Difference between revisions of "Gaussian Job Scripts"
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| − | The following is a sample | + | [[Category:Software]] |
| + | [[Gaussian|back to the Gaussian page]] | ||
| + | The following is a sample job submission script for Gaussian. It loads "gaussian" module, which detects the CPU type of the machine on which your job runs and chooses the appropriate version of Gaussian for best performance. If OMP_NUM_THREADS is set, Gaussian will use it for the number of processors unless %nproc or %nprocshared is set in your Gaussian input file. | ||
| + | '''The number of threads specified to Gaussian via either method above must be consistent with the number of processors in your resource request i.e (--cpus-per-task=N).''' | ||
| + | |||
| + | ==Automatic Processor Detection== | ||
<source lang=bash> | <source lang=bash> | ||
#!/bin/bash | #!/bin/bash | ||
| − | # | + | #SBATCH --job-name=gaussianjob |
| − | # | + | #SBATCH --output=gaussian.out |
| − | # | + | #SBATCH --error=gaussian.err |
| − | # | + | #SBATCH --mail-type=ALL |
| − | # | + | #SBATCH --mail-user=YOUR-EMAIL-ADDRESS |
| − | # | + | #SBATCH --time=01:00:00 |
| − | # | + | #SBATCH --nodes=1 |
| − | # | + | #SBATCH --ntasks=1 |
| − | # | + | #SBATCH --cpus-per-task=4 # number of CPU core to use |
| − | # | + | #SBATCH --mem-per-cpu=4000 |
| − | # | + | #SBATCH --account=YOUR-GRUOP-NAME |
| + | #SBATCH --qos=YOUR-GROUP-NAME | ||
module load gaussian | module load gaussian | ||
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which g09 | which g09 | ||
| − | input= | + | input=YOUR_g09_input.com |
| − | output= | + | output=YOUR_OUTPUT.log |
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g09 < $input > $output | g09 < $input > $output | ||
</source> | </source> | ||
Latest revision as of 14:25, 30 June 2017
back to the Gaussian page The following is a sample job submission script for Gaussian. It loads "gaussian" module, which detects the CPU type of the machine on which your job runs and chooses the appropriate version of Gaussian for best performance. If OMP_NUM_THREADS is set, Gaussian will use it for the number of processors unless %nproc or %nprocshared is set in your Gaussian input file.
The number of threads specified to Gaussian via either method above must be consistent with the number of processors in your resource request i.e (--cpus-per-task=N).
Automatic Processor Detection
#!/bin/bash
#SBATCH --job-name=gaussianjob
#SBATCH --output=gaussian.out
#SBATCH --error=gaussian.err
#SBATCH --mail-type=ALL
#SBATCH --mail-user=YOUR-EMAIL-ADDRESS
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4 # number of CPU core to use
#SBATCH --mem-per-cpu=4000
#SBATCH --account=YOUR-GRUOP-NAME
#SBATCH --qos=YOUR-GROUP-NAME
module load gaussian
which g09
input=YOUR_g09_input.com
output=YOUR_OUTPUT.log
g09 < $input > $output