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

[Bálint Aradi]

Unfortunately, I do not have access to arm64/macOS architecture at the 
moment, so I can not offer any good hints. Currently we only interact 
via Conda with this architecture.

Best regards,

Bálint


On 7/2/24 5:53 PM, Peter Klaver wrote:
> 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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>>> DFTB-Plus-User at mailman.zfn.uni-bremen.de
>>> https://mailman.zfn.uni-bremen.de/cgi-bin/mailman/listinfo/dftb-plus-user
>>
>> -- 
>> 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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> 
> 
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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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