Difference between revisions of "Gaussian Job Scripts"

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==Automatic Processor Detection==
 
==Automatic Processor Detection==
<source lang=bash>
 
#!/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 
 
 
</source>
 
 
==Force Gaussian A02==
 
 
<source lang=bash>
 
<source lang=bash>
 
#!/bin/bash
 
#!/bin/bash

Revision as of 21:40, 4 March 2013

The following is a sample bash submission script. It 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