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Nous pourrons alors vous donner accès à Gaussian. | Nous pourrons alors vous donner accès à Gaussian. | ||
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==Utiliser Gaussian sur Graham et Cedar== | ==Utiliser Gaussian sur Graham et Cedar== | ||
Les versions g16.b01, g16.a03, g09.e01 et g03.d01 sont installées sur Graham et Cedar et sont disponibles via des [[Utiliser_des_modules | modules]]. NBO6 est disponible avec g16.b01 et G09.e01. Chargez la version que vous voulez utiliser comme indiqué dans le script mysub.sh ci-dessous. | Les versions g16.b01, g16.a03, g09.e01 et g03.d01 sont installées sur Graham et Cedar et sont disponibles via des [[Utiliser_des_modules | modules]]. NBO6 est disponible avec g16.b01 et G09.e01. Chargez la version que vous voulez utiliser comme indiqué dans le script mysub.sh ci-dessous. | ||
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[name@server $] module spider gaussian | |||
For module commands, please see [[Utiliser des modules/en|Using modules]]. | |||
===Soumettre des tâches=== | ===Soumettre des tâches=== | ||
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#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.c01 | ||
G16 name.com # G16 command, input: name.com, output: name.log | G16 name.com # G16 command, input: name.com, output: name.log | ||
}} | }} | ||
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#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.c01 | ||
g16 < name.com # g16 command, input: name.com, output: slurm-<jobid>.out by default | g16 < name.com # g16 command, input: name.com, output: slurm-<jobid>.out by default | ||
}} | }} | ||
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Puis, utilisez | Puis, utilisez | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.c01 | ||
|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/ | ||
}} | }} | ||
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ou | ou | ||
{{Commands | {{Commands | ||
|module load gaussian/g16. | |module load gaussian/g16.c01 | ||
|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/ | ||
}} | }} | ||
=== Restart job === | |||
Gaussian jobs can always be restarted. | |||
The geometry optimization computation can be restarted from the <tt>chk</tt> file as usual. | |||
The one-step computation, such as Analytic frequency calculations, including properties like ROA and VCD with ONIOM; CCSD and EOM-CCSD calculations; NMR; Polar=OptRot; CID, CISD, CCD, QCISD and BD energies, can be restarted from <tt>rwf</tt> file. | |||
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===Exemples=== | ===Exemples=== | ||
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/opt/software/gaussian/version/examples/ | /opt/software/gaussian/version/examples/ | ||
où la version est g03.d10, g09.e01, g16.a03 ou g16.b01. | où la version est g03.d10, g09.e01, g16.a03 ou g16.b01. | ||
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== Erreurs == | == Erreurs == | ||
Vous trouverez la solution à plusieurs erreurs dans [[Gaussian error messages/fr|Gaussian – Messages d’erreur]]. | Vous trouverez la solution à plusieurs erreurs dans [[Gaussian error messages/fr|Gaussian – Messages d’erreur]]. | ||