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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| Line 5: | Line 5: | ||
# | # | ||
#PBS -r n | #PBS -r n | ||
| − | #PBS -N | + | #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 | + | #PBS -M USER@ufl.edu |
#PBS -l nodes=1:ppn=8 | #PBS -l nodes=1:ppn=8 | ||
| − | #PBS -l walltime= | + | #PBS -l walltime=00:30:00 |
| − | #PBS -l pmem= | + | #PBS -l pmem=2000mb |
| − | module load | + | 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 | cd $PBS_O_WORKDIR | ||
| − | + | 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