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@computername:~/Desktop$ lsb_release -a
No LSB modules are available.
Distributor ID: Ubuntu
Description: Ubuntu 22.04 LTS
Release: 22.04
Codename: jammy
username@computername:~/Desktop$ ifort -v
ifort version 2021.6.0
username@computername:~/Desktop$ cd ~
username@computername:~$ wget
http://www.tddft.org/programs/libxc/down.php?file=5.2.3/libxc-5.2.3.tar.gz
...
username@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@computername:~$ tar xvf down.php\?file\=5.2.3%2Flibxc-5.2.3.tar.gz
...
username@computername:~/libxc-5.2.3$ autoreconf -i --force
...
username@computername:~/libxc-5.2.3$ ./configure FC=ifort CC=icc
--prefix=$HOME/libxc-5.2.3
...
username@computername:~/libxc-5.2.3$ make
...
username@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@computername:~/libxc-5.2.3$ make install
...
username@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@computername:~$ wget https://www.fftw.org/fftw-3.3.10.tar.gz
...
username@computername:~$ tar xvf fftw-3.3.10.tar.gz
...
username@computername:~/fftw-3.3.10$ ./configure FCC=ifort CC=icc
MPICC=mpiicc CFLAGS="-gcc-sys" --enable-mpi --prefix=$HOME/fftw-3.3.10
...
username@computername:~/fftw-3.3.10$ make
...
username@computername:~/fftw-3.3.10$ make install
...
username@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@computername:~/fftw-3.3.10$ cd ~/WIEN2k
username@computername:~/WIEN2k$ ls -l
total 143680
-rw-r--r-- 1 username username 147128320 Jun 19 2021 WIEN2k_21.1.tar
username@computername:~/WIEN2k$ tar xvf WIEN2k_21.1.tar
...
username@computername:~/WIEN2k$ gunzip *.gz
username@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@computername:~/WIEN2k$ wget
https://raw.githubusercontent.com/gsabo/WIEN2k-Patches/master/21.1/init_phonon_lapw.patch
...
username@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@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/$(MKL_TARGET_ARCH) -lpthread -lm -ldl -liomp5
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -lmkl_intel_lp64 -lmkl_intel_thread
-lmkl_core
F FFTW options: -DFFTW3 -I/home/username/fftw-3.3.10/include
FFTW-LIBS: -L/home/username/fftw-3.3.10/lib -lfftw3
X LIBX options: -DLIBXC -I/home/username/libxc-5.2.3/include
LIBXC-LIBS: -L/home/username/libxc-5.2.3/lib -lxcf03
-lxc
S Save and Quit
To change an item select option.
Selection: S
...
Shared Memory Architecture? (y/N):y
Do you know/need a command to bind your jobs to specific nodes?
(like taskset -c). Enter N / your_specific_command: N
...
Do you have MPI, ScaLAPACK, ELPA, or MPI-parallel FFTW installed and
intend
to run finegrained parallel?
This is useful only for BIG cases (50 atoms and more / unit cell)
and your HARDWARE has at least 16 cores (or is a cluster with
Infiniband)
You need to KNOW details about your installed MPI, ELPA, and FFTW )
(y/N) N
...
Selection: Q
...
Selection: A
...
Compile time errors (if any) were:
...
Please enter the full path of the perl program: /usr/bin/perl
...
Please enter the full path to your temporary directory: /tmp
...
username@computername:~/WIEN2k$ ./userconfig_lapw
...
username@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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