[DFTB-Plus-User] problem compiling the MPI version on Apple Silicon

[Bálint Aradi]

Dear Peter,

could you first try to use the Conda-version of DFTB+? We have serial, 
OpenMPI-based and MPICH-based packages for arm64/macOS, those should 
work with the silicon processors. Conda would also install the 
corresponding MPI-framework, which hopefully is working on your platform...

Best regards,

Bálint


On 7/1/24 6:48 PM, Peter Klaver wrote:
> Hello people,
> 
> I’ve just started using DFTB+. I’ve compiled the serial version without 
> any problem, but compiling the MPI version is giving me trouble.
> 
> With gcc-13 and mpich from MacPorts I can’t complete the link stage 
> because installing mpich does not install the file mpi_f08.mod, which is 
> required.
> 
> Wirth gcc and openmpi from HomeBrew I can get an executable, but when I 
> run it, I get the error
> 
> No components were able to be opened in the pml framework.
> 
> Internet searching about that error did not tell me what I need to fix 
> there.
> 
> Running the HomeBrew-compiled binary with mpirun from Macports/mpich 
> (not recommended, I know) gives the same pml framework error.
> 
> Has anyone gotten the MPI version running on an Apple Silicon Mac? If 
> so, what did you use (MacPorts vs Hombrew or something else still, mpich 
> vs. openmpi or something else still) and what shell variables did you 
> set for dynamically linked libraries, include path, etc?
> 
> Kind regards,
> Peter
> 
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-- 
Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen
http://www.uni-bremen.de/en/lmcqm/b-aradi


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