[Wien] Installing Wien2k_21.1 on Ubuntu 22.04 LTS

[Laurence Marks]

Dear Viktor,

It is hard to give much guidance, since I had no problems. The key things
to check, I suspect, are:

1. Ensure that you have "source XXX.sh" in your .bashrc (change for can of
course). For instance I have

#New API
source /opt/intel/oneapi/setvars.sh intel64 --force > /dev/null
source /opt/intel/oneapi/compiler/2021.1.1/env/vars.sh intel64
export LD_LIBRARY_PATH

# This should work always
export MKLPATH=$MKLROOT/lib/intel64
export MKLINC=$MKLROOT/include

2. Ensure all the other libraries, i.e. elpa, fftw3, libxc are compiled
with ifort/icc. You can get away with using gcc, but it may complicate
things.

3. Ensure that you are using "-mkl" in your compilation options. I think
this is in the default, but it may not be. If you have this then Intel
works out the library paths for you.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Sun, Jul 24, 2022, 6:05 AM Victor Zenou <zanov at post.bgu.ac.il> wrote:

> Dear Wien2k users,
>
> I want to install Wien2k_21.1 on Ubuntu 22.04 LTS equipped with Intel I7
> processors.
>
> As Intel ifort compiler is no longer standalone and also Intel® Parallel
> Studio XE is no longer available as a stand-alone product, one can use
> Intel oneAPI 2022 or Intel oneAPI 2021 instead.
>
> Also Intel mkl library could be found under "Intel® oneAPI MKL".
>
> Few months ago I had to struggle with these different Intel's
> names/versions, etc. I kept getting error messages.
>
> Now that I got a new computer I'd like to ask if someone recently
> installed Wien2k_21.1 on Ubuntu 22.04 LTS and can give me some directions?
>
> Yes, I looked at Wien2k's FAQ, Wien2k mailing-list archive and Intel
> websites.
>
> Also I'm not sure what I must have to do in order to have a fully
> efficient functioning computer, as we all know that even if you got the
> best machine money can buy, and for most of us this is not true, one needs
> to "prepare" it properly.
>
> Best regards, Victor Zenou
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