Note: ORCA got it major update to 5.0.0 on July, 1st, 2021. Many new features are introduced, especially the new SHARK module. This blog will give an instruction on how to install ORCA on a Linux computer.

Contents

• 1. Download necessary packages
• 2. Install OpenMPI
• 3. Install ORCA 5

1. Download necessary packages

(1) Download ORCA package from ORCA homepage, here I install the dynamically linked version, the name is ORCA 5.0.0, Linux, x86-64, shared-version, .tar.xz.

(2) Parallel running of ORCA relies on the OpenMPI 4.1.1, download the installer from OpenMPI homepage. I used the openmpi-4.1.1.tar.bz2 file.

2. Install OpenMPI

For running ORCA in serial, skip this step.

(1) Execute following commands:

tar -xjf openmpi-4.1.1.tar.bz2
cd openmpi-4.1.1
./configure --prefix=/home/wangzhe/openmpi411
                                    # OpenMPI will be installed in 
                                    #  /home/wangzhe/openmpi411
make -j8         # Use 8 CPU cores to compile
make install

(2) Add following environmental variables to ~/.bashrc:

export PATH=/home/wangzhe/openmpi411/bin:$PATH
export LD_LIBRARY_PATH=/home/wangzhe/openmpi411/lib:$LD_LIBRARY_PATH

(3) Execute mpiexec -V to check the installation was succeeded or not.

3. Install ORCA 5

(1) Unzip the install file:

tar -Jxvf orca_5_0_0_linux_x86-64_shared_openmpi411.tar.xz

(2) Rename the ORCA folder (default name is too long):

mv ./orca_5_0_0_linux_x86-64_shared_openmpi411 ./orca500

(3) Add following variables to ~/.bashrc:

export PATH=/home/wangzhe/orca500:$PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/wangzhe/orca500
alias orca='/home/wangzhe/orca500/orca'

(4) Re-enter the terminal window, execute orca to run ORCA 5.0.0.

2023-01-06 Update

If No network interfaces were found for out-of-band communications error occured when no network connection, add following command to /etc/openmpi-mca-params.conf file in the OpenMPI folder:

oob_tcp_if_include = lo