[Wien] Installing Wien2k_21.1 on Ubuntu 22.04 LTS
Gavin Abo
gabo13279 at gmail.com
Mon Jul 25 01:27:45 CEST 2022
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
>
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