Scripts and installation process for the deployment of parallelized quantum chemistry program ORCA on Linux-x64 computers. Also works on WSL Debian or Ubuntu.

For ORCA version 4/5

Tested to work under Ubuntu LTS 22.04, Debian 11 and WSL-Debian under Windows 11 with ORCA version up to 5.0.4 using OpenMPI 4.1.1, with modern AMD and Intel x64 CPUs.

I tried to use the static-linked binary version but it crashed into a segfault without any meaningful error message, so we have to use the shared-library version here.

0. Take note of the version number of the ORCA package you want to use, along with the OpenMPI version against which it is compiled.

1. Make sure you have sudo privileges. Download and install openmpi-4.1.1 (or any other specific version ORCA is compiled against) from source. Change the directory names as necessary:

    cd /tmp
    wget https://download.open-mpi.org/release/open-mpi/v4.1/openmpi-4.1.1.tar.gz
    tar xvf openmpi-4.1.1.tar.gz
    cd openmpi-4.1.1
    ./configure --prefix=/opt/orca-5.0.3/openmpi-4.1.1
    make all
    mkdir -p /opt/orca-5.0.3
    sudo make install
   

2. While it is compiling, open your web browser and go to https://orcaforum.kofo.mpg.de/app.php/dlext/ (login required) to download ORCA 4.x.x or 5.x.x, choosing the shared-library version compiled against the above version of OpenMPI (e.g. OMPI 4.1.1 for ORCA 5.0.3; OMPI 3.1.4 for ORCA 4.2.1). Extract it to the desired installation directory. (Here I use /opt/orca-5.0.3.)

    cd /opt
    sudo tar xvf ~/Downloads/orca_5_0_3*.tar.xz
    sudo mv orca_5_0_3* orca-5.0.3
   

3. Download the orcainit4 or orcainit5 script from this repo to your computer and put it wherever you think appropriate (I just put it in the same directory as ORCA). Edit the initial part of the script, such that the $orca_path and openmpi_path variables contain the correct paths for your ORCA and OpenMPI installations, for example:

    orca_ver=5.0.3
    openmpi_ver=4.1.1
    orca_path=/opt/orca-${orca_ver}
    openmpi_path=${orca_path}/openmpi-${openmpi_ver}
   

4. Source (in a bash, zsh, fish, etc. shell) the script.

    source /opt/orca-5.0.3/orcainit5
   

5. Test provided sample ORCA jobs. Make sure it works with openmpi parallelism.

    cd test
    orca test1-1proc.orca test2-2procs.orca
   

6. Now you are ready to go. Just remember to source orcainit5 again each time you start a new shell. Note that, like the example above, you can give it multiple input files. They will be run sequentially.

    orca [your job file 1] [your job file 2] ...
   

Bonus: janpa_orca is a helper script to use JANPA with ORCA. Put it in the same folder as your JANPA .jar files, and edit it to point to the correct paths for JANPA and ORCA. Source this script, and you can just run janpa_orca myOrcaJobName.orca (provided the ORCA job has already been completed) to automate the JANPA analysis.

For ORCA version 3 (Not tested or updated anymore).

Tested to work on Debian 8 and CentOS 7, with ORCA 3.0.3.

1. ORCA 3.0.3 requires OpenMPI 1.6.5 for multithreaded computing. Download openmpi-1.6.5 source code:

    wget http://www.open-mpi.org/software/ompi/v1.6/downloads/openmpi-1.6.5.tar.gz
   

2. Configure and install OpenMPI 1.6.5:

    tar xvf openmpi-1.6.5.tar.gz
    cd openmpi-1.6.5
    ./configure --prefix=/usr/local/lib/openmpi-1.6.5
    make all 
    sudo make install
   

   Make sure that files are installed to /usr/local/lib/openmpi-1.6.5/

3. Download ORCA files from the website: https://orcaforum.cec.mpg.de/ .
   Extract the files to target directory (e.g. /opt/orca-3.0.3).

    mkdir /opt/orca-3.0.3
    cd /opt/orca-3.0.3
    tar xvf [orca archive file location]/orca_3_0_3_linux_x86-64.tbz
   

4. Edit the orca_path line in the orcainit3 script such that it points to the path of the ORCA installation.

    orcapath="[Insert your ORCA path here.]"
    sed -i "s:/opt/orca-3.0.3:${orcapath}:g" orcainit3
   

5. Using bash or a compatible shell, source the orcainit3 script to set the proper ORCA and OpenMPI in enviromental variables:

    source orcainit3
   

6. Test single-core and multi-core ORCA calculations:

    cd test
    orca test1-1proc.orca
    less test1-1proc.orca.log
    orca test2-2procs.orca
    less test2-2procs.orca.log
   

7. Now you are ready to run ORCA:

    orca JOBNAME
    less JOBNAME.log