Gaussian Job Scripts

From UFRC
Jump to navigation Jump to search

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 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

Force Gaussian A02

#!/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"
	;;
    *AuthenticAMD*)
        arch="amd"
        ;;
    *)
        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