Install ORCA 5 on Linux Machine
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
(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
:
(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
Enjoy Reading This Article?
Here are some more articles you might like to read next: