hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:intranode

Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

Link zu dieser Vergleichsansicht

Beide Seiten der vorigen Revision Vorhergehende Überarbeitung
Nächste Überarbeitung		 Vorhergehende Überarbeitung
hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:intranode [2019/05/09 18:52] – kraushpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:intranode [2020/02/19 20:04] (aktuell) – kraus
Zeile 1: Zeile 1:
 +====== Intranode jobs (SMP) ======
  
 +
 +<code bash gaussian_smp_job>
 +#!/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 GAUSSIANJOB              # 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 Gaussian16 module
 +module use /home/units/Fak_II/chemie/modules/chemistry
 +module load gaussian/g16/A03
 +
 +# launching the SMP wrapper script
 +# output is written to file with extension .log
 +# Link0 directives %NProcShared and %Mem need not to be given within the input file
 +g16smp -l [input_file]
 +</code>
 +
 +
 +\\
 +<WRAP rightalign>
 +date of revision: 07-24-2019 © kraus
 +</WRAP>