hpc:hpc_tubit:slurm_usage:packages_jobscript:quantenchemie:cfour

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hpc:hpc_tubit:slurm_usage:packages_jobscript:quantenchemie:cfour [2019/08/26 20:00] – kraushpc:hpc_tubit:slurm_usage:packages_jobscript:quantenchemie:cfour [2019/08/26 20:01] (aktuell) – kraus
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 +====== CFOUR ======
  
 +<code bash cfourjob>
 +#!/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
 +</code>
 +
 +\\
 +<WRAP rightalign>
 +date of revision: 08-26-2019 © kraus
 +</WRAP>