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sanshar / StackBlock

GNU General Public License v3.0
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Use Block as MPI library #6

Open dithillobothrium opened 3 years ago

dithillobothrium commented 3 years ago

Hello.

I would like to know how would it be better to compile and use StackBLOCK as a MPI library. I could call probably the main function from my project specifying the conf file. But I would like to use external MPI communicators. Is there some example or could you make some advise?

Thanks.

bogdanoff commented 3 years ago

StackBlock can be compiled as a library (just do make library) and it is used for Molcas interface (see molcas directory). MPI should work, at least it is working with the Block interface. Somehow with StackBlock I used only the openmp parallelization. Maybe threre were some issues with MPI