Internode jobs using parallel Linda (for experts) [IT-Bereich des Instituts für Chemie]

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====== Internode jobs using parallel Linda (for experts) ======

<code bash gaussian_linda_job>
#!/bin/bash --login

###################################################################################################
# WARNING: Please adapt all relevant parameters so that they fit the requirements of your job(s).                                                                                             #
###################################################################################################

# #SBATCH -o %x.%j.%N.out  # for debugging purposes: redirect SLURM's stdout (please see man 1 sbatch for explanation of replacement symbols)
# #SBATCH -e %x.%j.%N.err  # for debugging purposes: redirect SLURM's stderr (please see man 1 sbatch for explanation of replacement symbols)

#SBATCH -J GAUSSIANJOB              # job name (please change)
#SBATCH -n 1                    # total number of tasks/cores for your job
#SBATCH --hint=nomultithread     # IMPORTANT: hyper-threading is activated; switch off and attribute whole core to task
# #SBATCH --ntasks-per-node=1   # number of tasks per node
#SBATCH -N 1                    # number of nodes
# #SBATCH -p smp                # partition the job gets scheduled: standard (default), smp, gpu (uncomment, if you want your job to run on hosts in SMP partition)
#SBATCH --time=00:15:00         # job run (wall clock) time in HH:MM:SS
#SBATCH --mem=4GB               # amount of resident main memory PER NODE(!)
# #SBATCH --mem-per-cpu=1GB     # amount of resident main memory PER CORE(!) (set only, if needed)

# #SBATCH --mail-type=END       # if your want to receive notifications about job status (cf. man 1 sbatch)
# #SBATCH --mail-user=username


# loading Gaussian16 module
module use /home/units/Fak_II/chemie/modules/chemistry
module load gaussian/g16/A03

# Stopping Linda Workers on all nodes in a friendly manner before SLURM steps in cancelling the batch job
export PATH=/home/units/Fak_II/chemie/slurm/wrapper/batchjobs/parallel:$PATH;
trap '{ slurm_ssh_epilog; }' TERM
trap '{ slurm_ssh_epilog; }' KILL
# launches the kill script
sleep $(slurm_ssh_epilog_timer) && slurm_ssh_epilog &


# launching the Linda wrapper script
# output is written to file with extension .log
# Link0 directives %NProcShared and %LindaWorkers need not to be given within the input file
g16linda -l [input_file]
</code>


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date of revision: 07-24-2019 © kraus
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