[Wien] Issues with ifort and MKL while installing on Red Hat

Brandon Gunn bgunn at ucsd.edu
Fri Jun 2 22:07:02 CEST 2023


Background information:

I recently migrated from an Ubuntu system to a Red Hat 9 (Almalinux 9,
technically) system and am attempting to install the 2023 version of Wien2k.

I have installed the OneAPI Base toolkit with ifort + MKL and have added a
line to bashrc to source setvars.sh. From the terminal, I can call ifort
without problems.

When I run check_minimal_software_requirements.sh, it properly identifies
the paths for ifort and MKL. It only complains about not finding FFTW3, but
these libraries are discovered without issue when running siteconfig_lapw.

The problems:

When I run siteconfig_lapw, it immediately states that "It seems you do not
have the intel fortran compiler in your path", even though it is identified
by check_minimal_software_requirements.sh.

Upon continuing, on the "Specify compiler and linker options" page, it says:

You have the following mkl libraries in /lib/not :
find: '/lib/not': No such file or directory
MKL_TARGET_ARCH was set to not
The default options shown on the next screen should be ok

What is happening here? It seems to be converting the "not found" error
into a path or something. Clearly "not" is not a valid entry for
MLK_TARGET_ARCH.

Upon continuing, it automatically discovers the LIBXC and FFTW directories.
(Side question: do I want libfftw3.so, libfftw3_omp.so, or libfftw3.a?)

Upon continuing, I configure for a single computer and decline configuring
parallel execution. When trying to compile, I get many errors of the form:

make: ifort: No such file or directory

How do I fix this? Do I have to modify the Compiler options or Linker
flags? In the FAQ, there is a page specific to RHEL 9 (
http://www.wien2k.at/reg_user/faq/redhat90.html) but it is over 20 years
old -- do I still need to apply these modifications to my Intel
installation?

Thank you
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230602/bc18b3e1/attachment.htm>


More information about the Wien mailing list