Orca

Orca

Orca is available on the Inula
cluster It is available in the following version:

Name: Orca
Version: 3.0.3
Platform: x86_64
Category: Applications/Scientific
URL https://orcaforum.cec.mpg.de/
Provides: orca

Below is how to load the module into the software:
Module loading reference

Sample SLURM runtime script:

#!/bin/bash
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=4
#SBATCH --mem=4gb
#SBATCH --time=01:00:00


# Set paths or load appropriate modules
module load orca

# Set the $TMPDIR variable
export TMPDIR=$HOME/grant_$SLURM_JOB_ACCOUNT/scratch/$USER/$SLURM_JOB_ID

# We set application variables
export SCR=${TMPDIR}

# We set auxiliary variables
INPUT_DIR="input"
INPUT_FILE="orca.in"
OUTPUT_DIR="output"
OUTPUT_FILE="OUTPUT"

# Create a temporary directory
mkdir -p ${TMPDIR}

# Copy the input data to the directory pointed to by the $TMPDIR variable
cp ${SLURM_SUBMIT_DIR}/${INPUT_DIR}/* ${TMPDIR}

# Go to the $TMPDIR directory
cd $TMPDIR

# We do the calculations
orca ${INPUT_FILE} > ${OUTPUT_FILE}

# Footer
cat << EOF
-------------------------------------------------- ---------------

End of calculations [$(date)].

-------------------------------------------------- ---------------
EOF

# We finish the calculations, copy the contents of the $TMPDIR/output directory
# to the directory from which the job was queued.
mkdir $SLURM_SUBMIT_DIR/${OUTPUT_DIR}
cp -r $TMPDIR/* $SLURM_SUBMIT_DIR/${OUTPUT_DIR}/

# Clear working directory
rm -rf $TMPDIR

A sample data file to be placed in the input directory:

orca.in

! B3LYP def2-SVP Opt
# 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
*