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Just installed WIEN2k 17.1 on Ubuntu 18.04 LTS using Intel Fortran
Composer XE 2013 (ifort version 14.0.1).<br>
<br>
It didn't seem too bad. I had to make a few adjustments when
following Intel's instructions at:<br>
<br>
<a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu">https://software.intel.com/en-us/articles/using-intel-compilers-for-linux-with-ubuntu</a><br>
<br>
After a fresh install of Ubuntu 18.04 using a "Normal" (not the
minimal) installation, I had to run:<br>
<br>
sudo apt update<br>
<br>
Had to install typically packages needed for WIEN2k like:<br>
<br>
sudo apt install tcsh ghostscript octave gnuplot<br>
<br>
To remove, the "No compatible python found", I had to install python
2.7 (since python3 is now installed instead as the default) using:<br>
<br>
sudo apt install python<br>
<br>
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.<br>
<br>
The "missing system commands", I was able to resolve using the same
commands given in Intel's instructions:<br>
<br>
sudo apt install build-essential gcc-multilib rpm<br>
<p>I encountered a "No compatible JAVA Runtime Environment (JRE)
found". Instead of "apt-get install openjdk-6-jre-headless", I
had to use:</p>
<p>sudo apt install default-jre-headless<br>
</p>
<p>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.</p>
<p>I added the one single source line to my .bashrc following the
instructions at:</p>
<p><a class="moz-txt-link-freetext" href="https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers">https://software.intel.com/en-us/articles/setting-up-the-build-environment-for-using-intel-c-or-fortran-compilers</a></p>
<p>In other words, the:</p>
<p>source <path-to>/compilervars.sh intel64<br>
</p>
<p>where <path-to> on my system was:</p>
<p>/opt/intel/composerxe/bin</p>
<p>Installed autoconf and libtool for installing libxc:<br>
</p>
<p>sudo apt install autoconf libtool</p>
<p>Installed libxc based on the instructions at<br>
</p>
<p><a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15254.html</a></p>
<p>but used instead the new libxc 4.1.1 at
<a class="moz-txt-link-freetext" href="http://octopus-code.org/wiki/Libxc:download">http://octopus-code.org/wiki/Libxc:download</a><br>
</p>
I did the usually steps for a serial install:<br>
<br>
tar -xvf WIEN2k_17.1.tar<br>
gunzip *.gz<br>
chmod +x ./expand_lapw<br>
./expand_lapw<br>
Installed some patches [
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/17.1</a> ]<br>
./siteconfig_lapw<br>
For MPI, ScaLAPACK, ELPA, or FFTW, typed N and pressed enter<br>
./userconfig_lapw<br>
w2web<br>
<br>
Finally, a quick test was ran with the TiC example in the userguide,
which seems to have finished without any problems:<br>
<br>
username@computername:~$ cd ~/wiendata/TiC<br>
username@computername:~/wiendata/TiC$ ls<br>
TiC.struct<br>
username@computername:~/wiendata/TiC$ init_lapw -b<br>
...<br>
init_lapw finished ok<br>
username@computername:~/wiendata/TiC$ run_lapw<br>
...<br>
in cycle 11 ETEST: .0004762050000000 CTEST: .010728<br>
LAPW0 END<br>
LAPW1 END<br>
LAPW2 END<br>
CORE END<br>
MIXER END<br>
ec cc and fc_conv 1 1 1<br>
> stop<br>
<br>
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 [
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17023.html</a>
].<br>
<br>
<div class="moz-cite-prefix">On 5/14/2018 12:18 AM, Victor Zenou
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOFFwJ6L4tL0bwHGNxF683HP3bhpR0CethDsJ+4Wkj0ETocojA@mail.gmail.com">
<div dir="rtl"><font size="3" face="Times New Roman"
color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">I decided to upgrade
to Wien2k_17.1
, as was suggested</span><b><span
style="color:black;line-height:107%;font-size:13.5pt"><font
face="Calibri">.</font></span></b><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt"> </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">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. </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">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)?</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt"> </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
0pt;text-align:left;line-height:normal;unicode-bidi:embed;direction:ltr"
dir="LTR"><span style="color:black;font-family:"Times New
Roman",serif;font-size:12pt">Second
question: In order to use 'ifort' and 'mkl libraries' I
tried to install Parallel
studio xe 2018, but got some errors regarding to "</span><span
style="color:black;font-family:"Times New
Roman",serif;font-size:12pt" lang="EN">Missing optional
prerequisites":<br>
-- Unsupported OS<br>
-- Intel(R) Trace Analyzer and Collector 2018 for Linux* OS:
Unsupported OS<br>
-- Intel(R) Cluster Checker 2018 Update 3 for Linux* OS:
Unsupported OS<br>
-- Intel(R) VTune(TM) Amplifier XE 2018 update 2:
Unsupported OS<br>
-- Intel(R) Inspector 2018: Unsupported OS<br>
-- Intel(R) Advisor 2018: Unsupported OS<br>
-- Driver build options are incomplete. Drivers cannot be
built.</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt"> </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">I also got:</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">missing system
commands</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">No compatible python
found</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">32-bit libraries not
found
(libstdc++ (including libstdc++6), glibc and libgcc).
Without these libraries
the compiler will not function properly. </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt"> </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">Are these "missing </span><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt" lang="EN">optional
prerequisites</span><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">"
important to wien2k installation?</span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt"> </span></p>
<font size="3" face="Times New Roman" color="#000000">
</font>
<p style="margin:0in 0in
8pt;text-align:left;unicode-bidi:embed;direction:ltr"
dir="LTR"><span
style="color:black;line-height:107%;font-family:"Times
New Roman",serif;font-size:12pt">Thanks,Victor </span></p>
</div>
</blockquote>
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