Analysing Memory Consumption

Peter Gillespie pnogil... at sheffield.ac.uk
Thu Mar 30 12:21:08 CEST 2017


Hello Everyone,

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?

Kind Regards

-Peter
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