Re: [Wien] Parallel calculation
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=$HOME/fftw-3.3.9
Re: [Wien] Parallel calculation
Let's take this step by step. There are three parallel modes, k-points, open-mp and mpi. For calculations with 20 atoms or less (roughly) you only need k-points and open-mp. Open-mp is installed as part of your compile options. Please read the user guide. For mpi you need a fast connection, and mpi installed (openmpi, Intel or other). Then it is configurable in the compile. What do you have, and what are you trying to do, your question was way too open. _ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Györgyi www.numis.northwestern.edu On Tue, Jun 8, 2021, 07:21 ben amara imen wrote: > Dear > > Can someone tell me how I can install the parallel calculation for Wien2k . > Thanks in advance > > > Best regards > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!C-OO-twxSbRyWbTTGhfIhuMdXQFaBuDew1Zg_DpTawEM1okpDFC-E28pdXG0Gw9zmFDtIQ$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!C-OO-twxSbRyWbTTGhfIhuMdXQFaBuDew1Zg_DpTawEM1okpDFC-E28pdXG0Gw_I3aOv2g$ > ___ Wien mailing list Wien@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
[Wien] Parallel calculation
Dear Can someone tell me how I can install the parallel calculation for Wien2k . Thanks in advance Best regards ___ Wien mailing list Wien@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
