ORCA

This guide deal with setup ORCA package in paramshakti supercomputing facility in user’s own account

Getting the Program

Goto the orca forum website. Register yourself if you are new or login. Download the preferred 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.

mkdir -p ~/apps
mv orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz ~/apps
cd ~/apps
tar -xvf orca_4_2_1_linux_x86-64_shared_openmpi314.tar.xz

Installation

ORCA is distributed as precompiled binary files. So there is nothing to install other than the environment paths.

To run ORCA in parallel it requires OpenMPI package library. So either you have to load OpenMPI by module system in paramshakti (easy way!!) or you have to install OpenMPI. Please visit the OpenMPI installtion for building it from source. In this tutorial we will use the pre-installed OpenMPI library in paramshakti for ORCA. The supported MPI version are usually mentioned in the orca folder name when you extract it e.g orca_4_2_1_linux_x86-64_shared_openmpi314 means ORCA version is 4.2.1 and supported OpenMPI version is 3.1.4

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/orca
cd ~/modulefiles/orca

create a file with your preferred name e.g 421 (usually same with the orca version)

Here is a sample modulefile(421)

#%Module1_0
## ORCA modulefile
##
proc ModulesHelp { } {

        puts stderr "\tAdds ORCA to your environment"
}

module-whatis   "Adds ORCA to your environment"
module try-add compiler/gcc/8.3.0
module try-add openmpi3/3.1.4

setenv ORCAPATH /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314

prepend-path    PATH    /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314
prepend-path    LD_LIBRARY_PATH /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314

Note

  • module try-add will load the gcc (version 8.3.0) and openmpi (version 3.1.4) these two are pre-installed.

  • setenv ORCAPATH path to your orca directory. In this case it is located under apps subdirectory inside the \home

  • prepend-path usually the same directory required for ORCA

Modify these variables according to your account

Now modulefile for ORCA 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 orca/421

if no error is coming out try

$ which orca

it should print out

$ /home/<username>/apps/orca_4_2_1_linux_x86-64_shared_openmpi314/orca

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

Follow the same steps if you want to install a different version Create a new module file in the same location and add the paths accordingly. Also, don’t forget to load the new version in the submit script.

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

We are happy to help!!

Submit Script for SLURM in paramshakti

It’s time to test the ORCA Program.

Go to your scratch directory and submit a test job. Here is a sample submit script.

#!/bin/bash
#SBATCH -J orca-testjob     # name of the job
#SBATCH -p standard-low     # name of the partition: available options "standard, standard-low, gpu, hm"
#SBATCH -n 16                   # no of processes or tasks
#SBATCH -t 1:00:00          # walltime in HH:MM:SS, Max value 72:00:00

#list of modules you want to use, for example
module load orca/421
#name of the executable
exe=$ORCAPATH/orca
#run the application
$exe opt.inp >& result.out
Date

17.12.2021

Authors

  • saikat R