Hello Dave and others, we jump in the discussion as CP2K developers. We would like to ask you which version of CP2K you are using in your tests and if you can share with us your input file and output log.
Some clarifications on the way we use MPI allocate/free: 1) only buffers used for MPI communications are allocated with MPI allocate/free 2) in general we use memory pools, therefore we reach a limit in the buffers sizes after some iterations, i.e. they are not reallocated anymore 3) there are some cases where we don't use memory pools, but their overall contribution should be very small. You can run with the CALLGRAPH option ( https://www.cp2k.org/dev:profiling#the_cp2k_callgraph) to get more insight where those allocations/deallocations are. Best regards, Alfio for the CP2K developers
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