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ORCA

ORCA is an ab initio quantum chemistry package which provides methods in the field of electronic structure theory, including density functional- as well as correlated wave function-based methods.

Access

Usage of ORCA requires registration with the  ORCA Forum. In general the head of the research group should register and then forward the confirmation email to us.  We will then enable access to ORCA for the group.  If you are not a member of a registered group, you cannot use ORCA on our system.

Example Job Script

#!/bin/bash
##BATCH --job-name=orca_job
#SBATCH --ntasks=4
#SBATCH --time=5-00:00:0
#SBATCH --mem-per-cpu=500
#SBATCH --nodes=1
#SBATCH --partition=main
#SBATCH --qos=standard
#SBATCH --mail-type=FAIL,BEGIN,END

# Name of input file

INPUT=$1

# Adjust nprocs/NPROCS
#
# WARNING: If your input file does not contain a line which specifies
# the number of processes of the form, say
#
#  %PAL nprocs 8
#
# then the following will NOT cause the value from the job script to
# be used by ORCA

sed -ir "s/nprocs\s+[0-9]+/nprocs $SLURM_NTASKS/i" $INPUT.inp

# Load module - always specify the exact version

module load ORCA/5.0.4-gompi-2022b

# Create the scratch directory

export SCRATCHDIR=/scratch/$USER/orca/tmp.$SLURM_JOBID
if [ -d $SCRATCHDIR ]; then
  echo "$SCRATCHDIR exists; double job start; exit"
  exit 1
fi

mkdir -p $SCRATCHDIR

# Define the project directory

export PROJECT=`pwd`

set -e

# Define function to clean up after error

function catch_err {
if grep -q "ORCA TERMINATED NORMALLY" $INPUT.out
then
  cp $SCRATCHDIR/* $PROJECT
else
  mkdir $PROJECT/failed
  cp $SCRATCHDIR/* $PROJECT/failed
fi
}

# Catch errors (signal EXIT), interrupts (signal INT), and kills (signal TERM)

trap catch_err EXIT INT TERM

# Copy Inputs to SCRATCHDIR and run ORCA job

cp -f $PROJECT/* $SCRATCHDIR
touch $PROJECT/$SLURM_NODELIST
cd $SCRATCHDIR

orcarun=`which orca`
$orcarun $INPUT.inp > $INPUT.out

# Check if run was successful and copy stuff back

trap - EXIT

Keywords