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

[Peter Klaver]

Hi Bálint,

Thanks for the suggestion. I had already tried the conda route, but even for the first step of installing mamba, I get a ton of errors about python3.11 not playing nice with various other parts of my system. That seems like a hornets nest I’d rather not stir.

Since I can get to the stage where I have a compiled MPI binary, it seems I’m pretty close. The full error about the pml framework says

This typically means that either no components of this type were
installed, or none of the installed components can be loaded.
Sometimes this means that shared libraries required by these
components are unable to be found/loaded.

Do you have any suggestions how fiddling with some environment variables etc.  might make that pml framework error go away?

Kind regards,
Peter


> On 2 Jul 2024, at 16:40, Bálint Aradi <aradi at uni-bremen.de> wrote:
> 
> 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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