38,907
edits
Gaussian/fr: Difference between revisions
Jump to navigation
Jump to search
Updating to match new version of source page
No edit summary |
(Updating to match new version of source page) |
||
| Line 16: | Line 16: | ||
Nous pourrons alors vous donner accès à Gaussian. | Nous pourrons alors vous donner accès à Gaussian. | ||
<div class="mw-translate-fuzzy"> | |||
==Utiliser Gaussian sur Graham== | ==Utiliser Gaussian sur Graham== | ||
Les versions g16.a03, g09.e01 et g03.d01 sont installées sur la nouvelle grappe Graham et sont disponibles via le système de modules. Chargez la version que vous voulez utiliser tel qu'indiqué dans le script mysub.sh ci-dessous. | Les versions g16.a03, g09.e01 et g03.d01 sont installées sur la nouvelle grappe Graham et sont disponibles via le système de modules. Chargez la version que vous voulez utiliser tel qu'indiqué dans le script mysub.sh ci-dessous. | ||
</div> | |||
===Soumettre des tâches=== | ===Soumettre des tâches=== | ||
| Line 41: | Line 43: | ||
#SBATCH --time=02-00:00 # expect run time (DD-HH:MM) | #SBATCH --time=02-00:00 # expect run time (DD-HH:MM) | ||
#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. | module load gaussian/g16.b01 | ||
G16 name.com # G16 command, input: name.com, output: name.log | G16 name.com # G16 command, input: name.com, output: name.log | ||
}} | }} | ||
| Line 63: | Line 65: | ||
#SBATCH --time=02-00:00 # expect run time (DD-HH:MM) | #SBATCH --time=02-00:00 # expect run time (DD-HH:MM) | ||
#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. | module load gaussian/g16.b01 | ||
g16 < name.com >& name.log # g16 command, input: name.com, output: name.log by default | g16 < name.com >& name.log # g16 command, input: name.com, output: name.log by default | ||
}} | }} | ||
| Line 75: | Line 77: | ||
Puis, utilisez | Puis, utilisez | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.b01 | ||
|G16 g16_test2.com # G16 saves runtime file (.rwf etc.) to /scratch/yourid/93288/ | |G16 g16_test2.com # G16 saves runtime file (.rwf etc.) to /scratch/yourid/93288/ | ||
}} | }} | ||
| Line 81: | Line 83: | ||
ou | ou | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.b01 | ||
|g16 < g16_test2.com >& g16_test2.log & # g16 saves runtime file to /localscratch/yourid/ | |g16 < g16_test2.com >& g16_test2.log & # g16 saves runtime file to /localscratch/yourid/ | ||
}} | }} | ||