[Wien] 'ifort' and 'mkl libraries

[Victor Zenou]

Hi everyone
I used Gavin's guidance and successfully installed Wien2k_17.1 on Ubuntu
18.04 using ifort via Intel Parallel Studio XE 2018.
Many thanks to Gavin
Victor

2018-05-18 7:32 GMT+03:00 Gavin Abo <gsabo at crimson.ua.edu>:

> 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 at 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
>
>
>
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