Gaussian 09
Gaussian 09 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 09 is licensed for a wide variety of computer systems. All versions of Gaussian 09 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.
For parallel version you need also to provide %nproc=value in your guaissian model. Where value is the number of cores requested in SGE script.
Utilisation de Gaussian 09
Exemple de script SGE
- gaussian.sge
#!/bin/bash -l ## Nom du job #$ -N jobgaus ### nombre de processeurs. A spécifier aussi dans le fichier ### d'input avec l'option "%NprocShared=..." #$ -pe openmp 4 ### Exporter les variables shell #$ -V ### On demande 2G de mémoire par exemple ### a adapter selon les besoins #$ -l h_vmem=2G ### Nom des fichiers de sortie #$ -o $JOB_NAME.$JOB_ID.out ### Adapter ces informations au calcul # Nom du modele Gaussian ### A dapter MODEL_NAME="h2o_gaussian" module load gaussian ### TRES IMPORTANT export GAUSS_SCRDIR=$TMPDIR # Lancement du job Gaussian echo "Starting GAUSSIAN run at" `date` echo "g09 < $MODEL_NAME.com > $MODEL_NAME.log" time g09 < $MODEL_NAME.com > $MODEL_NAME.log echo "Finished GAUSSIAN run at" `date`
