So the .bashrc have two lines like..
source /.... OneAPI..... compiler/vars.sh intel64 #for ifort compiler source /.... OneAPI..... mpi/vars.sh Intel64 #for mpi variables Forgot text after # in above example when you edit .bashrc Dr. KISHOR KUMAR/डॉ. किशोर कुमार Department of Physics/भौतिक विज्ञान विभाग Mohanlal Sukhadia University, Udaipur 313001 मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001 Rajasthan, India | Mob. No. +91-8003180325 राजस्थान, भारत | मो. न. +91-8003180325 ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Dr. KISHOR KUMAR डॉ. किशोर कुमार <kksut...@live.com> Sent: Friday, March 11, 2022 8:21:45 AM To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Install Wien2k using oneAPI If you do not want such warning message, you have to give source path for individual compiler, mpi, etc. To use wien code, you merely need ifort, mpiifort, and mpi. Just edit your bash file for individual vars.sh and you can find it in oneAPI folder then sub directory like "mpi" and "compiler" then "env" folder. Hence you have to source line .bashrc Good luck. Dr. KISHOR KUMAR/डॉ. किशोर कुमार Department of Physics/भौतिक विज्ञान विभाग Mohanlal Sukhadia University, Udaipur 313001 मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001 Rajasthan, India | Mob. No. +91-8003180325 राजस्थान, भारत | मो. न. +91-8003180325 ________________________________ From: Wien <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gabo13...@gmail.com> Sent: Wednesday, March 9, 2022 9:49:21 AM To: wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at> Subject: Re: [Wien] Install Wien2k using oneAPI The block of informational messages that starts with "initializing oneAPI environment" and ends with "oneAPI environment initialized" is normal. However, the WARNING message after that is not normal. Although, it is just a warning such that oneAPI will likely still work fine. However, just as the warning says it is detecting that you are running setvars.sh more than one time in your .bashrc (or .cshrc). Thus, if you edit .bashrc to have only the one source line with the setvars.sh then the warning should disappear. Kind Regards, Gavin WIEN2k user On 3/8/2022 5:25 PM, delamora wrote: 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-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Gavin Abo <gabo13...@gmail.com><mailto:gabo13...@gmail.com> Enviado: miércoles, 23 de febrero de 2022 01:03 a. m. Para: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> <wien@zeus.theochem.tuwien.ac.at><mailto:wien@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-boun...@zeus.theochem.tuwien.ac.at><mailto:wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Peter Blaha <pbl...@theochem.tuwien.ac.at><mailto:pbl...@theochem.tuwien.ac.at> Enviado: jueves, 11 de marzo de 2021 09:59 a. m. Para: wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at> <wien@zeus.theochem.tuwien.ac.at><mailto:wien@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 <riyaju...@gmail.com<mailto:riyaju...@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 -- ----------------------------------------------------------------------- Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-158801165300 Email: peter.bl...@tuwien.ac.at<mailto:peter.bl...@tuwien.ac.at> WWW: http://www.imc.tuwien.ac.at WIEN2k: http://www.wien2k.at -------------------------------------------------------------------------
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