<div dir="rtl"><div dir="rtl"><div dir="rtl"><div dir="rtl"><div dir="rtl"><div dir="rtl"><div dir="ltr">Dear Gavin</div><div dir="ltr">Thanks a lot. I already started installing WIEN2k 21.1 using your "WIEN2k 21.1 Install with gfortran.pdf". Can you upload the same as a word document? </div><div dir="ltr"><span style="color:rgb(38,38,38);font-family:intel-clear,tahoma,Helvetica,helvetica,Arial,sans-serif">Right now I'm using 32 GB of RAM, and later going to add more 32 GB . Does that addition require any update in the </span><span style="color:rgb(38,38,38);font-family:intel-clear,tahoma,Helvetica,helvetica,Arial,sans-serif">Wien2k installation</span><span style="color:rgb(38,38,38);font-family:intel-clear,tahoma,Helvetica,helvetica,Arial,sans-serif">?</span></div><div dir="ltr"><span style="color:rgb(38,38,38);font-family:intel-clear,tahoma,Helvetica,helvetica,Arial,sans-serif">Best Regards, Victor</span></div><div dir="ltr"><span style="color:rgb(38,38,38);font-family:intel-clear,tahoma,Helvetica,helvetica,Arial,sans-serif;font-size:large"><br></span></div><div dir="ltr"><br></div><br><div class="gmail_quote"><div dir="rtl" class="gmail_attr">בתאריך יום ג׳, 26 ביולי 2022 ב-12:59 מאת Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a>>:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>The oneAPI is likely easier to install as it has less steps. As
you probably saw, after setting up the Intel repo in Ubuntu, there
is only one step "sudo apt install intel-hpckit" that will install
ifort, MKL, and intelmpi [1]. Comparing that to gfortran where
you will have multiple packages and steps for getting the
equivalent functionality (gfortran, OpenBLAS, and
openmpi/ScaLAPACK) [2]. The WIEN2k developers mostly use the
Intel compilers. Thus, the WIEN2k code tends to be bug free with
ifort whereas gfortran has typically in the past had a few bugs on
new releases as it is less tested by developers though those have
been getting resolved through user bug reports.</p>
<p>On the other hand, the Intel compilers (e.g., Parallel Studio XE)
were not always free to use as they are currently today with
oneAPI. The use of gfortan with WIEN2k gained popularity during
the time the Intel compilers had to be paid for. One might only
hope that Intel never goes back to a pay model for their
compilers. Some of the old versions of ifort compiler were quite
buggy causing WIEN2k to have memory leaks [3] or crash, where as
WIEN2k seemed more stable (without those errors) with gfortran. I
haven't seen reports of similar WIEN2k issues with oneAPI but
there might not be a large base of WIEN2k users using oneAPI yet.
The above is just based on my observations from the mailing list
posts.<br>
</p>
<p>Finally, I suggest you choose the compiler environment that you
prefer and hopefully the above information can aid you in your
decision.</p>
[1] <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html</a><br>
[2] <a href="https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf" target="_blank">https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf</a><br>
[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18191.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18191.html</a><br>
<p></p>
<p>Best Regards,</p>
Gavin<br>
WIEN2k user<br>
<br>
<div>On 7/24/2022 11:06 PM, Victor Zenou
wrote:<br>
</div>
<blockquote type="cite">
<div dir="rtl">
<div dir="ltr">Thanks a lot Laurie and Gavin</div>
<div dir="ltr">Both ways, Intel ifort compiler and Intel mkl
library or Fortran compiler and OpenBlas library, were shown
by you to work fine.</div>
<div dir="ltr">Today I'm going to give it a try.</div>
<div dir="ltr">Which way, in terms of ease of installation is
preferred?</div>
<div dir="ltr">Victor</div>
<br>
</div>
<br>
<div class="gmail_quote">
<div dir="rtl" class="gmail_attr">בתאריך יום ב׳, 25 ביולי 2022
ב-2:28 מאת Gavin Abo <<a href="mailto:gabo13279@gmail.com" target="_blank">gabo13279@gmail.com</a>>:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<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 href="https://youtu.be/oNEwEQ0uU1Y" target="_blank">https://youtu.be/oNEwEQ0uU1Y</a><br>
[2] <a href="http://www.wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://www.wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
[3]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html</a><br>
[4]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html</a><br>
[5]
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html" target="_blank">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 href="http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz" target="_blank">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>
...</p>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite">
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>username@computername:~$ cd libxc-5.2.3<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
autoreconf -i --force<br>
...<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
./configure FC=ifort CC=icc --prefix=$HOME/libxc-5.2.3<br>
...<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
make<br>
...<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
make check<br>
...<br>
PASS: xc-run_testsuite<br>
============================================================================<br>
Testsuite summary for libxc 5.2.3<br>
============================================================================<br>
# TOTAL: 1<br>
# PASS: 1<br>
# SKIP: 0<br>
# XFAIL: 0<br>
# FAIL: 0<br>
# XPASS: 0<br>
# ERROR: 0<br>
============================================================================<br>
...<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
make install<br>
...<br>
<a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a>
ls ~/libxc-5.2.3/lib<br>
libxc.a libxcf03.a <a href="http://libxcf03.la" target="_blank">libxcf03.la</a>
libxcf90.a <a href="http://libxcf90.la" target="_blank">libxcf90.la</a> <a href="http://libxc.la" target="_blank">libxc.la</a> pkgconfig</p>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite">
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p><a href="mailto:username@computername:~/libxc-5.2.3$" target="_blank">username@computername:~/libxc-5.2.3$</a> cd ~<br>
username@computername:~$ wget <a href="https://www.fftw.org/fftw-3.3.10.tar.gz" target="_blank">https://www.fftw.org/fftw-3.3.10.tar.gz</a><br>
...<br>
username@computername:~$ tar xvf fftw-3.3.10.tar.gz <br>
...</p>
</div>
</blockquote>
</div>
</blockquote>
<blockquote type="cite">
<div class="gmail_quote">
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div>
<p>username@computername:~$ cd fftw-3.3.10<br>
<a href="mailto:username@computername:~/fftw-3.3.10$" target="_blank">username@computername:~/fftw-3.3.10$</a>
./configure FCC=ifort CC=icc MPICC=mpiicc
CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw-3.3.10<br>
...<br>
<a href="mailto:username@computername:~/fftw-3.3.10$" target="_blank">username@computername:~/fftw-3.3.10$</a>
make<br>
...<br>
<a href="mailto:username@computername:~/fftw-3.3.10$" target="_blank">username@computername:~/fftw-3.3.10$</a>
make install<br>
...<br>
<a href="mailto:username@computername:~/fftw-3.3.10$" target="_blank">username@computername:~/fftw-3.3.10$</a>
ls -l ~/fftw-3.3.10/include ~/fftw-3.3.10/lib<br>
/home/username/fftw-3.3.10/include:<br>
total 220<br>
-rw-r--r-- 1 username username 2447 Jul 24 16:15 fftw3.f<br>
-rw-r--r-- 1 username username 55032 Jul 24 16:15
fftw3.f03<br>
-rw-r--r-- 1 username username 31986 Jul 24 16:15 fftw3.h<br>
-rw-r--r-- 1 username username 27203 Jul 24 16:15
fftw3l.f03<br>
-rw-r--r-- 1 username username 18678 Jul 24 16:15
fftw3l-mpi.f03<br>
-rw-r--r-- 1 username username 36969 Jul 24 16:15
fftw3-mpi.f03<br>
-rw-r--r-- 1 username username 9624 Jul 24 16:15
fftw3-mpi.h<br>
-rw-r--r-- 1 username username 25902 Jul 24 16:15
fftw3q.f03<br>
<br>
/home/username/fftw-3.3.10/lib:<br>
total 2108<br>
drwxrwxr-x 3 username username 4096 Jul 24 16:15 cmake<br>
-rw-r--r-- 1 username username 1936856 Jul 24 16:15
libfftw3.a<br>
-rwxr-xr-x 1 username username 904 Jul 24 16:15 <a href="http://libfftw3.la" target="_blank">libfftw3.la</a><br>
-rw-r--r-- 1 username username 201560 Jul 24 16:15
libfftw3_mpi.a<br>
-rwxr-xr-x 1 username username 959 Jul 24 16:15 <a href="http://libfftw3_mpi.la" target="_blank">libfftw3_mpi.la</a><br>
drwxrwxr-x 2 username username 4096 Jul 24 16:15
pkgconfig<br>
<a href="mailto:username@computername:~/fftw-3.3.10$" target="_blank">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 href="https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch" target="_blank">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 href="https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1" target="_blank">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>On 7/24/2022 5:05 AM, Victor Zenou wrote:<br>
</div>
<blockquote type="cite">
<div dir="rtl">
<div dir="rtl">
<p class="MsoNormal" style="direction:ltr"><span>Dear Wien2k users,<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span>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>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>Also Intel mkl library could be
found under "Intel® oneAPI MKL".<span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span>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>Now that I got a new computer
I'd like to ask if someone </span><span>recently installed Wien2k_21.1
on Ubuntu 22.04 LTS and can give me some
directions?</span><span><span></span></span></p>
<p class="MsoNormal" style="direction:ltr"><span>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>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>Best regards, Victor Zenou</span></p>
</div>
</div>
</blockquote>
</div>
</blockquote>
</div>
<pre></pre>
</blockquote>
</div>
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