# First time you run a Dalton job?¶

This page contains info aimed at first time users of Dalton on Stallo. Please look carefully through the provided examples. Also note that the job-script example is rather richly commented to provide additional and relevant info.

If you want to run this testjob, copy the input example and the job script example shown below into your test job folder (which I assume you have created in advance).

Dalton needs one molecule file and one input file. For simplicity, we have tarred them together and you may download them here: Dalton files

## Molcas runscrip example¶

#!/bin/bash -l

# Write the account to be charged here
# (find your account number with cost)
#SBATCH --account=nnXXXXk

#SBATCH --job-name=daltonexample

# we ask for 20 cores

# run for five minutes
#              d-hh:mm:ss
#SBATCH --time=0-00:05:00

# 500MB memory per core
# this is a hard limit
#SBATCH --mem-per-cpu=500MB

# Remove percentage signs to turn on all mail notification
#%%%SBATCH --mail-type=ALL

# You may not place bash commands before the last SBATCH directive!

# You can find all installed Dalton installations with:
#   module avail dalton

# Define the input files
molecule_file=caffeine.mol
input_file=b3lyp_energy.dal

# Define and create a unique scratch directory
SCRATCH_DIRECTORY=/global/work/${USER}/daltonexample/${SLURM_JOBID}
mkdir -p ${SCRATCH_DIRECTORY} cd${SCRATCH_DIRECTORY}

# Define and create a temp directory
TEMP_DIR=${SCRATCH_DIRECTORY}/temp mkdir -p${TEMP_DIR}

# copy input files to scratch directory
cp ${SLURM_SUBMIT_DIR}/${input_file} ${SLURM_SUBMIT_DIR}/${molecule_file} ${SCRATCH_DIRECTORY} # run the code dalton -N${SLURM_NTASKS} -t ${TEMP_DIR}${input_file} ${molecule_file} # copy output and tar file to submit dir cp *.out *.tar.gz${SLURM_SUBMIT_DIR}

# we step out of the scratch directory and remove it
cd ${SLURM_SUBMIT_DIR} rm -rf${SCRATCH_DIRECTORY}

# happy end
exit 0


You can also download the runscript file here: Dalton run script

## The runscript example and the input are also on Stallo¶

Type:

cd <whatever_test_folder_you_have> # For instance testdalton
cp -R /global/hds/software/notur/apprunex/dalton/* .


When you have all the necessary files in the correct folders, submit the job by typing:

sbatch job_dalton.sh


Good luck.