Gaussian is a software package used for quantum chemistry calculations.
Gaussian job running with linda script:
#!/bin/bash
#SBATCH --account=chemistry
#SBATCH --error=job.%J.err
#SBATCH --output=job.%J.out
#SBATCH --job-name=0.05_O1_H1_ES1_dmso_opt+freq_dft
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=1 ###Number of tasks per node (aka MPI processes)
#SBATCH --cpus-per-task=16 ###Number of cpus per task (aka OpenMP threads)
#SBATCH --time=14-00:00:00
module load apps/precompiled/gaussian/16
# Name of your input file ie co.gjf
JobFile=0.05_O1_H1_ES1_dmso_opt+freq_dft
# This creates a list of nodes that you job received to run on
LindaList=./nodes_linda.$SLURM_JOBID
touch $LindaList
# This creates a jobfile
JobName=./${JobFile}${SLURM_JOBID}.com
touch $JobName
# Create a list of hostnames and save it to the LindaList machine file
srun hostname -s | sort -u > $LindaList
# Tell linda to use ssh
export GAUSS_LFLAGS=' -opt "Tsnet.Node.lindarsharg: ssh"'
# Read the contents of the machine file and put it in the job file
workers="%LindaWorkers="$(cat $LindaList | tr "\n" "," | sed "s/,$//")
# Write that out to the job file
cat <(echo "${workers}") ./$JobFile.com > $JobName
export GAUSS_SCRDIR=/scratch/$username
g16 < ${JobFile}${SLURM_JOBID}.com > ${JobFile}.log
echo "Job Complete"