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<div dir="auto">So the .bashrc have two lines like..</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">source /.... OneAPI..... compiler/vars.sh intel64 #for ifort compiler</div>
<div dir="auto">source /.... OneAPI..... mpi/vars.sh Intel64 #for mpi variables</div>
<div dir="auto"><br>
</div>
<div dir="auto"><br>
</div>
<div dir="auto">Forgot text after # in above example when you edit .bashrc</div>
<div><br>
</div>
<div id="ms-outlook-mobile-signature" dir="auto">Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
Department of Physics/भौतिक विज्ञान विभाग<br>
Mohanlal Sukhadia University, Udaipur 313001<br>
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001<br>
Rajasthan, India | Mob. No. +91-8003180325<br>
राजस्थान, भारत | मो. न. +91-8003180325</div>
<hr style="display:inline-block;width:98%" tabindex="-1">
<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Dr. KISHOR KUMAR डॉ. किशोर कुमार <kksuthar@live.com><br>
<b>Sent:</b> Friday, March 11, 2022 8:21:45 AM<br>
<b>To:</b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Install Wien2k using oneAPI</font>
<div> </div>
</div>
<div>
<div dir="auto">If you do not want such warning message, you have to give source path for individual compiler, mpi, etc.</div>
<div dir="auto"><br>
</div>
<div dir="auto">To use wien code, you merely need ifort, mpiifort, and mpi. </div>
<div dir="auto">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. </div>
<div dir="auto"><br>
</div>
<div dir="auto">Hence you have to source line .bashrc </div>
<div dir="auto"><br>
</div>
<div dir="auto">Good luck. </div>
<div><br>
</div>
<div id="x_ms-outlook-mobile-signature" dir="auto">Dr. KISHOR KUMAR/डॉ. किशोर कुमार<br>
Department of Physics/भौतिक विज्ञान विभाग<br>
Mohanlal Sukhadia University, Udaipur 313001<br>
मोहनलाल सुखाड़िया विश्वविद्यालय, उदयपुर 313001<br>
Rajasthan, India | Mob. No. +91-8003180325<br>
राजस्थान, भारत | मो. न. +91-8003180325</div>
<hr tabindex="-1" style="display:inline-block; width:98%">
<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> Wien <wien-bounces@zeus.theochem.tuwien.ac.at> on behalf of Gavin Abo <gabo13279@gmail.com><br>
<b>Sent:</b> Wednesday, March 9, 2022 9:49:21 AM<br>
<b>To:</b> wien@zeus.theochem.tuwien.ac.at <wien@zeus.theochem.tuwien.ac.at><br>
<b>Subject:</b> Re: [Wien] Install Wien2k using oneAPI</font>
<div> </div>
</div>
<div>
<p>The block of informational messages that starts with "<font color="#0000ff">initializing oneAPI environment</font>" and ends with "<font color="#008000">oneAPI environment initialized</font>" is normal. However, the
<font color="#ff0000">WARNING</font> 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
<font color="#ff8000">setvars.sh more than one time </font>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.<br>
</p>
<p><br>
</p>
<p>Kind Regards,</p>
<p>Gavin</p>
<p>WIEN2k user<br>
</p>
<p><br>
</p>
<div class="x_x_moz-cite-prefix">On 3/8/2022 5:25 PM, delamora wrote:<br>
</div>
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Thank you Gavin,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Sorry for replying so late.<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I have Fedora,</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I put; source /opt/intel/oneapi/setvars.sh intel64<br>
</div>
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I still get many messages:</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
------------------------------</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
:: <font color="#0000ff">initializing oneAPI environment</font> ...
<div> -bash: BASH_VERSION = 5.1.8(1)-release</div>
<div> args: Using "$@" for setvars.sh arguments: intel64</div>
<div>:: advisor -- latest</div>
<div>:: ccl -- latest</div>
<div>:: clck -- latest</div>
<div>:: compiler -- latest</div>
<div>:: dal -- latest</div>
<div>:: debugger -- latest</div>
<div>:: dev-utilities -- latest</div>
<div>:: dnnl -- latest</div>
<div>:: dpcpp-ct -- latest</div>
<div>:: dpl -- latest</div>
<div>:: inspector -- latest</div>
<div>:: intelpython -- latest</div>
<div>:: ipp -- latest</div>
<div>:: ippcp -- latest</div>
<div>:: ipp -- latest</div>
<div>:: itac -- latest</div>
<div>:: mkl -- latest</div>
<div>:: mpi -- latest</div>
<div>:: tbb -- latest</div>
<div>:: vpl -- latest</div>
<div>:: vtune -- latest</div>
<div>:: <font color="#008000">oneAPI environment initialized</font> ::</div>
<div> </div>
<div> </div>
<div>:: <font color="#ff0000">WARNING</font>: <font color="#ff8000">setvars.sh has already been run</font>. Skipping re-execution.</div>
<div> To force a re-execution of setvars.sh, use the '--force' option.</div>
<div> Using '--force' can result in excessive use of your environment variables.</div>
<div> </div>
<div>usage: source setvars.sh [--force] [--config=file] [--help] [...]</div>
<div> --force Force setvars.sh to re-run, doing so may overload environment.</div>
<div> --config=file Customize env vars using a setvars.sh configuration file.</div>
<div> --help Display this help message and exit.</div>
<div> ... Additional args are passed to individual env/vars.sh scripts</div>
<div> and should follow this script's arguments.</div>
<div> </div>
<div> Some POSIX shells do not accept command-line options. In that case, you can pass</div>
<div> command-line options via the SETVARS_ARGS environment variable. For example:</div>
<div> </div>
<div> $ SETVARS_ARGS="ia32 --config=config.txt" ; export SETVARS_ARGS</div>
<div> $ . path/to/setvars.sh</div>
<div> </div>
<span> The SETVARS_ARGS environment variable is cleared on exiting setvars.sh.</span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<span>--------------------------</span></div>
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<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Is this ok?<br>
<span></span></div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
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<div id="x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> Wien
<a class="x_x_moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> en nombre de Gavin Abo <a class="x_x_moz-txt-link-rfc2396E" href="mailto:gabo13279@gmail.com">
<gabo13279@gmail.com></a><br>
<b>Enviado:</b> miércoles, 23 de febrero de 2022 01:03 a. m.<br>
<b>Para:</b> <a class="x_x_moz-txt-link-abbreviated" href="mailto:wien@zeus.theochem.tuwien.ac.at">
wien@zeus.theochem.tuwien.ac.at</a> <a class="x_x_moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at">
<wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Asunto:</b> Re: [Wien] Install Wien2k using oneAPI</font>
<div> </div>
</div>
<div>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">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:<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">sudo apt install intel-hpckit</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">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.</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">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:<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">source /opt/intel/oneapi/setvars.sh intel64</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">[1]
<a class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="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">
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</a></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">[2]
<a class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="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">
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</a><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">[3]
<a class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="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">
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</a><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">[4]
<a class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="https://estuarine.jp/2021/03/install-oneapi/?lang=en">
https://estuarine.jp/2021/03/install-oneapi/?lang=en</a></p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Kind Regards,</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Gavin</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">WIEN2k user<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">On 2/22/2022 12:29 PM, delamora wrote:<br>
</p>
<blockquote type="cite">
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I installed the intel oneAPI <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
I have in /etc/bashrc;<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
source /opt/intel/compilers_and_libraries_2019.0.117/linux/bin/compilervars.sh -arch intel64 -platform linux</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Now I need the oneAPI source <br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Saludos</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
Pablo<br>
</div>
<div style="font-family:Calibri,Arial,Helvetica,sans-serif; font-size:12pt; color:rgb(0,0,0)">
<br>
</div>
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<div id="x_x_x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>De:</b> Wien
<a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">
<wien-bounces@zeus.theochem.tuwien.ac.at></a> en nombre de Peter Blaha <a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:pblaha@theochem.tuwien.ac.at">
<pblaha@theochem.tuwien.ac.at></a><br>
<b>Enviado:</b> jueves, 11 de marzo de 2021 09:59 a. m.<br>
<b>Para:</b> <a class="x_x_x_moz-txt-link-abbreviated x_x_moz-txt-link-freetext" href="mailto:wien@zeus.theochem.tuwien.ac.at">
wien@zeus.theochem.tuwien.ac.at</a> <a class="x_x_x_moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at">
<wien@zeus.theochem.tuwien.ac.at></a><br>
<b>Asunto:</b> Re: [Wien] Install Wien2k using oneAPI</font>
<div> </div>
</div>
<div>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">I just installed oneAPI today (it is free !!!). You need the Base and the HPC (high performance computing) toolkit.</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">It was trivial to install, but the setting of the environment is slightly different.</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px">Once installed, WIEN2k compiles with the standard option (ifort+mkl) without any changes.<br>
</p>
<p style="margin-top:0px; margin-bottom:0px; margin-top:0px; margin-bottom:0px"><br>
</p>
<div class="x_x_x_x_moz-cite-prefix">Am 11.03.2021 um 16:52 schrieb Laurence Marks:<br>
</div>
<blockquote type="cite">
<div dir="ltr">
<div class="x_x_x_x_gmail_default" style="font-family:verdana,sans-serif; color:#000000">
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.</div>
</div>
<br>
<div class="x_x_x_x_gmail_quote">
<div dir="ltr" class="x_x_x_x_gmail_attr">On Wed, Mar 10, 2021 at 12:38 AM Riyajul Islam <<a href="mailto:riyajul80@gmail.com" class="x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext">riyajul80@gmail.com</a>> wrote:<br>
</div>
<blockquote class="x_x_x_x_gmail_quote" style="margin:0px
0px 0px 0.8ex; border-left:1px solid rgb(204,204,204); padding-left:1ex">
<div dir="ltr">Dear Wien2k users,<br>
<div>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?</div>
<div><br>
</div>
<div>Kind regards</div>
-- <br>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr"><font color="#444444">Riyajul Islam</font>
<div><font color="#444444">National Institute of Technology Nagaland</font></div>
<br>
</div>
</div>
</div>
</div>
</blockquote>
</div>
-- <br>
<div dir="ltr" class="x_x_x_x_gmail_signature">
<div dir="ltr">Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
<a href="http://www.numis.northwestern.edu/" target="_blank">www.numis.northwestern.edu</a>
<div>"Research is to see what everybody else has seen, and to think what nobody else has thought" Albert <span style="font-family:Arial,Helvetica,sans-serif; font-size:12.8px">Szent-</span><span style="font-family:Arial,Helvetica,sans-serif; font-size:small; color:rgb(34,34,34)">Györgyi</span></div>
</div>
</div>
<br>
<fieldset class="x_x_x_x_mimeAttachmentHeader"></fieldset> </blockquote>
<pre class="x_x_x_x_moz-signature" cols="72">--
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Peter Blaha, Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email: <a class="x_x_x_x_moz-txt-link-abbreviated x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="mailto:peter.blaha@tuwien.ac.at">peter.blaha@tuwien.ac.at</a>
WWW: <a class="x_x_x_x_moz-txt-link-freetext x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="http://www.imc.tuwien.ac.at">http://www.imc.tuwien.ac.at</a> WIEN2k: <a class="x_x_x_x_moz-txt-link-freetext x_x_x_moz-txt-link-freetext x_x_moz-txt-link-freetext" href="http://www.wien2k.at">http://www.wien2k.at</a>
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