[Wien] Error in Installation of Wien2k

[Gavin Abo]

$ ifx –o hello hello.f90 => Looks like the issue here is a typo in 
Intel's documentation where you copied and pasted from it an en dash (–) 
instead of a dash (-).
ifx: error #10236: File not found: '–o'

make: ifort: No such file or directory => In siteconfig, you probably 
specified "Your compiler: ifort".

If using ifx, you need to specify:

***********************************************************************
    *                          Specify compilers *
***********************************************************************
      Recommended setting for f90 compiler: ifort
      Current selection (for current default just press ENTER): ifx

      Your compiler: ifx

There is a "WIEN2k24.1_Ubuntu22.04_Install_with_OneAPI(ifx).pdf" file 
that might help you compile with ifx using -O0:

https://github.com/gsabo/WIEN2k-Docs

The recent discussions have been about compiling ifx with higher 
optimization (-O):

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg23567.html

If you want to compile with gfortran instead, there is also a 
"WIEN2k24.1_Ubuntu24.04.1_Install_with_gfortran.pdf" file at:

https://github.com/gsabo/WIEN2k-Docs

To follow the steps in those PDF, you might have to remove the WIEN2k 
install folder and start over with the tar file.  Alternatively, you 
could try removing the WIEN2k_INSTALLDATE file before running siteconfig:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18104.html

The problem with ifort for users that don't have the older OneAPI 
installed or if it gets removed in an update is Intel removed the free 
public download link in the summer of 2024 to the last OneAPI version 
2024.2.0 that contained it.  That older version should still be 
obtainable by those who bought Intel's Priority Support by logging into 
the Intel Registration Center according to the webpage:

https://community.intel.com/t5/Blogs/Tech-Innovation/Tools/A-Historic-Moment-for-The-Intel-Fortran-Compiler-Classic-ifort/post/1614625

There is a thread of Intel posts about the slow program execution times 
when compiled with ifort compared to ifx at:

https://community.intel.com/t5/Intel-Fortran-Compiler/Last-build-for-ifort-and-plans-for-removing-ifort-from-packages/m-p/1615558

One of the developers on the Intel software team says in one post they 
are working on the performance issues and states about it:

/And as a software developer, you know that not all issues are created 
equal: some can be fixed over a cup of coffee, others take months or 
years and major refactoring.
/

Hope that helps,

Gavin
WIEN2k user

On 12/27/2024 11:09 AM, Peter Blaha wrote:
> Obviously, you are NOT reading the messages the various programs/mails 
> tell you.
>
> Did you follow the recent discussions about   ifort   and ifx  in the 
> mailing list ???
> Most likely at the moment an unexperienced user CANNOT use the latest 
> OneAPI versions.
>
> In your siteconfig you still use   ifort   as compiler name and got 
> the following message:
>
> make: ifort: No such file or directory
>
> What do you think could be the reason for this message:
>
> It simply means, the program   ifort   does NOT exist on your computer 
> (in your path). Why is this ? If you have read the many mails on the 
> mailing list you should know that   ifort  does not exist anymore in 
> recent OneAPI versions and has been replaced by ifx.
> However, at the moment it is not clear if IWEN2k can be compiled by   
> ifx.
>
> I recommend to use     gfortran  and openblas   at the moment.
>
> There were recent posts on the mailing list with detailed instructions 
> for gfortran+openblas on some Linux systems.
>
> Regards
>
> PS: You also did not realize that your mail did not go through, since 
> there is a size limit and you have to remove long "old" mails in the 
> reply.
> ---------------------------------------------------------
>     From: 9015neetu at gmail.com
>     Subject: Re: [Wien] Error in Installation of Wien2k
>
> Dears,
>
> I managed to remove the warning from the terminal, the issue was that 
> there was a duplicate entry of source /opt/intel/oneapi/setvars.sh in 
> the .bashrc file.
>
> But hello world program is not running, with below error:
>
>
> $ ifx –o hello hello.f90
> ifx: error #10236: File not found: '–o'
> ifx: error #10236: File not found: 'hello'
>
> Moreover, also facing the warning and errors at the end while doing 
> compilation of Wien2k via ./siteconfig_lapw :
>
> ifort -c  -O -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML 
> -traceback -assume buffered_io -I/opt/intel/oneapi/mkl/2025.0/include 
> blas_lapw1.f
> make: ifort: No such file or directory
>
> ....
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20241227/26f8c32b/attachment.htm>