To use Dalton, load the dalton module with the command
$ module load dalton/2020
For more details on using modules see our software applications guide.
Here is an example of running a Dalton input deck under the PBS queueing system.
The jobscript is called dalton_job.sh
and will run a job with input decks input.dal
and input.mol
on 4 CPUS, requiring 4 GiB of memory, and 20 GiB of scratch for integrals and temporary files.
Not all jobs will run in parallel. Please check the manual.
#!/bin/bash #PBS -l ncpus=4 #PBS -l walltime=24:00:00 #PBS -l mem=4Gb #PBS -l jobfs=20gb #PBS -l wd # Load module, always specify version number. module load dalton/2020 # Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job # needs access to `/scratch/ab12/` and `/g/data/yz98/` dalton -N $PBS_NCPUS -o output input
To submit the job to the PBS queueing system, issue the command
$ qsub dalton_job.sh