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

[Jan Doumont]

Dear Brandon,

You probably need to 'source' the setvars.sh script of oneAPI: 
https://www.intel.com/content/www/us/en/docs/oneapi/programming-guide/2023-0/use-the-setvars-script-with-linux-or-macos.html

BW
Jan Doumont

On 02/06/2023 22:07, Brandon Gunn via Wien wrote:
> 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
>
>
>
>
>
>
>
>
>
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