Difference between revisions of "Gaussian Job Scripts"

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Line 19: Line 19:
  
 
module load gaussian
 
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
 
which g09
Line 79: Line 47:
  
 
module load gaussian
 
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
 
which g09

Revision as of 21:39, 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

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 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