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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.
| Cluster | CPUs per node | Notes |
|---|---|---|
| Deneb phase 1 | 16 | E5v2 |
| Deneb phase 2 | 24 | E5v3 |
| Fidis | 28 | E5v4 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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