Difference between revisions of "Gaussian Job Scripts"

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m (Zhang moved page GAUSSIAN PBS to Gaussian PBS: renaming)
Line 54: Line 54:
 
which g09
 
which g09
  
input=$YOUR_g09_input.com
+
input=YOUR_g09_input.com
output=$YOUR_OUTPUT.log
+
output=YOUR_OUTPUT.log
  
 
cd $PBS_O_WORKDIR
 
cd $PBS_O_WORKDIR

Revision as of 16:47, 21 September 2012

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).

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

module load gaussian

cpuFamily=`grep -m 1 vendor /proc/cpuinfo | awk -F : '{print $2}'`

case "${cpuFamily}" in
    *GenuineIntel*)
        arch="em64t"
	grep -i sse4 /proc/cpuinfo > /dev/null
        if [ $? -eq 0 ]
	then 
		arch="em64t-sse4"
	else
		arch="em64t-c01"
	fi
	;;
    *AuthenticAMD*)
        arch="amd"
	grep -i sse4 /proc/cpuinfo > /dev/null
        if [ $? -eq 0 ]
        then
                arch="amd-sse4"
	else 
		arch="amd-c01"
	fi
        ;;
    *)
        echo "Gaussian has no dedicated version for CPU type ${cpuFamily}."
        echo "Defaulting to Intel/EM64T version."
        arch="em64t"
        ;;
esac

source ${g09root}/$arch/bsd/g09.profile

which g09

input=YOUR_g09_input.com
output=YOUR_OUTPUT.log

cd $PBS_O_WORKDIR

g09 < $input > $output