[CP2K-user] [CP2K:17099] parallelisation in CP2K modules

[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

On 6/8/22 12:49, Margherita wrote:
> 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
>
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-- 
Augustin Bussy
Postdoctoral researcher
Hutter Group
University of Zurich

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