Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:hpc_tubit:slurm_usage:packages_jobscript:quantenchemie:cfour [2019/08/26 20:00] – kraus
+++ hpc:hpc_tubit:slurm_usage:packages_jobscript:quantenchemie:cfour [2019/08/26 20:01] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== CFOUR ======
+<code bash cfourjob>
+#!/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 CFOURJOB              # 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 CFOUR module
+module use /home/units/Fak_II/chemie/modules
+module add quantenchemie/cfour/1.2
+# running CFOUR in serial and parallel mode
+srun xcfour
+</code>
+\\
+<WRAP rightalign>
+date of revision: 08-26-2019 © kraus
+</WRAP>