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The get a guess for the right number of nodes cores to run on for GPAW, run the following line interactively:
| Code Block |
|---|
gpaw-python <yourjob>.py --dry-run=<numberofnodes><numberofcores> (e.g. gpaw-python graphene.py --dry-run=16) |
Number of nodes cores should be a multiple of the number-of-cores-per-node here. The above will run quickly (because it doesn't do the calculation). Then check that the following number fits within the memory-per-core listed here :
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