CFOUR

#!/bin/bash --login
 
###################################################################################################
# WARNING: Please adapt all relevant parameters so that they fit the requirements of your job(s). #
###################################################################################################
 
# #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 CFOURJOB              # 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 CFOUR module
module use /home/units/Fak_II/chemie/modules
module add quantenchemie/cfour/1.2
 
 
# running CFOUR in serial and parallel mode
srun xcfour