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

[Gavin Abo]

Not sure if it helps or not:

I saw that you said you used setvars.sh.  I might have missed it, but 
did you also say you used "setvars.h intel64" like what is shown on page 
3 in:

https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_OneAPI(ifort).pdf

I think the default gfortran settings may have worked with old version 
of that compiler, but I believe I had to adjust them to work with more 
recent compilers.  Perhaps the same setting I used in Ubuntu will also 
work in RHEL.  See:

https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k23.2_Ubuntu22.04_Install_with_gfortran.pdf

With RHEL, I suspect the main different might be having to install 
operating system packages with yum instead of the apt that Ubuntu uses.

Kind Regards,

Gavin
WIEN2k user

On 6/2/2023 5:43 PM, Brandon Gunn via Wien wrote:
> Hi Laurence,
>
> Thank you for your response, the gfortran route sounds promising. When 
> I run ./siteconfig_lapw, I do select the LG gfortran+gcc+OpenBlas 
> option and, on the following prompts, I do set the compilers to 
> gfortran and gcc, which led to the errors I posted. Do I need to 
> manually change to gfortran via a text editor and, if so, do I need to 
> modify siteconfig or siteconfig_lapw?
>
> Thank you,
> Brandon
>
> On Fri, Jun 2, 2023 at 1:51 PM Laurence Marks 
> <laurence.marks at gmail.com> wrote:
>
>     Your last problem is easy: you need to change in site_config to
>     use gfortran, as all the compiler options are different.
>
>     It is hard to know exactly what the earlier issues are, beyond
>     that your PATH variable is being messed up. All I wonder is
>     whether $MKLPATH, $MKLROOT etc were properly sourced/set before
>     you run site_config, they probably were not. For certain this is
>     not a Wien2k problem, it is something in your OS/configuration, sorry.
>
>     On Fri, Jun 2, 2023 at 3:25 PM Brandon Gunn via Wien
>     <wien at zeus.theochem.tuwien.ac.at> wrote:
>
>         Also, if I try to install using gfortran + gcc, it gives
>         errors like this when compiling:
>
>         rm  -f *.o *.list *.prj ../libblas_lapw.a
>         gfortran -c  -O -FR -mp1 -w -prec_div -pc80 -pad -ip
>         -DINTEL_VML -traceback -assume buffered_io -I/include blas_lapw1.f
>         gfortran: error: unrecognized command-line option ‘-assume’
>         make: *** [Makefile:86: ../libblas_lapw.a(blas_lapw1.o)] Error 1
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>     -- 
>     Professor Laurence Marks (Laurie)
>     Department of Materials Science and Engineering
>     Northwestern University
>     www.numis.northwestern.edu
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>     "Research is to see what everybody else has seen, and to think
>     what nobody else has thought", Albert Szent-Györgyi
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