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 <gs...@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@computername:~$ cd ~/wiendata/TiC > username@computername:~/wiendata/TiC$ ls > TiC.struct > username@computername:~/wiendata/TiC$ init_lapw -b > ... > init_lapw finished ok > username@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 > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: http://www.mail-archive.com/ > wien@zeus.theochem.tuwien.ac.at/index.html > >
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