Hi,
This may be a stupid question, but...
Estimated static dynamical RAM per process > 3.32 GB
Estimated max dynamical RAM per process > 10.52 GB
Estimated total dynamical RAM > 462.96 GB
... is this not expected behavior? I'm not super experienced, so I just assumed
it was.
Your numbers pretty much match what I see in terms of "RAM per Cell volume" in metals with non-symmetric unit cells
using PAW pseudos, if not less. Random example: 126 atoms, 63 k-points, ~1000 bands, 250³ dense grid FFT gives ~10GB per
rank, for a total of 680GB with 64 ranks. I actually plan node requests for our cluster based entirely on memory
required, probably wasting CPU time along the way (4N*16C in the example above).
Reasonable ke and charge cutoffs seem to blow up the memory requirements a lot. Of course multiplied by the number of
bands...
Best,
Sebastian
--
M.Sc. Sebastian Hütter
Otto-von-Guericke University Magdeburg
Institute of Materials and Joining Technology
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