Siesta

Program description:
SIESTA is an ab-initio calculation code that uses the electron density functional (DFT) approximation and the pseudopotential method. This software uses a database of atomic orbitals. SIESTA allows you to calculate the band structure, magnetic properties, optimal geometry of the unit cell, implementation of molecular dynamics and much more.

Versions:

Name: Siesta
Version: 4.0
Platform: x86_64
Category: Applications/Engineering
URL: http://icmab.cat/leem/siesta/

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 siesta/4.0-impi-5.0.3_icc-15.0.3

# Set the $TMPDIR variable
export TMPDIR="/tmp/lustre_shared/${USER}/${SLURM_JOBID}"

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

# We set auxiliary variables
INPUT_DIR="input"
INPUT_FILE1="h2o.fdf"
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

# Header

cat << EOF
-------------------------------------------------- ---------------

Start of calculations [$(date)]
EOF

cat << EOF
-------------------------------------------------- ---------------
Support: support-hpc@man.poznan.pl
-------------------------------------------------- ---------------
Variables
-------------------------------------------------- ---------------
SLURM: qsub is running on $SLURM_SUBMIT_HOST
SLURM: working directory is $SLURM_SUBMIT_DIR
SLURM: job identifier is $SLURM_JOBID
SLURM: node file is $SLURM_JOB_NODELIST
EOF

# We do the calculations
mpirun siesta < ${INPUT_FILE1} > ${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:Siesta input.zip