Analysing Memory Consumption

Alfio Lazzaro alfio.... at
Thu Mar 30 17:25:44 UTC 2017

Hi Peter,
in the past I did some tests with the memory analysis, I hope that my 
answer can be useful.
First of all, for the memory consumption CP2K reads at /proc/self/statm, 
which returns the size in memory pages. Then it multiplies this value by 
the return value of the function getpagesize, which gives the memory in 
bytes. Finally it prints the value as:


Therefore, yes, it is Mebibytes. For a better estimation, I also suggest to 
use the compiler flag  -D__STATM_TOTAL, which give the total memory, i.e. 
including virtual memory.

Concerning the second question, I think the output comes from the rank 0 


Il giorno giovedì 30 marzo 2017 12:21:08 UTC+2, Peter Gillespie ha scritto:
> 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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