<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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