[Wien] Installing Wien2k_21.1 on Ubuntu 22.04 LTS
Victor Zenou
zanov at post.bgu.ac.il
Mon Jul 25 07:06:46 CEST 2022
Thanks a lot Laurie and Gavin
Both ways, Intel ifort compiler and Intel mkl library or Fortran compiler
and OpenBlas library, were shown by you to work fine.
Today I'm going to give it a try.
Which way, in terms of ease of installation is preferred?
Victor
בתאריך יום ב׳, 25 ביולי 2022 ב-2:28 מאת Gavin Abo <gabo13279 at gmail.com
>:
> 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
>
> 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.
> [1] https://youtu.be/oNEwEQ0uU1Y
> [2] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html
> [4]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18663.html
> [5]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18664.html
>
> *Install of WIEN2k 21.1 with oneAPI (ifort version 2021.6.0) in Ubuntu
> 22.04 LTS*
>
> username at computername:~/Desktop$ lsb_release -a
> No LSB modules are available.
> Distributor ID: Ubuntu
> Description: Ubuntu 22.04 LTS
> Release: 22.04
> Codename: jammy
> username at computername:~/Desktop$ ifort -v
> ifort version 2021.6.0
> username at computername:~/Desktop$ cd ~
> username at computername:~$ wget
> http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz
> ...
> username at computername:~$ ls -l down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz
> -rw-rw-r-- 1 username username 45810705 May 16 08:53
> 'down.php?file=5.2.3%2Flibxc-5.2.3.tar.gz'
> username at computername:~$ tar xvf
> down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz
> ...
> username at computername:~/libxc-5.2.3$ autoreconf -i --force
> ...
> username at computername:~/libxc-5.2.3$ ./configure FC=ifort CC=icc
> --prefix=$HOME/libxc-5.2.3
> ...
> username at computername:~/libxc-5.2.3$ make
> ...
> username at computername:~/libxc-5.2.3$ make check
> ...
> PASS: xc-run_testsuite
>
> ============================================================================
> Testsuite summary for libxc 5.2.3
>
> ============================================================================
> # TOTAL: 1
> # PASS: 1
> # SKIP: 0
> # XFAIL: 0
> # FAIL: 0
> # XPASS: 0
> # ERROR: 0
>
> ============================================================================
> ...
> username at computername:~/libxc-5.2.3$ make install
> ...
> username at computername:~/libxc-5.2.3$ ls ~/libxc-5.2.3/lib
> libxc.a libxcf03.a libxcf03.la libxcf90.a libxcf90.la libxc.la
> pkgconfig
> username at computername:~$ wget https://www.fftw.org/fftw-3.3.10.tar.gz
> ...
> username at computername:~$ tar xvf fftw-3.3.10.tar.gz
> ...
> username at computername:~/fftw-3.3.10$ ./configure FCC=ifort CC=icc
> MPICC=mpiicc CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw-3.3.10
> ...
> username at computername:~/fftw-3.3.10$ make
> ...
> username at computername:~/fftw-3.3.10$ make install
> ...
> username at computername:~/fftw-3.3.10$ ls -l ~/fftw-3.3.10/include
> ~/fftw-3.3.10/lib
> /home/username/fftw-3.3.10/include:
> total 220
> -rw-r--r-- 1 username username 2447 Jul 24 16:15 fftw3.f
> -rw-r--r-- 1 username username 55032 Jul 24 16:15 fftw3.f03
> -rw-r--r-- 1 username username 31986 Jul 24 16:15 fftw3.h
> -rw-r--r-- 1 username username 27203 Jul 24 16:15 fftw3l.f03
> -rw-r--r-- 1 username username 18678 Jul 24 16:15 fftw3l-mpi.f03
> -rw-r--r-- 1 username username 36969 Jul 24 16:15 fftw3-mpi.f03
> -rw-r--r-- 1 username username 9624 Jul 24 16:15 fftw3-mpi.h
> -rw-r--r-- 1 username username 25902 Jul 24 16:15 fftw3q.f03
>
> /home/username/fftw-3.3.10/lib:
> total 2108
> drwxrwxr-x 3 username username 4096 Jul 24 16:15 cmake
> -rw-r--r-- 1 username username 1936856 Jul 24 16:15 libfftw3.a
> -rwxr-xr-x 1 username username 904 Jul 24 16:15 libfftw3.la
> -rw-r--r-- 1 username username 201560 Jul 24 16:15 libfftw3_mpi.a
> -rwxr-xr-x 1 username username 959 Jul 24 16:15 libfftw3_mpi.la
> drwxrwxr-x 2 username username 4096 Jul 24 16:15 pkgconfig
> username at computername:~/fftw-3.3.10$ cd ~/WIEN2k
> username at computername:~/WIEN2k$ ls -l
> total 143680
> -rw-r--r-- 1 username username 147128320 Jun 19 2021 WIEN2k_21.1.tar
> username at computername:~/WIEN2k$ tar xvf WIEN2k_21.1.tar
> ...
> username at computername:~/WIEN2k$ gunzip *.gz
> username at computername:~/WIEN2k$ ./expand_lapw
> WARNING: This will expand all WIEN.tar files !!!
> It will overwrite all changes you have made previously in the WIEN
> subdirectories
> continue (y/n)
> y
> ...
> username at computername:~/WIEN2k$ wget
> https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch
> ...
> username at computername:~/WIEN2k$ patch -b init_phonon_lapw
> init_phonon_lapw.patch
> patching file init_phonon_lapw
> Note: Apply any other patches that you want to test that are at
> https://github.com/gsabo/WIEN2k-Patches/tree/master/21.1
> username at computername:~/WIEN2k$ ./siteconfig
> ...
> Selection: LI
> ...
> Your compiler: ifort
> ...
> Your compiler: icc
> ...
> 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):
> y
> ...
> Do you want to automatically search for LIBXC installations? (Y,n):
> Y
> 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):
> /home/username/libxc-5.2.3
> Finding the required library in /home/username/libxc-5.2.3 ...
>
> More than one libxc was found in the specified directory(ies).
> Pick one of the following (enter the number of the line of your choice or
> 0 to manually specify a path)!:
> /home/username/libxc-5.2.3/lib/libxc.a
> /home/username/libxc-5.2.3/src/.libs/libxc.a
> 1
> ...
> Do you want to automatically search for FFTW installations? (Y,n):
> Y
> 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):
> /home/username/fftw-3.3.10
> Finding the required fftw3 library-files in /home/username/fftw-3.3.10
> ....
>
> /home/username/fftw-3.3.10/lib/libfftw3.a
> /home/username/fftw-3.3.10/.libs/libfftw3.a
>
> Your present FFTW choice is: FFTW3
>
> Present FFTW root directory is:
> Do you want to use a FFTW version from the list above? (Y,n):
> Y
> Please enter the line number of the chosen version or enter 0 to manually
> specify your choice!:
> 1
>
> The present target architecture of your FFTW library is: lib64
> Please specify the target achitecture of your FFTW library (e.g. lib64)
> or accept present choice (enter): lib
>
> The present name of your FFTW library: fftw3
> Please specify the name of your FFTW library or accept present choice
> (enter): fftw3
> ...
> Is this correct? (Y,n): Y
> ...
> Current settings:
> M OpenMP switch: -qopenmp
> O Compiler options: -O -FR -mp1 -w -prec_div -pc80 -pad -ip
> -DINTEL_VML -traceback -assume buffered_io -I$(MKLROOT)/include
> L Linker Flags: $(FOPT) -L$(MKLROOT)/lib/$(MKL_TARGET_ARCH)
> -lpthread -lm -ldl -liomp5
> P Preprocessor flags '-DParallel'
> R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
> -lmkl_core
> F FFTW options: -DFFTW3 -I/home/username/fftw-3.3.10/include
> FFTW-LIBS: -L/home/username/fftw-3.3.10/lib -lfftw3
> X LIBX options: -DLIBXC -I/home/username/libxc-5.2.3/include
> LIBXC-LIBS: -L/home/username/libxc-5.2.3/lib -lxcf03
> -lxc
>
> S Save and Quit
>
> To change an item select option.
> Selection: S
> ...
> Shared Memory Architecture? (y/N):y
> Do you know/need a command to bind your jobs to specific nodes?
> (like taskset -c). Enter N / your_specific_command: N
> ...
> Do you have MPI, ScaLAPACK, ELPA, or MPI-parallel FFTW installed and
> intend
> to run finegrained parallel?
>
> This is useful only for BIG cases (50 atoms and more / unit cell)
> and your HARDWARE has at least 16 cores (or is a cluster with
> Infiniband)
> You need to KNOW details about your installed MPI, ELPA, and FFTW )
>
> (y/N) N
> ...
> Selection: Q
> ...
> Selection: A
> ...
> Compile time errors (if any) were:
>
> ...
> Please enter the full path of the perl program: /usr/bin/perl
> ...
> Please enter the full path to your temporary directory: /tmp
> ...
> username at computername:~/WIEN2k$ ./userconfig_lapw
> ...
> username at computername:~/WIEN2k$ w2web
> ...
>
> Kind Regards,
> Gavin
> WIEN2k user
>
>
> On 7/24/2022 5:05 AM, Victor Zenou wrote:
>
> Dear Wien2k users,
>
> I want to install Wien2k_21.1 on Ubuntu 22.04 LTS equipped with Intel I7
> processors.
>
> 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.
>
> Also Intel mkl library could be found under "Intel® oneAPI MKL".
>
> Few months ago I had to struggle with these different Intel's
> names/versions, etc. I kept getting error messages.
>
> Now that I got a new computer I'd like to ask if someone recently
> installed Wien2k_21.1 on Ubuntu 22.04 LTS and can give me some directions?
>
> Yes, I looked at Wien2k's FAQ, Wien2k mailing-list archive and Intel
> websites.
>
> 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.
>
> Best regards, Victor Zenou
>
> _______________________________________________
> Wien mailing list
> Wien at 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
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20220725/c774c54a/attachment.htm>
More information about the Wien
mailing list