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<p>Whether installing on a local machine or a HPC system, the
general installation instructions from section "11.2 Installation
of WIEN2k" of the WIEN2k 21.1 usersguide [1] should be the same,
which are:</p>
<p>1) Place WIEN2k_21.1.tar in a folder in your home directory
(e.g., /home/username/WIEN2k/WIEN2k_21.1.tar) </p>
<p>2) Uncompress it and expand all files using:</p>
<p>tar -xvf WIEN2k_21.1.tar<br>
gunzip *.gz<br>
chmod +x ./expand_lapw<br>
./expand_lapw<br>
</p>
<p>3) Specify your site configuration and compile WIEN2k using:<br>
</p>
<p>./siteconfig_lapw</p>
<p>4) Setup your WIEN2k user environment using:<br>
</p>
<p>./userconfig_lapw <br>
</p>
<p>5) (Optional) Install and configure w2web (sometimes not usable
on a HPC) to complete the WIEN2k installation using:<br>
</p>
<p>w2web<br>
</p>
<p>Before running siteconfig_lapw, you either have to choose
yourself which GNU or Intel toolchain you are going to use or you
could try asking your ServiceDesk [2] which toolchain has been
giving them the best computing performance on their cluster. For
a toolchain, it looks like you have foss, gompi, iimpi, or intel
to choose from [3]. The one you have selected to use would need
loaded as a module [4].<br>
</p>
<p>If you encounter issues with the installation, on the Snellius
HPC webpage at [4] some of the ServiceDesk support I see that
looks applicable to WIEN2k are:</p>
<p><b>Help with installing software in a user's home folder</b><br>
</p>
<p>In particular, <b>we can help resolving the site-specific issues</b>,
such as:</p>
<p>Installing software without sudo rights, or in a custom prefix.<br>
Linking software against libraries already present on the system.<br>
Advising on the best optimization flags to use when building
software.<br>
Advising on which system libraries to link against for the best
performance.<br>
</p>
<p>The structure generator (StructGen) is one the most useful
features for w2web. There are different ways to configure and use
w2web when using a HPC.</p>
<p>a) One way is that during step 5 above, enter an ip address and
port that makes w2web accessible from the Internet. The ip
address and port to do that you would have to get from your
ServiceDesk. However, some HPC systems might not allow that for
cybersecurity reasons. <br>
</p>
<p>If you are not able to use w2web (StructGen), there are command
line alternatives that can be used. For example, see section
"9.23 Tmaker" in the usersguide [1].<br>
</p>
<p>b) If the HPC has GUI environment (e.g., gnome, KDE, etc.),
during step 5 you can set the ip address to localhost [6] and then
you would need to connect to the HPC using a VPN. If that is
available, you have to ask the ServiceDesk on how to connect to
the GUI and VPN. However, some HPC may not have a GUI environment
so that the computer resources are not used for that and can be
devoted to computing.<br>
</p>
<p>c) Another way is the following, install WIEN2k/w2web on a local
machine too. Then, use StructGen on the local machine to create
your case.struct file. Then, transfer the case.struct file to the
HPC. A file transfer program such as WinSCP [7] is needed to do
that as described with further detail at [8]. Then, you can do
the initialization (init_lapw) and running of the calculation
(run[sp]_lapw) on the HPC.<br>
</p>
<p>To access the HPC from your local machine, the webpage at [8] is
showing that you would need to use ssh.</p>
<p>When you make your sbatch script [9] for the running the WIEN2k
calculation on the HPC, the SLURM example at [10] as well as
[11,12] should be good guides for that.<br>
</p>
[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2] <a class="moz-txt-link-freetext" href="https://userinfo.surfsara.nl/contact">https://userinfo.surfsara.nl/contact</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+on+Snellius+and+Lisa">https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+on+Snellius+and+Lisa</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Loading+modules">https://servicedesk.surfsara.nl/wiki/display/WIKI/Loading+modules</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+policy+Snellius+and+Lisa">https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+policy+Snellius+and+Lisa</a><br>
[6] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/Localhost">https://en.wikipedia.org/wiki/Localhost</a><br>
[7] <a class="moz-txt-link-freetext" href="https://en.wikipedia.org/wiki/WinSCP">https://en.wikipedia.org/wiki/WinSCP</a><br>
[8]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/pages/viewpage.action?pageId=30660216">https://servicedesk.surfsara.nl/wiki/pages/viewpage.action?pageId=30660216</a><br>
[9]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Interacting+with+the+job+queue">https://servicedesk.surfsara.nl/wiki/display/WIKI/Interacting+with+the+job+queue</a><br>
[10] <a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html">http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html</a><br>
[11]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Writing+a+job+script">https://servicedesk.surfsara.nl/wiki/display/WIKI/Writing+a+job+script</a><br>
[12]
<a class="moz-txt-link-freetext" href="https://servicedesk.surfsara.nl/wiki/display/WIKI/Example+job+scripts">https://servicedesk.surfsara.nl/wiki/display/WIKI/Example+job+scripts</a><br>
<br>
Hope that helps and good luck,<br>
Gavin<br>
WIEN2k user<br>
<br>
<div class="moz-cite-prefix">On 2/5/2022 4:50 AM, Tenzin, K. wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAGqRZbQkW86bb7_2HvMMZ6CvgSv_xWNVd8bYfoRqzYwb05U2PQ@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Hello Wien2k
<div><br>
</div>
<div>I am Karma Tenzin, PhD student (first year) in condensed
matter physics at University of Groningen. </div>
<div> I am trying to install wien2k_21 on the HPC system,
Snellius, which is a Dutch high computing cluster system. I
have read several discussions on how to install wien2k on
local machines but I have not got a clear idea on
installations on HPC systems. I will be grateful if you can
give me a brief overview of the installation process on the
HPC system and how to access it from the local machine. </div>
<div>I have the wien2k_21 .tar file by the way.</div>
<div><br>
</div>
<div>Thank you so much</div>
<div>Karma Tenzin</div>
<div>Theory of Condensed Matter Physics, University of Groningen</div>
<div>Netherlands</div>
</div>
</blockquote>
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