VERSION matters

• Register and find a version to download from this site.

• Check out the MPI version required by the ORCA to download.
  

• Go to this site to download the required MPI package.

For the record, I am currently using ORCA 4.2.1 with MPI 2.1.6.

Where to install MPI and ORCA?

We present a way to install both software without root permission.

Install MPI under $HOME/.local

• ./configure --prefix=$HOME/.local
• make -j 4
• make install

Install ORCA under $HOME/.local/share

zstd???

If you have downloaded the .zst package from ORCA website, you also need to install the zstd package that decompresses the file. zstd is a compression software developed by Facebook that runs on a lossless compression algoritm with a great compression rate.

• On fedora, dnf install zstd
• On Ubuntu, apt install zstd

Install ORCA

• tar -I zstd -xvf /your/orca/package.zst
• mkdir -p $HOME/.local/share
• mv /your/orca/package $HOME/.local/share

Set up environment variables

function init_orca {
    export LD_LIBRARY_PATH="$HOME/.local/lib:$LD_LIBRARY_PATH"
    export LD_LIBRARY_PATH="$HOME/.local/share/orca_4.2.1:$LD_LIBRARY_PATH"
    export OMPI_MCA_btl=vader,self
    export PATH="$HOME/.local/bin:$PATH"
    export PATH="$HOME/.local/share/orca_4.2.1:$PATH"
}

• Run init_orca before you run ORCA program.

MacOS, huh…

Environment variable like LD_LIBRARY_PATH doesn’t help orca*mpi binaries to access the correct library file /Users/scott/.local/lib/libmpi.40.dylib.

It turns out there is a tool – install_name_tool that can redirect the path for dynamic library.

ls *mpi | xargs -I {} -n 1 install_name_tool -change /opt/openmpi-3.1.4/lib/libmpi.40.dylib /Users/scott/.local/lib/libmpi.40.dylib {}

Sites for more information

• ORCA input library
• ORCA FAQ