Install ORCA 5.0.4 on Gentoo
Note: This guide describes how to install ORCA 5.0.4 on a Gentoo Linux system. This process involves installing OpenMPI with the Fortran use flag enabled and configuring ORCA for use.
Reference: This guide is inspired by Zhe Wang's original installation instructions available here.
Contents
- Download necessary packages
- Install OpenMPI
- Install ORCA 5.0.4
1. Download necessary packages
- Download the ORCA package from the ORCA homepage. For this guide, we use the dynamically linked version named
orca_5_0_4_linux_x86-64_shared_openmpi.tar.xz
.
2. Install OpenMPI
To enable parallel running of ORCA, OpenMPI needs to be installed with the Fortran use flag.
- Ensure the
fortran
USE flag is enabled in your/etc/portage/package.use
:
echo "sys-cluster/openmpi fortran" | sudo tee -a /etc/portage/package.use/openmpi
- Open a terminal and execute the following command to install OpenMPI:
sudo emerge --ask openmpi
3. Install ORCA 5.0.4
- Unzip the ORCA install file:
tar -Jxvf orca_5_0_4_linux_x86-64_shared_openmpi.tar.xz
- Rename the ORCA folder (default name is too long):
mv ./orca_5_0_4_linux_x86-64_shared_openmpi ./orca504
- Add the following environment variables to
~/.bash_profile
:
export PATH=/home/thaison/orca504:$PATH
export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:/home/thaison/orca504
alias orca='/home/thaison/orca504/orca'
- Source the
~/.bash_profile
to apply the changes:
source ~/.bash_profile
- Verify the ORCA installation by running:
orca
If ORCA starts without issues, the installation is successful.