Add support for the new mpi_f08 module #678
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This PR adds support for the new mpi_f08 of the MPI 3.0 standard. This module solves several interface issues in the MPI backend (Type/Kind/Rank explosion, ASYNCHRONOUS, memory allocation, ...). Because not all MPI libraries in use support the mpi_f08 module properly, the use of the new interface is an opt-in solution, the old MPI interface remains the default until the support has improved (MPICH compiles but segfaults with certain versions of gfortran).
for more information, see https://pre-commit.ci
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Can one of the admins verify this patch? |
dev-zero
requested changes
Jun 27, 2023
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wrt tests: I have no issue to hard enable it and stop testing the old wrapper. What is the issue with MPICH and gfortran 11/12? |
This was referenced Jul 4, 2023
Closed
It is related to this bug report. I first attempted to test it with MPICH/GFortran, too, when I implemented it into CP2K cp2k/cp2k#2486. The code compiles but then failes as soon as any kind of communication is initiated. I have never tested it again with later versions of GFortran. |
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The MPI 3.0 standard introduces the mpi_f08 module. This solves most issues arising with the old Fortran module (strong typing, non-blocking communication, allocation of memory, etc.). This PR enables this feature within DBCSR.
Because of experiences with its implementation in CP2K, its use must be explicitly requested by the user by adding the flag
-DUSE_MPI_F08=<ON|OFF>while calling CMake. It is known that this feature requires more recent compilers (GCC version>10 or Intel compiler) and suitable MPI implementations (OpenMPI and IntelMPI seem to work well, MPICH has issues with Gfortran 11/12). Some of the admins should add or adjust a suitable test for this feature, as this is apparently not possible for me.