parallelisation in CP2K modules

[Margherita]

Dear all,

I am writing a module for CP2K but I am very much struggling to get the parallel executable (cp2k.psmp) to work (the serial one, cp2k.ssmp, works correctly and as expected). I believe I need to use routines such as MPI_WAIT or MPI_WAITALL to deal with this issue but I don't know exactly how these are included in CP2K. Can anyone point me in the direction of the modules/subroutines which are used to handle communication between MPI processes in CP2K? Any additional information on how they (the main ones) work would also be greatly appreciated!

Thank you in advance!

Margherita 

[Augustin Bussy]

Hi Margherita,

in CP2K, all MPI  routines are gathered in a wrapper that you can find in "src/mpiwrap/message_passing.F". For examples where MPI_WAIT and MPI_WAITALL are called, I suggest you grep for "mp_wait" and "mp_waitall".

Best,

Augustin

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Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich