[Wien] install WIEN2k_21.1 on Ubuntu 21.04

[David Sanchez]

You need both, MKL is part of "Intel® oneAPI Base Toolkit".

Le 12/10/2021 à 13:24, Victor Zenou a écrit :
> Thanks
> Does Intel® oneAPI HPC Toolkit include mkl?
> or I need both?
> 
> 
> ‫בתאריך יום ג׳, 12 באוק׳ 2021 ב-14:20 מאת ‪David Sanchez‬‏
> <‪david.sanchez at irsamc.ups-tlse.fr‬‏>:‬
>>
>> Hello Victor,
>>
>> mkl is part of "Intel® oneAPI Base Toolkit", but fortran is part of
>> "Intel® oneAPI HPC Toolkit"
>>
>> Regards,
>>
>> Le 12/10/2021 à 13:12, Victor Zenou a écrit :
>>> Dear all
>>>
>>> I’m trying to install WIEN2k_21.1 on Ubuntu 21.04.
>>>
>>> I updated and installed few system packages:
>>>
>>> sudo apt update
>>>
>>> sudo apt install build-essential gcc-multilib rpm default-jre-headless
>>> python tcsh gnuplot
>>>
>>> sudo apt install autoconf libtool ghostscript octave
>>>
>>>
>>> I downloaded and installed “Intel® oneAPI Base Toolkit” which suppose
>>> to have ifort complier and mkl. I also add a line to bashrc:
>>>
>>> source /opt/intel/oneapi/setvars.sh
>>>
>>>
>>>
>>> The command “ifort -v”, gives “Command 'ifort' not found,...”
>>>
>>>
>>> ./siteconfig_lapw give the following message:
>>>
>>> It seems you do not have the intel fortran compiler in your path.
>>>
>>>
>>> So it seems that my intel compiler either dio not exist or not in the path.
>>>
>>> How can I check that/
>>>
>>>
>>> Any suggestions on how to proceed?
>>>
>>>
>>> Best regards, victor Zenou
>>> _______________________________________________
>>> Wien mailing list
>>> Wien at zeus.theochem.tuwien.ac.at
>>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>>>
>>
>>
>> --
>> David Sanchez
>> UNIVERSITÉ TOULOUSE III - Paul Sabatier
>> Faculté des Sciences et d'Ingénierie
>> Laboratoire de Chimie et Physique Quantique (LCPQ)
>> Bâtiment 3R1 b4 - 2e étage - Bureau 225
>> 118 route de Narbonne
>> 31062 Toulouse cedex 09
>> Tél : +33.5.61.55.63.97 (privilégier le mail)
>> Web : https://www.lcpq.ups-tlse.fr/
>> _______________________________________________
>> Wien mailing list
>> Wien at zeus.theochem.tuwien.ac.at
>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> 


-- 
David Sanchez
UNIVERSITÉ TOULOUSE III - Paul Sabatier
Faculté des Sciences et d'Ingénierie
Laboratoire de Chimie et Physique Quantique (LCPQ)
Bâtiment 3R1 b4 - 2e étage - Bureau 225
118 route de Narbonne
31062 Toulouse cedex 09
Tél : +33.5.61.55.63.97 (privilégier le mail)
Web : https://www.lcpq.ups-tlse.fr/