[Wien] Install Wien2k using oneAPI

[delamora]

Thank you Gavin,
Sorry for replying so late.

I have Fedora,
I put; source /opt/intel/oneapi/setvars.sh intel64
I still get many messages:
------------------------------
:: initializing oneAPI environment ...
   -bash: BASH_VERSION = 5.1.8(1)-release
   args: Using "$@" for setvars.sh arguments: intel64
:: advisor -- latest
:: ccl -- latest
:: clck -- latest
:: compiler -- latest
:: dal -- latest
:: debugger -- latest
:: dev-utilities -- latest
:: dnnl -- latest
:: dpcpp-ct -- latest
:: dpl -- latest
:: inspector -- latest
:: intelpython -- latest
:: ipp -- latest
:: ippcp -- latest
:: ipp -- latest
:: itac -- latest
:: mkl -- latest
:: mpi -- latest
:: tbb -- latest
:: vpl -- latest
:: vtune -- latest
:: oneAPI environment initialized ::


:: WARNING: setvars.sh has already been run. Skipping re-execution.
   To force a re-execution of setvars.sh, use the '--force' option.
   Using '--force' can result in excessive use of your environment variables.

usage: source setvars.sh [--force] [--config=file] [--help] [...]
  --force        Force setvars.sh to re-run, doing so may overload environment.
  --config=file  Customize env vars using a setvars.sh configuration file.
  --help         Display this help message and exit.
  ...            Additional args are passed to individual env/vars.sh scripts
                 and should follow this script's arguments.

  Some POSIX shells do not accept command-line options. In that case, you can pass
  command-line options via the SETVARS_ARGS environment variable. For example:

  $ SETVARS_ARGS="ia32 --config=config.txt" ; export SETVARS_ARGS
  $ . path/to/setvars.sh

  The SETVARS_ARGS environment variable is cleared on exiting setvars.sh.
--------------------------

Is this ok?

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gabo13279 at gmail.com>
Enviado: miércoles, 23 de febrero de 2022 01:03 a. m.
Para: wien at zeus.theochem.tuwien.ac.at <wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Install Wien2k using oneAPI


I believe it might have been the webpage at [1] that I followed to install oneAPI within Ubuntu, which had me run a single terminal command to install it:


sudo apt install intel-hpckit


I think I came across that webpage on the website at [2] having links to installation of oneAPI also for other Package Managers used by other Linux distributions such as Fedora, CentOS, etc.


For the source line in .bashrc, I think it was webpages [3,4] that I followed to put oneAPI (such as the ifort compiler) in the operating system environment which had me use:


source /opt/intel/oneapi/setvars.sh intel64


[1] https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers/apt.html#apt

[2] https://www.intel.com/content/www/us/en/develop/documentation/installation-guide-for-intel-oneapi-toolkits-linux/top/installation/install-using-package-managers.html#install-using-package-managers

[3] https://www.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top/compiler-setup/using-the-command-line/specifying-the-location-of-compiler-components.html

[4] https://estuarine.jp/2021/03/install-oneapi/?lang=en


Kind Regards,

Gavin

WIEN2k user


On 2/22/2022 12:29 PM, delamora wrote:

I installed the intel oneAPI
I have in /etc/bashrc;
source /opt/intel/compilers_and_libraries_2019.0.117/linux/bin/compilervars.sh -arch intel64 -platform linux
Now I need the oneAPI source

Saludos

Pablo

________________________________
De: Wien <wien-bounces at zeus.theochem.tuwien.ac.at><mailto:wien-bounces at zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pblaha at theochem.tuwien.ac.at><mailto:pblaha at theochem.tuwien.ac.at>
Enviado: jueves, 11 de marzo de 2021 09:59 a. m.
Para: wien at zeus.theochem.tuwien.ac.at<mailto:wien at zeus.theochem.tuwien.ac.at> <wien at zeus.theochem.tuwien.ac.at><mailto:wien at zeus.theochem.tuwien.ac.at>
Asunto: Re: [Wien] Install Wien2k using oneAPI


I just installed oneAPI today  (it is free !!!). You need the Base and the HPC (high performance computing) toolkit.

It was trivial to install, but the setting of the environment is slightly different.


Once installed, WIEN2k compiles with the standard option (ifort+mkl) without any changes.


Am 11.03.2021 um 16:52 schrieb Laurence Marks:
Since nobody has responded, I will. I have oneAPI running without any issue for some months. Of course sometimes the installation is tricky. I suggest going ahead, then coming back to the list if there are any problems.

On Wed, Mar 10, 2021 at 12:38 AM Riyajul Islam <riyajul80 at gmail.com<mailto:riyajul80 at gmail.com>> wrote:
Dear Wien2k users,
I have used Intel parallel studio for intel fortran compiler to install Wien2k 19.2 but the license has expired. As they have recently transitioned from Intel Parallel Studio XE to Intel oneAPI, so is there any way that I can install Wien2k using Intel oneAPI?

Kind regards
--
Riyajul Islam
National Institute of Technology Nagaland

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



--
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Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: peter.blaha at tuwien.ac.at<mailto:peter.blaha at tuwien.ac.at>
WWW:   http://www.imc.tuwien.ac.at      WIEN2k: http://www.wien2k.at
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