Analysing Memory Consumption
pnogil... at sheffield.ac.uk
Thu Mar 30 12:21:08 CEST 2017
I am trying to determine the best memory consumption settings for a large
HF/DFT hybrid functional calculation. After discovering that setting the
global print level to Medium will print out the (estimated) memory
consumption before and after including the HFx module, I've been able to
collect some numbers to compare to the max resources available.
Firstly, just as a sanity check: Am I correct to assume that the MEMORY
setting in the CP2K input file and the printouts of memory consumption are
written in *Mebibytes* rather than *Megabytes*? (as the listed unit is MiB
rather than MB)
Secondly, are the memory consumption data always written as per MPI
process, or in total for the entire calculation?
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