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Information

Purpose: electronic Structure Calculations
Latest version: Gaussian16 B.01
License: Closed-source (provided by CSUC)
Website: http://gaussian.com/_ext-link

Gaussian is a program implementing a variety of computational chemistry methods.

The range of computational methods includes molecular mechanics, semi-empirical methods, Hartree-Fock SCF, Møller-Plesset perturbation theory, DFT methods, QM/MM calculations, CI methods and CC calculations. Calculations employing these methods can be carried out in order to optimise molecular geometry, electronic structure and derived chemical properties.



SLURM Submit script example

For more information use the Job Script Generator.

gaussian_example.slm
#!/bin/bash

##
# SLURM Directives
#SBATCH -J gaussian_example
#SBATCH -e gaussian_example.%j.err
#SBATCH -o gaussian_example.%j.out
#SBATCH -p std
#SBATCH -n 1
#SBATCH -c 4

##
#  Load your modules
##
module load apps/gaussian/g16b01

##
#  Modify the input and output files!
##
INPUT_FILE=gaussian_example.com
OUTPUT_FILE=gaussian_example.log

##
#  You don't need to modify nothing more
##
cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH}
cd ${SCRATCH}

srun g16 < ${INPUT_FILE} > ${OUTPUT_FILE}

cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR}

Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.

  • --nodes: Number of nodes requested for allocation.

  • --cpus-per-task: Number of cores to be used in task requested for allocation.
  • --mem, --mem-per-cpu: Memory allocated per node/core respectively. If it is not specified SLURM associates 3998MB per requested core.
    • If the job needs up to 8GB per core, add:  #SBATCH -C mem.

Software execution information:

We do not support Linda. --nodes must be set to 1 to avoid executing Gaussian between nodes.

--cpus-per-task must have the same value as %nprocs in input.com file.

--mem must be higher than the value defined as %mem in input.com file. More info here.






Tutorial

You can follow this tutorial about geometric optimisation with Gaussian to get hands-on with the program.



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