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