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Dalton: Difference between revisions
→Example 2: dft_rspexci_sym.dal
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#SBATCH --nodes=1 | #SBATCH --nodes=1 | ||
#SBATCH --ntasks-per-node= | #SBATCH --ntasks-per-node=4 | ||
#SBATCH --mem-per-cpu=3500M | #SBATCH --mem-per-cpu=3500M | ||
#SBATCH --time=00-30:00 | #SBATCH --time=00-30:00 | ||
# Load the module: | # Load the module: | ||
module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | module load nixpkgs/16.09 intel/2016.4 openmpi/2.0.2 dalton/2017-alpha | ||
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dltonlaun=dalton | dltonlaun=dalton | ||
dltonexec=dalton.x | dltonexec=dalton.x | ||
daltoninput= | daltoninput=dft_rspexci_sym.dal | ||
daltonmol=H2O_cc- | daltonmol=H2O_cc-pVDZ_sym.mol | ||
# Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS} | # Set the number of cores DALTON_NUM_MPI_PROCS to ${SLURM_NTASKS} | ||