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For Intel Cascade Lake compute nodes – simple case of a NAMD job using a total of 960 CPU cores distributed over 10 nodes running 96 tasks each
Codeblock linenumbers true #!/bin/bash #SBATCH -t 12:00:00 #SBATCH -p cpu-clx #SBATCH -N 10 #SBATCH --tasks-per-node 96 export SLURM_CPU_BIND=none module load impi/2021.13 module load namd/3.0 mpirun namd3 inputfile > outputfile
A set of input files for a small and short replica-exchange simulation is included with the NAMD installation. A description can be found in the NAMD User's Guide. The following job script executes this replica-exchange simulation on 2 nodes using 8 replicas (24 tasks per replica)Codeblock linenumbers true #!/bin/bash #SBATCH -t 0:20:00 #SBATCH -p cpu-clx #SBATCH -N 2 #SBATCH --tasks-per-node 96 export SLURM_CPU_BIND=none module load impi/2021.13 module load namd/2.14 cp -r /sw/chem/namd/2.14/skl/lib/replica . cd replica/example/ mkdir output (cd output; mkdir 0 1 2 3 4 5 6 7) mpirun namd3namd2 +replicas 8 job0.conf +stdout output/%d/job0.%d.log
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