[Wien] Installing Wien2k_21.1 on Ubuntu 22.04 LTS

Tue Jul 26 12:57:31 CEST 2022

Dear Gavin
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?
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 Wien2k installation?
Best Regards, Victor

‫בתאריך יום ג׳, 26 ביולי 2022 ב-12:59 מאת ‪Gavin Abo‬‏ <‪gabo13279 at gmail.com
‬‏>:‬

> 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.
>
> 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.
>
> Finally, I suggest you choose the compiler environment that you prefer and
> hopefully the above information can aid you in your decision.
> [1]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg21942.html
> [2]
> https://github.com/gsabo/WIEN2k-Docs/blob/main/WIEN2k21.1_Ubuntu22.04_Install_with_gfortran.pdf
> [3]
> https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18191.html
>
> Best Regards,
> Gavin
> WIEN2k user
>
> On 7/24/2022 11:06 PM, Victor Zenou wrote:
>
> 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:~$ cd libxc-5.2.3
>> 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:~/libxc-5.2.3$ cd ~
>> 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:~$ cd fftw-3.3.10
>> 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
>>
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