[Wien] Installing Wien2k_21 on Snellius, Dutch HPC

[Gavin Abo]

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:

1) Place WIEN2k_21.1.tar in a folder in your home directory (e.g., 
/home/username/WIEN2k/WIEN2k_21.1.tar)

2) Uncompress it and expand all files using:

tar -xvf WIEN2k_21.1.tar
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw

3) Specify your site configuration and compile WIEN2k using:

./siteconfig_lapw

4) Setup your WIEN2k user environment using:

./userconfig_lapw

5) (Optional) Install and configure w2web (sometimes not usable on a 
HPC) to complete the WIEN2k installation using:

w2web

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].

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:

*Help with installing software in a user's home folder*

In particular, *we can help resolving the site-specific issues*, such as:

Installing software without sudo rights, or in a custom prefix.
Linking software against libraries already present on the system.
Advising on the best optimization flags to use when building software.
Advising on which system libraries to link against for the best performance.

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.

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.

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].

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.

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.

To access the HPC from your local machine, the webpage at [8] is showing 
that you would need to use ssh.

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.

[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2] https://userinfo.surfsara.nl/contact
[3] 
https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+on+Snellius+and+Lisa
[4] https://servicedesk.surfsara.nl/wiki/display/WIKI/Loading+modules
[5] 
https://servicedesk.surfsara.nl/wiki/display/WIKI/Software+policy+Snellius+and+Lisa
[6] https://en.wikipedia.org/wiki/Localhost
[7] https://en.wikipedia.org/wiki/WinSCP
[8] 
https://servicedesk.surfsara.nl/wiki/pages/viewpage.action?pageId=30660216
[9] 
https://servicedesk.surfsara.nl/wiki/display/WIKI/Interacting+with+the+job+queue
[10] http://susi.theochem.tuwien.ac.at/reg_user/faq/pbs.html
[11] https://servicedesk.surfsara.nl/wiki/display/WIKI/Writing+a+job+script
[12] https://servicedesk.surfsara.nl/wiki/display/WIKI/Example+job+scripts

Hope that helps and good luck,
Gavin
WIEN2k user

On 2/5/2022 4:50 AM, Tenzin, K. wrote:
> Hello Wien2k
>
> I am Karma Tenzin, PhD student (first year) in condensed matter 
> physics at University of Groningen.
>  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.
> I have the wien2k_21 .tar file by the way.
>
> Thank you so much
> Karma Tenzin
> Theory of Condensed Matter Physics, University of Groningen
> Netherlands
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