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The get a guess for the right number of nodes to run on for GPAW, run the
following line interactively:
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Number of nodes should be a multiple of 8 for the suncat farm,
multiples of 12 for the suncat2 farm. The above will run quickly
(because it doesn't do the calculation). Then check that the
following number is <3GB for the 8-core suncat farm, <4GB for the 12-core suncat2 and 16-core suncat3 farm:
| Code Block |
|---|
Memory estimate --------------- Calculator 574.32 MiB |
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- use xc='BEEF-vdW'
- the code parallelizes over 20 cores (because of the way the VDW contribution is calculated)
- you typically need a lot of memory, even for small calculations. For larger calculations you sometimes have to use more than 20 cores, just to get enough memory (you don't get additional parallelization).
- the GPAW memory estimates are incorrect
- it is typically best to run on the suncat2 (more memory per core) or, even better, the suncat3 farm (more memory per core, plus a much faster infiniband node-node interconnect)
- use the suncat3 farm, which has a fast (4GB/s) infiniband interconnect.
Building a Private Version of GPAW
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