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Available Versions of OpenMolcas

Version

Module

Available on

23.06-intel-2022a

chem/OpenMolcas/23.06-intel-2022a

Noctua 2

22.10-intel-2022a

chem/OpenMolcas/22.10-intel-2022a

Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

...

Code Block
languagebash
#!/usr/bin/env bash
#SBATCH --nodes=1
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=1
#SBATCH --job-name=caffeine
#SBATCH --time=00:30:00
#SBATCH --partition=normal

module reset
module load chem/OpenMolcas/2223.1006-intel-2022a

pymolcas -np ${SLURM_NTASKS} -nt ${SLURM_CPUS_PER_TASK} caffeine.input

...