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- 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)
Building a Private Version of GPAW
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