Difference between revisions of "Gaussian Job Scripts"

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<source lang=bash>
 
<source lang=bash>
 
#!/bin/bash
 
#!/bin/bash
#
+
#SBATCH --job-name=gaussianjob
#PBS -r n
+
#SBATCH --output=gaussian.out
#PBS -N g09
+
#SBATCH --error=gaussian.err
#PBS -o stdout
+
#SBATCH --mail-type=ALL
#PBS -e stderr
+
#SBATCH --mail-user=YOUR-EMAIL-ADDRESS
#PBS -j oe
+
#SBATCH --time=01:00:00
#PBS -m abe
+
#SBATCH --nodes=1
#PBS -M youremail@ufl.edu
+
#SBATCH --ntasks=1
#PBS -l nodes=1:ppn=8
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#SBATCH --cpus-per-task=4    # number of CPU core to use
#PBS -l walltime=00:30:00
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#SBATCH --mem-per-cpu=4000
#PBS -l pmem=2000mb
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#SBATCH --account=YOUR-GRUOP-NAME
 +
#SBATCH --qos=YOUR-GROUP-NAME
  
 
module load gaussian
 
module load gaussian

Revision as of 14:53, 26 September 2016

The following is a sample bash job submission script. 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 (nodes=1:ppn=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

cd $PBS_O_WORKDIR

g09 < $input > $output