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<p>So after installing Ubuntu 22.04 LTS [1], installing the needed
operating system packages (perl, tcsh, ...) per section "1
Introduction" page 3 of the WIEN2k 21.1 usersguide [2], and
installing oneAPI [3], I have been able to get WIEN2k 21.1 to
compile successfully for serial calculations<br>
</p>
<p>Granted, I had to make some small adjustments for Intel oneAPI
but following my old Intel compiler steps [4,5] held up quite
well. Since if you compare the steps in [4,5] to the steps below,
you should see that after tweaking the steps there are not that
many differences.<br>
</p>
[1] <a class="moz-txt-link-freetext" href="https://youtu.be/oNEwEQ0uU1Y">https://youtu.be/oNEwEQ0uU1Y</a><br>
[2] <a class="moz-txt-link-freetext" href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html</a>
<p><b>Install of WIEN2k 21.1 with oneAPI (ifort version 2021.6.0) in
Ubuntu 22.04 LTS</b></p>
<p>username@computername:~/Desktop$ lsb_release -a<br>
No LSB modules are available.<br>
Distributor ID: Ubuntu<br>
Description: Ubuntu 22.04 LTS<br>
Release: 22.04<br>
Codename: jammy<br>
username@computername:~/Desktop$ ifort -v<br>
ifort version 2021.6.0<br>
username@computername:~/Desktop$ cd ~<br>
username@computername:~$ wget
<a class="moz-txt-link-freetext" href="http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz">http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz</a><br>
...<br>
username@computername:~$ ls -l
down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz <br>
-rw-rw-r-- 1 username username 45810705 May 16 08:53
'down.php?file=5.2.3%2Flibxc-5.2.3.tar.gz'<br>
username@computername:~$ tar xvf
down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz <br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> autoreconf -i --force<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> ./configure FC=ifort CC=icc
--prefix=$HOME/libxc-5.2.3<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> make<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> make check<br>
...<br>
PASS: xc-run_testsuite<br>
============================================================================<br>
Testsuite summary for libxc 5.2.3<br>
============================================================================<br>
# TOTAL: 1<br>
# PASS: 1<br>
# SKIP: 0<br>
# XFAIL: 0<br>
# FAIL: 0<br>
# XPASS: 0<br>
# ERROR: 0<br>
============================================================================<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> make install<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/libxc-5.2.3$">username@computername:~/libxc-5.2.3$</a> ls ~/libxc-5.2.3/lib<br>
libxc.a libxcf03.a libxcf03.la libxcf90.a libxcf90.la
libxc.la pkgconfig<br>
username@computername:~$ wget
<a class="moz-txt-link-freetext" href="https://www.fftw.org/fftw-3.3.10.tar.gz">https://www.fftw.org/fftw-3.3.10.tar.gz</a><br>
...<br>
username@computername:~$ tar xvf fftw-3.3.10.tar.gz <br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/fftw-3.3.10$">username@computername:~/fftw-3.3.10$</a> ./configure FCC=ifort CC=icc
MPICC=mpiicc CFLAGS="-gcc-sys" --enable-mpi
--prefix=$HOME/fftw-3.3.10<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/fftw-3.3.10$">username@computername:~/fftw-3.3.10$</a> make<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/fftw-3.3.10$">username@computername:~/fftw-3.3.10$</a> make install<br>
...<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/fftw-3.3.10$">username@computername:~/fftw-3.3.10$</a> ls -l ~/fftw-3.3.10/include
~/fftw-3.3.10/lib<br>
/home/username/fftw-3.3.10/include:<br>
total 220<br>
-rw-r--r-- 1 username username 2447 Jul 24 16:15 fftw3.f<br>
-rw-r--r-- 1 username username 55032 Jul 24 16:15 fftw3.f03<br>
-rw-r--r-- 1 username username 31986 Jul 24 16:15 fftw3.h<br>
-rw-r--r-- 1 username username 27203 Jul 24 16:15 fftw3l.f03<br>
-rw-r--r-- 1 username username 18678 Jul 24 16:15 fftw3l-mpi.f03<br>
-rw-r--r-- 1 username username 36969 Jul 24 16:15 fftw3-mpi.f03<br>
-rw-r--r-- 1 username username 9624 Jul 24 16:15 fftw3-mpi.h<br>
-rw-r--r-- 1 username username 25902 Jul 24 16:15 fftw3q.f03<br>
<br>
/home/username/fftw-3.3.10/lib:<br>
total 2108<br>
drwxrwxr-x 3 username username 4096 Jul 24 16:15 cmake<br>
-rw-r--r-- 1 username username 1936856 Jul 24 16:15 libfftw3.a<br>
-rwxr-xr-x 1 username username 904 Jul 24 16:15 libfftw3.la<br>
-rw-r--r-- 1 username username 201560 Jul 24 16:15 libfftw3_mpi.a<br>
-rwxr-xr-x 1 username username 959 Jul 24 16:15
libfftw3_mpi.la<br>
drwxrwxr-x 2 username username 4096 Jul 24 16:15 pkgconfig<br>
<a class="moz-txt-link-abbreviated" href="mailto:username@computername:~/fftw-3.3.10$">username@computername:~/fftw-3.3.10$</a> cd ~/WIEN2k<br>
username@computername:~/WIEN2k$ ls -l<br>
total 143680<br>
-rw-r--r-- 1 username username 147128320 Jun 19 2021
WIEN2k_21.1.tar<br>
username@computername:~/WIEN2k$ tar xvf WIEN2k_21.1.tar <br>
...<br>
username@computername:~/WIEN2k$ gunzip *.gz<br>
username@computername:~/WIEN2k$ ./expand_lapw <br>
WARNING: This will expand all WIEN.tar files !!!<br>
It will overwrite all changes you have made previously in the WIEN
subdirectories<br>
continue (y/n) <br>
y<br>
...<br>
username@computername:~/WIEN2k$ wget
<a class="moz-txt-link-freetext" href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch">https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch</a><br>
...<br>
username@computername:~/WIEN2k$ patch -b init_phonon_lapw
init_phonon_lapw.patch <br>
patching file init_phonon_lapw<br>
Note: Apply any other patches that you want to test that are at
<a class="moz-txt-link-freetext" href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1">https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1</a><br>
username@computername:~/WIEN2k$ ./siteconfig<br>
...<br>
Selection: LI<br>
...<br>
Your compiler: ifort<br>
...<br>
Your compiler: icc<br>
...<br>
Would you like to use LIBXC (usually not needed, ONLY for experts
who want to play with different DFT options. It must have been
installed before)? (y,N): <br>
y<br>
...<br>
Do you want to automatically search for LIBXC installations?
(Y,n):<br>
Y<br>
Please specify a comma separated list of directories to search!
(If no list is entered, /usr/lib64, /usr/local and /opt will be
searched as default):<br>
/home/username/libxc-5.2.3<br>
Finding the required library in /home/username/libxc-5.2.3 ...<br>
<br>
More than one libxc was found in the specified directory(ies).<br>
Pick one of the following (enter the number of the line of your
choice or 0 to manually specify a path)!:<br>
/home/username/libxc-5.2.3/lib/libxc.a<br>
/home/username/libxc-5.2.3/src/.libs/libxc.a<br>
1<br>
...<br>
Do you want to automatically search for FFTW installations?
(Y,n):<br>
Y<br>
Please specify a comma separated list of directories to search!
(If no list is entered, <br>
/usr/lib64, /usr/local and /opt will be searched as default):<br>
/home/username/fftw-3.3.10<br>
Finding the required fftw3 library-files in
/home/username/fftw-3.3.10 ....<br>
<br>
/home/username/fftw-3.3.10/lib/libfftw3.a<br>
/home/username/fftw-3.3.10/.libs/libfftw3.a<br>
<br>
Your present FFTW choice is: FFTW3<br>
<br>
Present FFTW root directory is: <br>
Do you want to use a FFTW version from the list above? (Y,n): <br>
Y<br>
Please enter the line number of the chosen version or enter 0 to
manually specify your choice!:<br>
1<br>
<br>
The present target architecture of your FFTW library is: lib64 <br>
Please specify the target achitecture of your FFTW library (e.g.
lib64) or accept present choice (enter): lib<br>
<br>
The present name of your FFTW library: fftw3 <br>
Please specify the name of your FFTW library or accept present
choice (enter): fftw3 <br>
...<br>
Is this correct? (Y,n): Y<br>
...<br>
Current settings:<br>
M OpenMP switch: -qopenmp<br>
O Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad
-ip -DINTEL_VML -traceback -assume buffered_io
-I$(MKLROOT)/include<br>
L Linker Flags: $(FOPT)
-L$(MKLROOT)/lib/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5<br>
P Preprocessor flags '-DParallel'<br>
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core<br>
F FFTW options: -DFFTW3
-I/home/username/fftw-3.3.10/include<br>
FFTW-LIBS: -L/home/username/fftw-3.3.10/lib
-lfftw3<br>
X LIBX options: -DLIBXC
-I/home/username/libxc-5.2.3/include<br>
LIBXC-LIBS: -L/home/username/libxc-5.2.3/lib
-lxcf03 -lxc<br>
<br>
S Save and Quit<br>
<br>
To change an item select option.<br>
Selection: S<br>
...<br>
Shared Memory Architecture? (y/N):y<br>
Do you know/need a command to bind your jobs to specific nodes?<br>
(like taskset -c). Enter N / your_specific_command: N<br>
...<br>
Do you have MPI, ScaLAPACK, ELPA, or MPI-parallel FFTW installed
and intend <br>
to run finegrained parallel? <br>
<br>
This is useful only for BIG cases (50 atoms and more / unit
cell) <br>
and your HARDWARE has at least 16 cores (or is a cluster with
Infiniband)<br>
You need to KNOW details about your installed MPI, ELPA, and
FFTW )<br>
<br>
(y/N) N<br>
...<br>
Selection: Q<br>
...<br>
Selection: A<br>
...<br>
Compile time errors (if any) were:<br>
<br>
...<br>
Please enter the full path of the perl program: /usr/bin/perl<br>
...<br>
Please enter the full path to your temporary directory: /tmp<br>
...<br>
username@computername:~/WIEN2k$ ./userconfig_lapw<br>
...<br>
username@computername:~/WIEN2k$ w2web<br>
...<br>
</p>
<p>Kind Regards,</p>
Gavin<br>
WIEN2k user
<p><br>
</p>
<div class="moz-cite-prefix">On 7/24/2022 5:05 AM, Victor Zenou
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAOFFwJ45djU2XHtggaTy_N_ohAVw=cYyZhUd-rOcujyKTdSVrg@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="rtl">
<div dir="rtl">
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Dear
Wien2k users,<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">I
want to install Wien2k_21.1
on Ubuntu 22.04 LTS equipped with Intel I7 processors.<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">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.<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Also
Intel mkl library could be found under "Intel® oneAPI
MKL".<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Few
months ago I had to struggle with these different Intel's
names/versions,
etc. I kept getting error messages. <span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Now
that I got a new computer I'd like to ask if someone </span><span
style="font-family:"Times New Roman",serif">recently
installed Wien2k_21.1 on Ubuntu 22.04 LTS and
can give me some directions?</span><span
style="font-family:"Times New Roman",serif"><span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Yes,
I looked at Wien2k's FAQ, Wien2k mailing-list archive and
Intel
websites.<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">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. <span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span
style="font-family:"Times New Roman",serif">Best
regards, Victor
Zenou</span></p>
</div>
</div>
</blockquote>
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