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Configure QUANTUM ESPRESSO Parallel execution Setup/Installation procedure

To install QE with Parallel: 
extract QE download from [www.quantum-espresso.org] & Extract.
goto inside qe-6.6

or Download From Here


................. Open a Terminal .....................


>>sudo apt-get update
>>sudo apt-get upgrade
>>sudo apt-get install gfortran
>>./configure
>>sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev

[you must have to install libopenmpi-dev or intel mpi  so that the mpi can communicate with processor otherwise it will be serial]

>>./configure 
>>make all
......................


If after configuration if it shows (./configure)

Parallel environment detected successfully.\
Configured for compilation of parallel executables.

For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
--------------------------------------------------------------------
configure: success

Then
.................................
Done
................................

 If after configuration if it shows (./configure)

 

 "Parallel environment not detected \(is this a parallel machine?\).\
Configured for compilation of serial executables."

it means you didn't install libopenmpi-dev or like this application that can communicate with processor !try to install libopenmpi-dev
 

 >>./configure --enable-openmpi

>> make all

 
Then
.................................
Done
................................

 

NB: 

Command 'make' not found, but can be installed with:

Then RUN:

sudo apt install make     
sudo apt install make-guile

 


--------------------------------------------------------------------------------------------------------------------------

 Example:

--------------------------------------------------------------------------------------------------------------------------
For Run a Code must add "mpirun" at first like

>>mpirun /home/qe-3.3/bin/pw.x -in aln.scf.in>aln.scf.out
or
>>mpirun -np 4 /home/qe-3.3/bin/pw.x -in aln.scf.in>aln.scf.out
or
>>mpirun --use-hwthread-cpus -np 4 /home/qe-3.3/bin/pw.x -in aln.scf.in>aln.scf.out


here "/home/qe-3.3/bin/"  is the path to QE folder
here aln.scf.in is the input file , [i ran terminal inside the folder where "aln.scf.in" file is in]
......................................

or you need to run this when you open a terminal outside of the folder where the file is
>>mpirun -np 4 /home/qe-3.3/bin/pw.x -in /home/desktop/abc/aln.scf.in> /home/desktop/abc/aln.scf.out
.............................
Just using mpirun can use only half of your cores !!
if you use
"--use-hwthread-cpus" you can use all the processors parallay.
.................................................
after running any file you will get the following lines in your output file :

Program PWSCF v.6.3 starts on 13May2019 at 18:49:19

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     4 processors    <<<<<<<<<<<<<<< this is the confirmation.
........................................................
performance of just mpirun -np (half of the number of your processor) gives the best output like if you  have 8 processor
then write as
>> mpirun -np 4 /path/pw.x -in /path/scf.in > /path/scf.out
........................................................

thanks everyone, any query email me :  jikrulrzs13eeekuet@gmail.com
>>>THE END<<< @jikrul

NB: i am using ubuntu 19.0...    i tried kubuntu 18.0.... also

Comments

  1. or just run ./xcrysden
    &
    edit .bashrc
    export PATH="$PATH:/home/linux/......../bin/"

    ReplyDelete
  2. This comment has been removed by a blog administrator.

    ReplyDelete
  3. Tutorial URL: https://drive.google.com/drive/folders/1u23uIrBS2GxpCJmsqmInkpsZNc8kQ-fg?usp=sharing



    Used Linux Operating system download link (torrent)
    : https://releases.ubuntu.com/20.04/ubuntu-20.04.5-desktop-amd64.iso.torrent?_ga=2.240395659.92413127.1679139027-519998338.1679139027






    commands for QE installation:
    sudo apt install gfortran
    ./configure
    sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev
    ./configure --enable-openmpi
    sudo apt install make
    sudo apt install make-guile
    make all



    https://jikrulkuet.blogspot.com/2019/05/configure-quantum-espresso-parallel.html?lr=1

    ReplyDelete
  4. For more details see>> https://youtube.com/playlist?list=PLSm7ZQMDqBcfeiEZSXpblorzNPfNEeb4r&si=cJu3Qj97VLWmZusW
    or
    see>> https://github.com/hn46/

    ReplyDelete
  5. initial output if correct configuration done>>
    Please check if this is what you expect.

    If any libraries are missing, you may specify a list of directories
    to search and retry, as follows:
    ./configure LIBDIRS="list of directories, separated by spaces"

    Parallel environment not detected \(is this a parallel machine?\).\
    Configured for compilation of serial executables.

    For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
    --------------------------------------------------------------------
    configure: success

    ReplyDelete
  6. if parallel configuration done then >>
    Please check if this is what you expect.

    If any libraries are missing, you may specify a list of directories
    to search and retry, as follows:
    ./configure LIBDIRS="list of directories, separated by spaces"

    Parallel environment detected successfully.\
    Configured for compilation of parallel executables.

    For more info, read the ESPRESSO User's Guide (Doc/users-guide.tex).
    --------------------------------------------------------------------
    configure: success

    ReplyDelete
  7. To confirm the run in the command "mpirun /home/linuxproject/jsh48/qe-7.3.1/bin/pw.x -in"


    output will be >>
    Message from routine get_command_line:
    unexpected argument # 2 :-in

    Program PWSCF v.7.3.1 starts on 31May2024 at 13:50:14

    This program is part of the open-source Quantum ESPRESSO suite
    for quantum simulation of materials; please cite
    "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
    "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
    "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
    URL http://www.quantum-espresso.org",
    in publications or presentations arising from this work. More details at
    http://www.quantum-espresso.org/quote

    Parallel version (MPI), running on 2 processors

    MPI processes distributed on 1 nodes
    122 MiB available memory on the printing compute node when the environment starts

    Waiting for input...

    ReplyDelete
  8. for installation in xubuntu-minimal, run the following commands also:

    sudo apt-get install gfortran
    sudo apt-get install git
    sudo apt-get install libfftw3-dev
    sudo apt-get install libblas-dev liblapack-dev
    sudo apt-get install libopenmpi-dev libscalapack-mpi-dev
    sudo apt-get install openmpi-bin openmpi-doc libopenmpi-dev
    sudo apt-get install build-essential


    ./configure
    make all

    or

    ./configure --enable-openmpi
    make all

    ReplyDelete
  9. export PATH="$PATH:/home/mokarram/nanomat/qe-6.6/bin/"

    ReplyDelete

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