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--- hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:linda [2019/07/25 13:48] – kraus
+++ hpc:hpc_tubit:slurm_usage:packages_jobscript:gaussian:linda [2020/02/19 20:04] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== 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>
+\\
+<WRAP rightalign>
+date of revision: 07-24-2019 © kraus
+</WRAP>