Analysing Memory Consumption
alfio.... at gmail.com
Thu Mar 30 19:25:44 CEST 2017
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
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