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Dalton: Difference between revisions
→Example 1
| Line 18: | Line 18: | ||
<tab name="Script"> | <tab name="Script"> | ||
{{File | {{File | ||
|name= | |name=run_dalton_job.sh | ||
|lang="bash" | |lang="bash" | ||
|contents= | |contents= | ||
| Line 24: | Line 24: | ||
#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
#SBATCH --ntasks-per-node= | #SBATCH --ntasks-per-node=4 | ||
#SBATCH -- | #SBATCH --mem-per-cpu=3500M | ||
#SBATCH -- | #SBATCH --time=00-30:00 | ||
echo "Starting run at: `date`" | |||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | |||
dltonlaun=dalton | |||
dltonexec=dalton.x | |||
echo "Running the example: dft_rspexci_nosym.dal" | |||
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_nosym.dal -mol H2O_cc-pVDZ_nosym.mol | |||
echo "Running the example:dft_rspexci_sym.dal" | |||
${dltonlaun} -b ${BASLIB} -N ${SLURM_NTASKS} -dal dft_rspexci_sym.dal -mol H2O_cc-pVDZ_sym.mol | |||
echo "Program finished with exit code $? at: `date`" | |||
}} | }} | ||
</tab> | </tab> | ||