ORCA 6.0.0

Basic Information

Installation

Tested on (Requirements)

  • OS base: Rocky Linux (x86_64) \(\boldsymbol{\ge}\) 8

  • OpenMPI \(\boldsymbol{\ge}\) 4.1.6

Build process

After solving the previously mentioned dependencies, you can proceed with the installation of ORCA.

1. Download the latest version of the software (Source code - tar.gz) (https://orcaforum.kofo.mpg.de/index.phphttps://orcaforum.kofo.mpg.de/index.php). To transfer the file to the cluster, use the scp command in a Linux environment or the WinSCP program on Windows.:

Note

You need to create an account in the forum to download the software. It is not possible to download the file using wget, so it needs to be transferred to the cluster.

cd /path/to/file/of/orca
scp ./orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.run your_user@apolo.eafit.edu.co:/home/your_user/path/destination

  1. Extaact the file and move it to the installation directory:

cd /path/to/file/of/orca
tar -xvf orca_6_0_0_linux_x86-64_avx2_shared_openmpi416.tar.xz
sudo sudo mkdir -p /share/apps/orca/6.x.x/gcc-11.2.0_openmpi/
sudo mv ./orca_6_0_0_linux_x86-64_avx2_shared_openmpi416/* /share/apps/orca/6.x.x/gcc-11.2.0_openmpi/

Module

Create and place the needed module file. Create a file with the following content:

#%Module1.0#####################################################################
##
## modules orca6.0.0_gcc-11.2.0_openmpi
##
## /share/apps/orca/6.0.0/gcc-11.2.0_openmpi
##

proc ModulesHelp { } {
    puts stderr "\t6.0.0gcc-11.2.0_openmpi - sets the Enviroment for ORCA in \
    \n\tthe share directory /share/apps/modules/orca/6.0.0_gcc-11.2.0_openmpi\n"
}

module-whatis "\n\n\tSets the enviroment for ORCA\
            \n\tbuilt with gcc-11.2.0\n"

#for TCL script use only
set       topdir     /share/apps/orca/6.0.0/gcc-11.2.0_openmpi
set       version    6.0.0
set       sys        x86_64-redhat-linux

conflict orca

module load intel/2022_oneAPI-update1
module load openmpi/5.0.3_gcc-11.2.0

prepend-path    PATH                    $topdir
prepend-path    LD_LIBRARY_PATH         $topdir
prepend-path    LD_RUN_PATH             $topdir/lib
prepend-path    LIBRARY_PATH            $topdir/lib

Testing (Usage)

Here’s an example SLURM script to test the installation. This script will submit a simple job that runs ORCA with a water molecule input file.

water-parallel.inp
! B3LYP def2-SVP  Opt PAL4

# My first ORCA calculation

*xyz 0 1
O        0.000000000      0.000000000      0.000000000
H        0.000000000      0.759337000      0.596043000
H        0.000000000     -0.759337000      0.596043000

*
slurm.sh
#!/bin/bash

#SBATCH --partition=learning                   # Partition
#SBATCH --nodes=1
#SBATCH --ntasks=4                            # Number of tasks (processes)
#SBATCH --time=1:00:00                            # Walltime
#SBATCH --job-name=test_ORCA                    # Job name
#SBATCH --output=%x_%j.out                      # Stdout (%x-jobName, %j-jobId)
#SBATCH --error=%x_%j.err                       # Stderr (%x-jobName, %j-jobId)
#SBATCH --mail-type=ALL                         # Mail notification
#SBATCH --mail-user=your_user@eafit.edu.co       # User Email

##### ENVIRONMENT CREATION #####
module load orca


##### JOB COMMANDS ####
$(which orca) ./water-parallel.inp

Resources

Authors