NAMD: Difference between revisions

NAMD (view source)

743 bytes added , 7 years ago

cc_staff

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    |contents=
 #!/bin/bash
-#SBATCH --time 0:30           # time (D-HH:MM)
+#
+#SBATCH --ntasks 1            # number of tasks
-module load namd
+#SBATCH --mem 1024            # memory pool per process
+#SBATCH -o slurm.%N.%j.out    # STDOUT
+#SBATCH -t 0:20:00            # time (D-HH:MM)
+#SBATCH --gres=gpu:1
+module load namd-multicore/2.12
+namd2 +p1 +idlepoll apoa1.namd
 }}
-==== MPI Job ====
+==== Verbs Job ====
+Instructions will be provided once this configuration can be tested on the new clusters.
 ==== GPU Job ====
+This example uses 8 CPU cores and 1 GPU on a single node.
+{{File
+  |name=multicore_gpu_namd_job.sh
+  |lang="sh"
+  |contents=
+#!/bin/bash
+#
+#SBATCH --ntasks 8            # number of tasks
+#SBATCH --mem 1024            # memory pool per process
+#SBATCH -o slurm.%N.%j.out    # STDOUT
+#SBATCH -t 0:05:00            # time (D-HH:MM)
+#SBATCH --gres=gpu:1
+module load cuda/8.0.44
+module load namd-multicore/2.12
+namd2 +p8 +idlepoll apoa1.namd
+}}
 = Usage =