This guide leads to the setup openmpi in paramshakti supercomputing facility in user’s own account


gcc, g++, and gfortran compiler

In paramshakti try this

module avail | grep gcc

This will output all the available gcc versions. Load the latest (preferably) version or any other depending on your requirement. I loaded gcc 10.2.0

module load compiler/gcc/10.2.0

Getting the Program

Goto the openmpi website. Register yourself if you are new or login. Download the required version for Linux x86 and copy it to your account. Now create a apps/ directory inside your home and move the tar file there and untar it. I am writing this tutorial for openmpi v 4.1.1.

mkdir -p ~/apps
mv  ~/apps
cd ~/apps
tar -xzvf openmpi-4.1.1.tar.gz

This will create a directory openmpi-4.1.1. It amy be different depending upon the version. Now create an installation directory. I created with the name openmpi411 and copy the path to this directory. For my case the path will be /home/<username>/apps/openmpi411

Now go to the openmpi-4.1.1 directory and follow the code below

cd openmpi-4.1.1
./configure --prefix=/home/<username>/apps/openmpi411 CC=gcc CXX=g++ F77=gfortran FC=gfortran
make -j10
make install

This will take some time. If it’s finished then the installation is successfully, otherwise check the error log for details. After finishing this go to openmpi411 directory. You wil find several directories, bin, lib, etc, include, share.

Next step is to create a modulefile for openmpi 4.1.1.

Module File setup

Packages in paramshakti are usually maintained by using the module system. You can easily maintain multiple version of same/different packages with this system. First create a modulefiles directory inside your \home

mkdir -p ~/modulefiles/openmpi
cd ~/modulefiles/openmpi

create a file with your preferred name e.g 411 (usually same with the openmpi version)

Here is a sample modulefile(411)

## ORCA modulefile
proc ModulesHelp { } {

puts stderr "\tAdds OPENMPI to your environment"

module-whatis   "Adds OPNMPI to your environment"

module try-add compiler/gcc/10.2.0

set openmpiversion  4.1.1
set MPI_HOME    /home/17cy91r04/apps/openmpi411

prepend-path    LD_LIBRARY_PATH /home/<username>/apps/openmpi411/lib
prepend-path    PATH /home/<username>/apps/openmpi411/bin

Modify these variables according to your account

Now modulefile for openmpi is created and module path needs to be set in the environment ~/.bashrc

open ~/.bashrc file with an editor and paste this

export MODULEPATH=$MODULEPATH:/home/<username>/modulefiles

save it and source it

source ~/.bashrc

try this in command line

module load openmpi/411

if no error is coming out try

$ which mpirun

it should print out

$ ~/apps/openmpi411/bin/mpirun

Congratulation !! You have successfully installed ORCA in your account.


If anything goes wrong, you have find what is the problem and after fixing the issue you have to follow all the steps from configure step. Before configuring do make clean first, otherwise it will take the old configuration setup.

Still having problem ? Don’t worry, create an issue with proper error output here.

We are happy to help!!



  • saikat R