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Due to the SMP mode of Charm++ we need to specify 1 task per node and assign all the available CPUs to this task. The number depends on the cluster so you will need one script per processor type.


ClusterCPUs per nodeNotes
Deneb phase 116E5v2
Deneb phase 224E5v3
Fidis28E5v4 and s6g1


Example job script


We assume that you already know how to prepare input for NAMD - if not please contact your local specialist.

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