[Wien] 'ifort' and 'mkl libraries

[Gavin Abo]

Just installed WIEN2k 17.1 on Ubuntu 18.04 LTS using Intel Fortran 
Composer XE 2013 (ifort version 14.0.1).

It didn't seem too bad.  I had to make a few adjustments when following 
Intel's instructions at:

https://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu

After a fresh install of Ubuntu 18.04 using a "Normal" (not the minimal) 
installation, I had to run:

sudo apt update

Had to install typically packages needed for WIEN2k like:

sudo apt install tcsh ghostscript octave gnuplot

To remove, the "No compatible python found", I had to install python 2.7 
(since python3 is now installed instead as the default) using:

sudo apt install python

To remove, the "32-bit libraries not found", I just deselected the 
32-bit Fortran to tell it not to install it on the 64-bit OS.  Or maybe 
that could also still be resolved using "sudo apt install ia32-libs", 
but I didn't try it.

The "missing system commands", I was able to resolve using the same 
commands given in Intel's instructions:

sudo apt install build-essential gcc-multilib rpm

I encountered a "No compatible JAVA Runtime Environment (JRE) found".  
Instead of "apt-get install openjdk-6-jre-headless", I had to use:

sudo apt install default-jre-headless

The JAVA error does not go away, but with the default-jre-headless 
installed, I just ignored (skipped) the prerequisite and continued.  
Everything appeared to go smoothly.

I added the one single source line to my .bashrc following the 
instructions at:

https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers

In other words, the:

source <path-to>/compilervars.sh intel64

where <path-to> on my system was:

/opt/intel/composerxe/bin

Installed autoconf and libtool for installing libxc:

sudo apt install autoconf libtool

Installed libxc based on the instructions at

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html

but used instead the new libxc 4.1.1 at 
http://octopus-code.org/wiki/Libxc:download

I did the usually steps for a serial install:

tar -xvf WIEN2k_17.1.tar
gunzip *.gz
chmod +x ./expand_lapw
./expand_lapw
Installed some patches [ 
https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1 ]
./siteconfig_lapw
    For MPI, ScaLAPACK, ELPA, or FFTW, typed N and pressed enter
./userconfig_lapw
w2web

Finally, a quick test was ran with the TiC example in the userguide, 
which seems to have finished without any problems:

username at computername:~$ cd ~/wiendata/TiC
username at computername:~/wiendata/TiC$ ls
TiC.struct
username at computername:~/wiendata/TiC$ init_lapw -b
...
init_lapw finished ok
username at computername:~/wiendata/TiC$ run_lapw
...
in cycle 11 ETEST: .0004762050000000 CTEST: .010728
LAPW0 END
LAPW1 END
LAPW2 END
CORE END
MIXER END
ec cc and fc_conv 1 1 1
 > stop

So the 2018 ifort version, one would hope, should install with even less 
problems.  Though with the 2013 ifort version, it might be why I haven't 
encountered myself the I/O chaos [ 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html 
].

On 5/14/2018 12:18 AM, Victor Zenou wrote:
>
> I decided to upgrade to Wien2k_17.1 , as was suggested*.*
>
> I installed the last version of Ubuntu, 18.04, (supposed to be 64 bit) 
> on PC with intel Xeon processor. I have 2 drives: 256 GB SSD and 500 
> SATA HDD.
>
> First question: Its known that SSD is much faster than SATA or any 
> HDD, and usually operating systems are installed on SSD. Is it 
> important to install wien2k on SSD, as I definitely want my wien2k 
> data to be on the bigger drive (500 GB)?
>
> Second question: In order to use 'ifort' and 'mkl libraries' I tried 
> to install Parallel studio xe 2018, but got some errors regarding to 
> "Missing optional prerequisites":
> -- Unsupported OS
> -- Intel(R) Trace Analyzer and Collector 2018 for Linux* OS: 
> Unsupported OS
> -- Intel(R) Cluster Checker 2018 Update 3 for Linux* OS: Unsupported OS
> -- Intel(R) VTune(TM) Amplifier XE 2018 update 2: Unsupported OS
> -- Intel(R) Inspector 2018: Unsupported OS
> -- Intel(R) Advisor 2018: Unsupported OS
> -- Driver build options are incomplete. Drivers cannot be built.
>
> I also got:
>
> missing system commands
>
> No compatible python found
>
> 32-bit libraries not found (libstdc++ (including libstdc++6), glibc 
> and libgcc). Without these libraries the compiler will not function 
> properly.
>
> Are these "missing optional prerequisites" important to wien2k 
> installation?
>
> Thanks,Victor
>

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20180517/3e5ce4be/attachment.html>