If you are using gfortran and gcc and it helps, some of the keystrokes I
captured are shown below from when I installed WIEN2k 21.1. These are
just steps I follow as a guide for getting started and for a
configuration that gets WIEN2k on my system up and running quickly.
After that, I usually have to go back into ./siteconfig and further
adjust the settings to make calculations complete faster by finding
better settings to use for my system in the documentation for the
compilers. For example, the gfortran documentation is at [1]. Other
compilers, like the Intel Fortran compiler [2], should have their own
documentation.
The mpi parallel settings configured below don't always work depending
on the configuration that I need on my computer systems. When that
happens, the WIEN2k usersguide [3] and FAQ questions page [4] help with
choosing the correct siteconfig settings. Or past posts on parallel
calculations in the mailing list archive contained a solution to the
issues I encountered.
I haven't tried the SRC_mpiutil on the unsupported page [5] with WIEN2k
21.1 but I think that was helpful when I looked at that when using a
past WIEN2k version.
For the below, I used Open MPI [6], but you could use another mpi
implementation [7].
[1] https://gcc.gnu.org/wiki/GFortran
[2]
https://software.intel.com/content/www/us/en/develop/documentation/fortran-compiler-oneapi-dev-guide-and-reference/top.html
[3] http://www.wien2k.at/reg_user/textbooks/usersguide.pdf
[4] http://www.wien2k.at/reg_user/faq/pbs.html
[5] http://www.wien2k.at/reg_user/unsupported/
[6] https://www.open-mpi.org/
[7] https://en.wikipedia.org/wiki/MPICH
*Installed Ubuntu LTS*
https://help.ubuntu.com/community/Installation
https://ubuntu.com/#download
username@computername:~$ lsb_release -a
No LSB modules are available.
Distributor ID: Ubuntu
Description: Ubuntu 20.04.2 LTS
Release: 20.04
Codename: focal
*Installed XCrySDen*
username@computername:~$ cd ~
username@computername:~$ sudo apt update
username@computername:~$ sudo apt install tcsh ghostscript octave
gnuplot gnuplot-x11 make autoconf libtool perl libquadmath0 gfortran
build-essential libglu1-mesa-dev libtogl-dev tcl-dev tk-dev libfftw3-dev
libxmu-dev
username@computername:~$ wget
http://www.xcrysden.org/download/xcrysden-1.6.2.tar.gz
username@computername:~$ tar xvf xcrysden-1.6.2.tar.gz
username@computername:~$ cd xcrysden-1.6.2
username@computername:~/xcrysden-1.6.2$ cp ./system/Make.sys-shared Make.sys
username@computername:~/xcrysden-1.6.2$ make all
username@computername:~/xcrysden-1.6.2$ echo 'export
XCRYSDEN_TOPDIR=/home/username/xcrysden-1.6.2'>>~/.bashrc
username@computername:~/xcrysden-1.6.2$ echo 'export
PATH=$PATH:$XCRYSDEN_TOPDIR'>>~/.bashrc
username@computername:~/xcrysden-1.6.2$ source ~/.bashrc
*Installed libxc*
username@computername:~/xcrysden-1.6.2$ cd ~
username@computername:~$ wget
http://www.tddft.org/programs/libxc/down.php?file=5.1.4/libxc-5.1.4.tar.gz
username@computername:~$ tar xvf down.php\?file\=5.1.4%2Flibxc-5.1.4.tar.gz
username@computername:~$ cd libxc-5.1.4/
username@computername:~/libxc-5.1.4$ autoreconf -i --force
username@computername:~/libxc-5.1.4$ ./configure FC=gfortran CC=gcc
--prefix=$HOME/libxc-5.1.4
username@computername:~/libxc-5.1.4$ make
username@computername:~/libxc-5.1.4$ make check
username@computername:~/libxc-5.1.4$ make install
*Installed OpenBLAS*
username@computername:~/libxc-5.1.4$ cd ~
username@computername:~$ wget
https://github.com/xianyi/OpenBLAS/releases/download/v0.3.15/OpenBLAS-0.3.15.tar.gz
username@computername:~$ tar zxvf OpenBLAS-0.3.15.tar.gz
username@computername:~$ cd OpenBLAS-0.3.15/
username@computername:~/OpenBLAS-0.3.15$ make FC=gfortran CC=gcc
username@computername:~/OpenBLAS-0.3.15$ echo 'export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/OpenBLAS-0.3.15'>>~/.bashrc
username@computername:~/OpenBLAS-0.3.15$ source ~/.bashrc
*Installed Open MPI*
username@computername:~/OpenBLAS-0.3.15$ cd ~
username@computername:~$ wget
https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.gz
username@computername:~$ tar xvf openmpi-4.1.1.tar.gz
username@computername:~$ cd openmpi-4.1.1/
username@computername:~/openmpi-4.1.1$ ./configure
--prefix=$HOME/openmpi-4.1.1
username@computername:~/openmpi-4.1.1$ make all install
username@computername:~/openmpi-4.1.1$ echo 'export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/openmpi-4.1.1/lib'>>~/.bashrc
username@computername:~/openmpi-4.1.1$ echo 'export
PATH=$PATH:/home/username/openmpi-4.1.1/bin'>>~/.bashrc
username@computername:~/openmpi-4.1.1$ source ~/.bashrc
*Installed fftw*
username@computername:~/openmpi-4.1.1$ cd ~
username@computername:~$ wget http://www.fftw.org/fftw-3.3.9.tar.gz
username@computername:~$ tar xvf fftw-3.3.9.tar.gz
username@computername:~$ cd fftw-3.3.9/
username@computername:~/fftw-3.3.9$ ./configure FCC=gfortran CC=gcc
MPICC=mpicc --enable-mpi --prefix=$HOME/fftw-3.3.9
username@computername:~/fftw-3.3.9$ make
username@computername:~/fftw-3.3.9$ make install
*Installed ScaLAPACK*
username@computername:~/fftw-3.3.9$ cd ~
username@computername:~$ wget
http://www.netlib.org/scalapack/scalapack-2.1.0.tgz
username@computername:~$ tar xvf scalapack-2.1.0.tgz
username@computername:~$ cd scalapack-2.1.0/
username@computername:~/scalapack-2.1.0$ cp SLmake.inc.example SLmake.inc
username@computername:~/scalapack-2.1.0$ gedit SLmake.inc
username@computername:~/scalapack-2.1.0$ cat SLmake.inc
############################################################################
#
# Program: ScaLAPACK
#
# Module: SLmake.inc
#
# Purpose: Top-level Definitions
#
# Creation date: February 15, 2000
#
# Modified: October 13, 2011
#
# Send bug reports, comments or suggestions to scalap...@cs.utk.edu
#
############################################################################
#
# C preprocessor definitions: set CDEFS to one of the following:
#
# -DNoChange (fortran subprogram names are lower case without any
suffix)
# -DUpCase (fortran subprogram names are upper case without any
suffix)
# -DAdd_ (fortran subprogram names are lower case with "_" appended)
CDEFS = -DAdd_
#
# The fortran and C compilers, loaders, and their flags
#
FC = mpifort
CC = mpicc
NOOPT = -O0
FCFLAGS = -O3
CCFLAGS = -O3
FCLOADER = $(FC)
CCLOADER = $(CC)
FCLOADFLAGS = $(FCFLAGS)
CCLOADFLAGS = $(CCFLAGS)
#
# The archiver and the flag(s) to use when building archive (library)
# Also the ranlib routine. If your system has no ranlib, set RANLIB = echo
#
ARCH = ar
ARCHFLAGS = cr
RANLIB = ranlib
#
# The name of the ScaLAPACK library to be created
#
SCALAPACKLIB = libscalapack.a
#
# BLAS, LAPACK (and possibly other) libraries needed for linking test
programs
#
BLASLIB = -L/home/username/OpenBLAS-0.3.15 -lopenblas
LAPACKLIB =
LIBS = $(LAPACKLIB) $(BLASLIB)
username@computername:~/scalapack-2.1.0$ make
username@computername:~/scalapack-2.1.0$ echo 'export
LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/username/scalapack-2.1.0'>>~/.bashrc
username@computername:~/scalapack-2.1.0$ source ~/.bashrc
*Installed WIEN2k*
Went to:
http://www.wien2k.at/reg_user/index.html
Clicked "Code download (after registration)"
Downloaded "WIEN2k_21.1.tar"
username@computername:~/scalapack-2.1.0$ cd ~
username@computername:~$ mkdir WIEN2k
username@computername:~$ cd WIEN2k/
username@computername:~/WIEN2k$ ls
WIEN2k_21.1.tar
username@computername:~/WIEN2k$ tar xvf WIEN2k_21.1.tar
username@computername:~/WIEN2k$ gunzip *.gz
username@computername:~/WIEN2k$ chmod +x ./expand_lapw
username@computername:~/WIEN2k$ export LC_NUMERIC=en_US.UTF-8
username@computername:~/WIEN2k$ ./expand_lapw
continue (y/n)
y
username@computername:~/WIEN2k$ ./siteconfig
continue or stop (c/s) c
Selection: LG
Your compiler: gfortran
Your compiler: gcc
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-5.1.4
Pick one of the following (enter the number of the line of your choice
or 0 to manually specify a path)!:
/home/username/libxc-5.1.4/src/.libs/libxc.a
/home/username/libxc-5.1.4/lib/libxc.a
2
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-3.3.9
Finding the required fftw3 library-files in /home/username/fftw-3.3.9 ....
/home/username/fftw-3.3.9/.libs/libfftw3.a
/home/username/fftw-3.3.9/lib/libfftw3.a
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!:
2
Please specify the target achitecture of your FFTW library (e.g.
lib64) or accept present choice (enter): lib
Please specify the name of your FFTW library or accept present choice
(enter): fftw3
Is this correct? (Y,n): Y
Selection: R
Real libraries=-L/home/username/OpenBLAS-0.3.15 -lopenblas -lpthread
Selection: X
Selection:F
Enter the name of your LIBXC fortran interface!: xcf03
Selection:B
Current settings:
M OpenMP switch: -fopenmp
O Compiler options: -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
L Linker Flags: $(FOPT) -L../SRC_lib
P Preprocessor flags '-DParallel'
R R_LIBS (LAPACK+BLAS): -L/home/username/OpenBLAS-0.3.15
-lopenblas -lpthread
F FFTW options: -DFFTW3 -I/home/username/fftw-3.3.9/include
FFTW-LIBS: -L/home/username/fftw-3.3.9/lib -lfftw3
X LIBX options: -DLIBXC -I/home/username/libxc-5.1.4/include
LIBXC-LIBS: -L/home/username/libxc-5.1.4/lib -lxcf03
-lxc
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?
(y/N) y
Your compiler: mpifort
Do you want to use a present ScaLAPACK installation? (Y,n): Y
Please specify the target architecture of your ScaLAPACK libraries
(e.g. intel64)!:
Please specify the root path of your ScaLAPACK installation!:
ScaLAPACK root: /home/username/scalapack-2.1.0
Please specify the name of your ScaLAPACK library!:
ScaLAPACK library: scalapack
Please specify the root path of your BLACS installation!:
BLACS root:
Please specify the name of your BLACS library!:
BLACS library:
Is this correct? (Y,n): Y
Do you want to use ELPA? (y,N):
N
Please enter your choice of additional libraries!:
$(R_LIBS) -lmpi
Is this correct? (Y,n): Y
Please specify your parallel compiler options or accept the
recommendations (Enter - default)!:
-ffree-form -O2 -ftree-vectorize -march=native -ffree-line-length-none
-ffpe-summary=none
Please specify your MPIRUN command or accept the recommendations
(Enter - default)!:
Please specify your parallel OMP_SWITCH (type "del" to blank it)
or accept the recommendations (Enter - default)!:
Please specify your MPIRUN command or accept the recommendations
(Enter - default)!:
Current settings:
Parallel compiler : mpifort
SCALAPACK_LIBS : -L/home/username/scalapack-2.1.0/
-lscalapack
FFTW_PLIBS : -lfftw3_mpi
ELPA_OPT :
ELPA_LIBS :
FPOPT(par.comp.options): -ffree-form -O2 -ftree-vectorize
-march=native -ffree-line-length-none -ffpe-summary=none
OMP_SWITCH : -fopenmp
MPIRUN command : mpirun -np _NP_ -machinefile _HOSTS_
_EXEC_
parallel execution:
RP_LIBS : $(R_LIBS) -lmpi
Selection: S
Selection: Q
Selection: A
Please enter the full path of the perl program: /usr/bin/perl
Please enter the full path to your temporary directory: /tmp
username@computername:~/WIEN2k$ ./userconfig_lapw
Specify your prefered editor (default is emacs):
editor shall be: gedit
Set editor to gedit (Y/n) Y
Specify your prefered DATA directory, where your cases should be
stored (for /home/username/WIEN2k, just enter RETURN key):
DATA directory: /home/username/wiendata
Set DATA directory to /home/username/wiendata (Y/n) Y
Specify your prefered scratch directory, where big case.vector files
can be stored (Recommended is a local directory (maybe /scratch),
not a
NFS directory. For your working directory, just enter RETURN key):
scratch directory:
Set scratch directory to working directory (Y/n) Y
Specify your program to read pdf files (default is okular)
(on some Linux systems use xpdf, evince, pdfstudio, ...):evince
Set PDFREADER to evince (Y/n) Y
WIEN2k can use OpenMP parallelization on multicore computers.
For details please read the "Parallelization section" of the Usersguide.
Your present computer has 4 cores, but more than 4 (8) cores is useless.
How many cores do you want to use by default (4):1
Set OMP_NUM_THREADS to 1 (Y/n) Y
!!! The following lines will be added to your .bashrc file if you
continue !!!
A copy of your current .bashrc will be saved under .bashrc.savelapw !
# added by WIEN2k: BEGIN
# --------------------------------------------------------
alias lsi="ls -aslp *.in*"
alias lso="ls -aslp *.output*"
alias lsd="ls -aslp *.def"
alias lsc="ls -aslp *.clm*"
alias lss="ls -aslp *.scf* */*scf"
alias lse="ls -aslp *.error"
alias LS="ls -alsp |grep /"
alias pslapw="ps -ef |grep "lapw""
alias cdw="cd /home/username/wiendata"
if [ "$OMP_NUM_THREADS" = "" ]; then export OMP_NUM_THREADS=1; fi
#export LD_LIBRARY_PATH=.....
export EDITOR="gedit"
export SCRATCH=./
if [ "$WIENROOT" = "" ]; then export WIENROOT=/home/username/WIEN2k; fi
export W2WEB_CASE_BASEDIR=/home/username/wiendata
export STRUCTEDIT_PATH=$WIENROOT/SRC_structeditor/bin
export PDFREADER=evince
export
PATH=$WIENROOT:$STRUCTEDIT_PATH:$WIENROOT/SRC_IRelast/script-elastic:$PATH:.
export OCTAVE_EXEC_PATH=${PATH}::
export OCTAVE_PATH=${STRUCTEDIT_PATH}::
ulimit -s unlimited
alias octave="octave -p $OCTAVE_PATH"
# --------------------------------------------------------
Do you want to continue (Y/n)? Y
Edit .rhosts file now? (y/N) N
username@computername:~/WIEN2k$ w2web
Please enter the username: [admin]
Please enter the password: [password]
admin:password
Select the port to run on: [7890]
Please enter this system's hostname: [computername] localhost
Is this your master node?: [y] y
On 6/8/2021 8:15 AM, ben amara imen wrote:
Dear
Can someone tell me how I can install the parallel calculation for
Wien2k .
Thanks in advance
Best regards
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