Gaussian/fr: Difference between revisions

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Voici un exemple d'un script g16.
Voici un exemple d'un script g16.
Remarquez que pour assurer la cohérence, les fichiers portent le même nom avec des extensions différentes (name.sh, name.com, name.log).
{{File
{{File
|name=mysub.sh
|name=mysub.sh
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#SBATCH --cpus-per-task=16    # No. of cpus for the job as defined by %nprocs in the name.com file
#SBATCH --cpus-per-task=16    # No. of cpus for the job as defined by %nprocs in the name.com file
module load gaussian/g16.b01
module load gaussian/g16.b01
g16 < name.com >& name.log    # g16 command, input: name.com, output: name.log by default
g16 < name.com               # <div class="mw-translate-fuzzy">
g16 command, input: name.com, output: name.log by default
</div>
}}
}}
====Soumettez la tâche====
====Soumettez la tâche====
  sbatch mysub.sh
  sbatch mysub.sh
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