ORCA

#!/bin/bash --login
 
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# WARNING: Please adapt all relevant parameters so that they fit the requirements of your job(s).                                                                                             #
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# #SBATCH -o %x.%j.%N.out  # for debugging purposes: redirect SLURM's stdout (please see man 1 sbatch for explanation of replacement symbols)
# #SBATCH -e %x.%j.%N.err  # for debugging purposes: redirect SLURM's stderr (please see man 1 sbatch for explanation of replacement symbols)
 
#SBATCH -J ORCAJOB              # job name (please change)
#SBATCH -n 1                    # total number of tasks/cores for your job
#SBATCH --hint=nomultithread     # IMPORTANT: hyper-threading is activated; switch off and attribute whole core to task
# #SBATCH --ntasks-per-node=1   # number of tasks per node
#SBATCH -N 1                    # number of nodes
# #SBATCH -p smp                # partition the job gets scheduled: standard (default), smp, gpu (uncomment, if you want your job to run on hosts in SMP partition)
#SBATCH --time=00:15:00         # job run (wall clock) time in HH:MM:SS
#SBATCH --mem=4GB               # amount of resident main memory PER NODE(!)
# #SBATCH --mem-per-cpu=1GB     # amount of resident main memory PER CORE(!) (set only, if needed)
 
# #SBATCH --mail-type=END       # if your want to receive notifications about job status (cf. man 1 sbatch)
# #SBATCH --mail-user=username
 
 
# loading ORCA module
module use /home/units/Fak_II/chemie/modules
module add chemistry/orca/4.1.2
 
 
# running ORCA in serial mode
# orca [name_of_input_file]
 
# running ORCA in parallel mode
srun --hint=nomultithread -n ${SLURM_NTASKS} -E orca [name_of_input_file]