faq
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faq [2015/03/20 13:27] admin [How do I submit a Gaussian job?] |
faq [2015/03/20 23:54] admin [How do I submit a Gaussian job?] |
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| A Gaussian SLURM script for a serial (one node) job looks similar to the following tetrafluoromethane example: | A Gaussian SLURM script for a serial (one node) job looks similar to the following tetrafluoromethane example: | ||
| <file bash serial_gauss.slurm> | <file bash serial_gauss.slurm> | ||
| - | #!/bin/bash | + | #!/bin/bash |
| - | ################################## | + | ################################## |
| - | #SBATCH -J CF4 | + | #SBATCH -J CF4 |
| - | #SBATCH -p sgi | + | #SBATCH -p sgi |
| - | #SBATCH -t 0-0:15 | + | #SBATCH -t 0-0:15 |
| - | #SBATCH -N 1 | + | #SBATCH -N 1 |
| - | #SBATCH -n 4 | + | #SBATCH -n 4 |
| - | #SBATCH --mem=4G | + | #SBATCH --mem=4G |
| - | #SBATCH -o CF4.out | + | #SBATCH -o CF4.out |
| - | #SBATCH --mail-type=begin | + | #SBATCH --mail-type=begin |
| - | #SBATCH --mail-type=end | + | #SBATCH --mail-type=end |
| - | #SBATCH --mail-user=you@massey.ac.nz | + | #SBATCH --mail-user=you@massey.ac.nz |
| - | ################################## | + | ################################## |
| - | module load gaussian/sgi | + | module load gaussian/sgi |
| - | source $g09root/g09/bsd/g09.profile | + | source $g09root/g09/bsd/g09.profile |
| | | ||
| - | echo "This job was submitted from $SLURM_SUBMIT_HOST," | + | export GAUSS_SCRDIR=$SCRATCH |
| - | echo "from the directory $SLURM_SUBMIT_DIR," | + | WORKDIR=/home/$USER/<path/ to CF4.inp and CF4.out files> |
| - | echo "Running on node $HOSTNAME." | + | |
| + | echo "This job was submitted from $SLURM_SUBMIT_HOST," | ||
| + | echo "from the directory $SLURM_SUBMIT_DIR," | ||
| + | echo "Running on node $HOSTNAME." | ||
| + | echo "The local scratch is on $SCRATCH." | ||
| - | export GAUSS_SCRDIR=/tmp/$SLURM_JOB_ID | + | echo START: `date` |
| - | echo The local scratch directory "(located on the compute node)" is: /tmp/$SLURM_JOBID | + | g09 < $WORKDIR/CF4.inp |
| - | if [ ! -e $GAUSS_SCRDIR ]; then mkdir $GAUSS_SCRDIR; fi | + | echo FINISH: `date` |
| - | + | ||
| - | WKDIR=/home/$USER/<path/ to CF4.inp and CF4.out files> | + | |
| - | + | ||
| - | echo START: `date` | + | |
| - | g09 < $WKDIR/CF4.inp | + | |
| - | echo FINISH: `date` | + | |
| </file> | </file> | ||
| **NOTE:** For things you do very often, you can load modules and set environment variable calls within bash startup. For example, in the above script, one might opt to delete the two lines | **NOTE:** For things you do very often, you can load modules and set environment variable calls within bash startup. For example, in the above script, one might opt to delete the two lines | ||
faq.txt · Last modified: 2015/03/27 14:05 by trombach
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