Difference between revisions of "Gaussian Job Scripts"

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The following is a sample bash 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.  
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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).'''
 
'''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).'''

Revision as of 21:42, 4 March 2013

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
#
#PBS -r n
#PBS -N g09
#PBS -o stdout
#PBS -e stderr
#PBS -j oe
#PBS -m abe
#PBS -M youremail@ufl.edu
#PBS -l nodes=1:ppn=8
#PBS -l walltime=00:30:00
#PBS -l pmem=2000mb

module load gaussian

which g09

input=YOUR_g09_input.com
output=YOUR_OUTPUT.log

cd $PBS_O_WORKDIR

g09 < $input > $output