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Published 20 hours ago • verified publisher icon cp2k

Support GNU toolchain and Intel MPI (MPI wrappers refactoring)

Open hfp opened this issue 5 years ago • 5 comments

See closed PR #249.

hfp avatar Nov 12 '19 09:11 hfp

  • [ ] Refactor MPI wraps (see for example https://github.com/dftbplus/mpifx)
  • [ ] Remove F77 interface
  • [ ] Use F08 interface
  • [ ] Investigate the possibility to add a C interface for the MPI wrappers

alazzaro avatar Nov 12 '19 09:11 alazzaro

I really like your idea of relying on the C API instead of dealing with external .mod files.

oschuett avatar Nov 12 '19 09:11 oschuett

Of course, this issue is of similar interest for CP2K which invented the __HAS_NO_MPI_MOD anyway. However, with CP2K and DBCSR/Makefile all paths are implemented wrt __HAS_NO_MPI_MOD. The purpose of #249 was just to bring DBCSR/CMake to the same level. Still, I think CP2K does not document the combination Intel MPI with GNU Compiler properly (it requires mentioned -D__HAS_NO_MPI_MOD in the ARCH file).

hfp avatar Nov 12 '19 09:11 hfp

Yes, CP2K should adopt the same solution. It's probably not worth creating a separate library for this. Hence, we should just copy improvements from dbcsr_mpiwrap.F to CP2K's message_passing.F.

oschuett avatar Nov 12 '19 10:11 oschuett

useful reading... https://www.mcs.anl.gov/~balaji/pubs/2014/eurompi/eurompi14.f08binding.pdf

vondele avatar Nov 12 '19 10:11 vondele