blas95_lp64.a 
> $(MKLROOT)/lib/intel64/libmkl_lapack95_lp64.a -L$(MKLROOT)/lib/intel64 
> -lmkl_scalapack_lp64 -lmkl_intel_lp64 -lmkl_intel_thread -lmkl_core 
> -lmkl_blacs_intelmpi_lp64 -liomp5 -lpthread -lm -ldl
>
> I put there scalapack also, intel_mpi and all other stuff, to be on 
> the right side of the barricade. So you say the Wien2k installer finds 
> everythink rergarding MKL ? I may try later...
>
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siteconfig offers by default not only the R_LIB you mention above, but also

       Linker Flags:            $(FOPT) 
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5

Together, this complies with Intels link-advisor.

scalapack,blacks, ...  should only be in the RP-LIBS (not R_LIBS) and 
are also put in by default properly (with the exception that the default 
blacks lib will be for intelmpi and will not work with openmpi.

PS: The mpi-version is only really useful, if you also install/link with 
ELPA.


So as I said before: with ifort (oneAPI) and intelmpi everything should 
compile out of the box except:

FFTW-path

LIBXC-path

ELPA-path

The disadvantage is, the the usual "precompiled" Linux versions of FFTW 
or LIBXC are for gfortran and will not work together with ifort. Thus 
one has to download, compile and install these packages themself (see 
Gavin Abo's recent post)

----------------------------------------------------------

Basically the same is true for gfortran, there is not much to define in 
siteconfig. But most "default Linux installations" will not have 
installed all necessary packages and libraries and one must do it in 
extra presteps, either as root (then the libraries would be in their 
proper default places) or as user (then you have to specify in 
siteconfig where these libraries are (see again the recent post)).

  ---------------------------------------------------------

For these reasons we offer/recommend to check your Linux installation with

check_minimal_software_requirements.sh

before running siteconfig.


Best regards

Peter Blaha

> Best,
>
> Miro
>
>
>
>
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-- 
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
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