Difference between revisions of "Gaussian Job Scripts"

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(Created page with "The following is a sample bash submission script. It automatically detects the CPU type of the machine that your job runs and choose the appropriate version of Gaussian for be...")
 
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#
 
#
 
#PBS -r n
 
#PBS -r n
#PBS -N dock6
+
#PBS -N g09
 
#PBS -o stdout
 
#PBS -o stdout
 
#PBS -e stderr
 
#PBS -e stderr
 
#PBS -j oe
 
#PBS -j oe
 
#PBS -m abe
 
#PBS -m abe
#PBS -M scjahn@ufl.edu
+
#PBS -M USER@ufl.edu
 
#PBS -l nodes=1:ppn=8
 
#PBS -l nodes=1:ppn=8
#PBS -l walltime=60:00:00
+
#PBS -l walltime=00:30:00
#PBS -l pmem=800mb
+
#PBS -l pmem=2000mb
  
module load intel
+
module load gaussian
module load openmpi
+
 
module load dock
+
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
 
cd $PBS_O_WORKDIR
  
mpiexec dock6 -i highscore3.in -v -o highscore3.out
+
g09 < $input > $output 
  
 
</source>
 
</source>

Revision as of 17:52, 17 September 2012

The following is a sample bash submission script. It automatically detects the CPU type of the machine that your job runs and choose the appropriate version of Gaussian for better performance.

#!/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