Abinit

Program description: ABINIT is a package whose program allows you to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (solid and periodic molecules) within the Density Functional Theory (DFT). ABINIT also includes options to optimize geometry by DFT forces and stresses or perform molecular dynamics simulations

Versions:

        Name:           Abinit
        Version:        7.4.3
        Platform:       x86_64
        Category:       Applications/Science
        URL             http://www.abinit.org

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 abinit

# 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="tbase1_x.files"
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
abinit < ${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

Below are the files that should be in the input directory.
File:Abinit input.zip