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...")
 
m (Moskalenko moved page Gaussian SLURM to Gaussian Job Scripts)
 
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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.  
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[[Category:Software]]
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[[Gaussian|back to the Gaussian page]]
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The following is a sample job submission script for Gaussian. It loads "gaussian" module, which 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.  
  
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'''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 (--cpus-per-task=N).'''
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==Automatic Processor Detection==
 
<source lang=bash>
 
<source lang=bash>
 
#!/bin/bash
 
#!/bin/bash
#
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#SBATCH --job-name=gaussianjob
#PBS -r n
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#SBATCH --output=gaussian.out
#PBS -N dock6
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#SBATCH --error=gaussian.err
#PBS -o stdout
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#SBATCH --mail-type=ALL
#PBS -e stderr
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#SBATCH --mail-user=YOUR-EMAIL-ADDRESS
#PBS -j oe
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#SBATCH --time=01:00:00
#PBS -m abe
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#SBATCH --nodes=1
#PBS -M scjahn@ufl.edu
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#SBATCH --ntasks=1
#PBS -l nodes=1:ppn=8
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#SBATCH --cpus-per-task=4    # number of CPU core to use
#PBS -l walltime=60:00:00
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#SBATCH --mem-per-cpu=4000
#PBS -l pmem=800mb
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#SBATCH --account=YOUR-GRUOP-NAME
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#SBATCH --qos=YOUR-GROUP-NAME
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module load gaussian
  
module load intel
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which g09
module load openmpi
 
module load dock
 
  
cd $PBS_O_WORKDIR
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input=YOUR_g09_input.com
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output=YOUR_OUTPUT.log
  
mpiexec dock6 -i highscore3.in -v -o highscore3.out
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g09 < $input > $output 
  
 
</source>
 
</source>

Latest revision as of 14:25, 30 June 2017

back to the Gaussian page The following is a sample job submission script for Gaussian. It loads "gaussian" module, which 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 (--cpus-per-task=N).

Automatic Processor Detection

#!/bin/bash
#SBATCH --job-name=gaussianjob
#SBATCH --output=gaussian.out
#SBATCH --error=gaussian.err
#SBATCH --mail-type=ALL
#SBATCH --mail-user=YOUR-EMAIL-ADDRESS
#SBATCH --time=01:00:00
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=4    # number of CPU core to use
#SBATCH --mem-per-cpu=4000
#SBATCH --account=YOUR-GRUOP-NAME
#SBATCH --qos=YOUR-GROUP-NAME

module load gaussian

which g09

input=YOUR_g09_input.com
output=YOUR_OUTPUT.log

g09 < $input > $output