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--- hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:namd [2020/11/06 20:30] – kraus
+++ hpc:numericserveruser:hpc_numericserver:batch_job_scripts:job_scripts_examples:namd [2020/11/06 20:56] (aktuell) – kraus
@@ Zeile 1: / Zeile 1: @@
+====== NAMD with CUDA ======
+Launch the script shown below by typing: \\
+<file>qsub jobscript_namd-2.13_cuda-smp.sh</file> \\
+<code bash jobscript_namd-2.13_cuda-smp.sh>
+#!/bin/bash --login
+##### example for an NAMD OpenMP run with 4 CPU
+#$ -cwd
+##### please define your own job resources
+# time in hh:mm:ss
+#$ -l h_rt=00:30:00
+#$ -l mem_free=1G
+#$ -pe mp 2
+# GPU resources and CUDA Compute Capability
+#$ -l gpus=1
+# select from node pool comprising node batches node[560-565] (GeForce GTX 1080), node[730-739] (Quadro RTX 6000) and node[740-741] (GeForce RTX 2080 Ti)
+# #$ -l ccc=6
+# select from node pool comprising node batches node[730-739] (Quadro RTX 6000) and node[740-741] (GeForce RTX 2080 Ti)
+#$ -l ccc=7
+#$ -N jobname
+#$ -e jobname_err.out
+#$ -o jobname_stdout.out
+#$ -j n
+#$ -m n
+##########
+module use /projects/biomodeling/modules
+module add namd/2.13_cuda-smp
+namd2 +p $NSLOTS inputfile > outputfile
+</code>
+\\
+<WRAP rightalign>
+date of revision: 11-06-2020 © kraus
+</WRAP>