Unterschiede

Hier werden die Unterschiede zwischen zwei Versionen angezeigt.

--- hpc:hpc_tubit:slurm_usage:packages_jobscript:biomodeling:namd [2020/02/19 20:03] – kraus
+++ hpc:hpc_tubit:slurm_usage:packages_jobscript:biomodeling:namd [2020/02/26 14:02] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== NAMD ======
+<code bash namdjob>
+#!/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 --mail-type=END       # if your want to receive notifications about job status (cf. man 1 sbatch)
+# #SBATCH --mail-user=username
+#SBATCH -J NAMDJOB              # job name/description
+#SBATCH -c 4                   # 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 -N 1                    # number of nodes
+#SBATCH -p gpu                # partition the job gets scheduled: standard (default), smp, gpu (uncomment, if you want your job to run on hosts in SMP partition)
+#SBATCH --gres=gpu:1     # demand GPU resources (please do not use more than 1 CUDA accelerator per NAMD job; NAMD does not benefit from several accelerators and you will waste precious computing resources!)
+#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 --mail-type=END
+# #SBATCH --mail-user=username
+# loading NAMD module
+module use /home/units/Fak_II/chemie/modules
+module add biomodeling/namd/2.13
+# Launching NAMD (please do not employ option switches +devices and+p !)
+# namd2 [name_of_input_file]
+</code>
+\\
+<WRAP rightalign>
+date of revision: 02-26-2020 © kraus
+</WRAP>