[Wien] Installing Wien2k_21.1 on Ubuntu 22.04 LTS

[Gavin Abo]

I just installed oneAPI in Ubuntu 22.04 LTS.  As it turns out, the "sudo 
apt install intel-basekit" at [1] I did not have to use as the 
intel-basekit was automatically installed as a dependency of "sudo apt 
install intel-hpckit".  I did, however, have to setup the oneAPI 
repository in Ubuntu first by copying and pasting the commands from the 
Intel webpage [2].  A copy and paste of what was in my bash terminal 
while performing the oneAPI install is below (with some of the unneeded 
parts cut out to shorten it).  Below, you should see that ifort, icc, 
and mpiifort version 2021.6.0 are what currently get installed.

username at computername:~$ ifort -v
Command 'ifort' not found, did you mean:
   command 'fort' from deb fort-validator (1.5.3-1build1)
   command 'isort' from deb isort (5.6.4-1)
Try: sudo apt install <deb name>
username at computername:~$ wget -O- 
https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB 
\
| gpg --dearmor | sudo tee 
/usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
...
username at computername:~$ echo "deb 
[signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] 
https://apt.repos.intel.com/oneapi all main" | sudo tee 
/etc/apt/sources.list.d/oneAPI.list
...
username at computername:~$ sudo apt-get update
...
username at computername:~$ sudo apt install intel-hpckit
...
Do you want to continue? [Y/n] Y
username at computername:~$ echo "source /opt/intel/oneapi/setvars.sh 
intel64" >> .bashrc
username at computername:~$ grep oneapi ~/.bashrc
source /opt/intel/oneapi/setvars.sh intel64
username at computername:~$ source ~/.bashrc
...
username at computername:~$ ifort -v
ifort version 2021.6.0
username at computername:~$ icc -v
icc version 2021.6.0 (gcc version 11.2.0 compatibility)
username at computername:~$ mpiifort -v
mpiifort for the Intel(R) MPI Library 2021.6 for Linux*
Copyright Intel Corporation.
ifort version 2021.6.0

[1] https://estuarine.jp/2021/03/install-oneapi/?lang=en
[2] 
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 


Best Regards,

Gavin
WIEN2k user

On 7/24/2022 9:31 AM, Gavin Abo wrote:
>
> The steps I use to install WIEN2k 21.1 in Ubuntu 22.04 LTS are in the 
> document here:
>
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf
>
> However, my steps use gfortran instead of oneAPI, so it might not help 
> in your case.
>
> I haven't tried the latest version of oneAPI with Ubuntu 22.04 LTS.  
> For oneAPI, steps 2, 3, 5 probably have to be replaced by:
>
> sudo apt install intel-basekit
> sudo apt install intel-hpckit
> username at computername:~$ gedit ~/.bashrc
> ...
> source /opt/intel/oneapi/setvars.sh intel64
> ...
> username at computername:~$ source ~/.bashrc
>
> In step 11 for oneAPI,
>
> LG would need to change to LI
>
> gfortran would change to ifort
>
> gcc could stay the same or change to icc
>
> Those are likely the major step changes, but there is probably some 
> other minor related step changes you would have to adjust for.
>
> Kind Regards,
>
> Gavin
> WIEN2k user
>
> On 7/24/2022 5:05 AM, Victor Zenou wrote:
>>
>> Dear Wien2k users,
>>
>> I want to install Wien2k_21.1 on Ubuntu 22.04 LTS equipped with Intel 
>> I7 processors.
>>
>> As Intel ifort compiler is no longer standalone and also Intel® 
>> Parallel Studio XE is no longer available as a stand-alone product, 
>> one can use Intel oneAPI 2022 or Intel oneAPI 2021 instead.
>>
>> Also Intel mkl library could be found under "Intel® oneAPI MKL".
>>
>> Few months ago I had to struggle with these different Intel's 
>> names/versions, etc. I kept getting error messages.
>>
>> Now that I got a new computer I'd like to ask if someone recently 
>> installed Wien2k_21.1 on Ubuntu 22.04 LTS and can give me some 
>> directions?
>>
>> Yes, I looked at Wien2k's FAQ, Wien2k mailing-list archive and Intel 
>> websites.
>>
>> Also I'm not sure what I must have to do in order to have a fully 
>> efficient functioning computer, as we all know that even if you got 
>> the best machine money can buy, and for most of us this is not true, 
>> one needs to "prepare" it properly.
>>
>> Best regards, Victor Zenou
>>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220724/aa9a332c/attachment.htm>