Hi,
I recompiled AmberTools24 on my M2-MacBook and saw the Python 3.12 problem.
So, I need below in the run_cmake script.
-DMINICONDA_VERSION=py311_24.3.0-0 \
Cheers,
Kazuo Ohta
CONFLEX Corporation
> 2024/05/25 11:28、KazuoOhta via AMBER <amber.ambermd.org>のメール:
>
> Hi,
>
> I've installed AmberTools24 on my 'M2'-MacBook.
> I've tested several compilers, then GNU compilers compiled everything without any problems.
>
> https://github.com/fxcoudert/gfortran-for-macOS/releases
>
> I used gfortran 13.2 for Sonoma and g++ bundled with it:
>
> export PATH=/opt/local/gfortran/bin:$PATH
>
> and replaced CLANG with GNU in the run_cmake script.
>
> You may need to deactivate Homebrew to prevent conflicts.
>
> Cheers,
>
> Kazuo Ohta
> CONFLEX Corporation
>
>
>> 2024/05/25 0:06、Stephan Schott via AMBER <amber.ambermd.org>のメール:
>>
>> Hi Marc,
>>
>> Thanks for the report. Sadly I am not using Mac, nor have I an accessible machine to try to look into it. Can you elaborate on what the boost compilation error is?
>>
>> I am glad that it seems to work using the setup.py script. I added the opm/ppm code now, so you might want to check that out as an alternative to memembed.
>>
>> Cheers,
>>
>> Stephan Schott Verdugo
>> Biochemist
>>
>>
>> Computational Biophysical Chemistry
>> Institut für Bio- und Geowissenschaften / Bioinformatik (IBG-4)
>> Forschungszentrum Jülich GmbH
>> Wilhelm-Johnen-Straße, 52425 Jülich
>> Germany
>>
>> ---------------------------------------------------------------------------------------------
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>> Forschungszentrum Jülich GmbH
>> 52425 Jülich
>> Sitz der Gesellschaft: Jülich
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>> Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
>> Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
>> Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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>>
>> El mié, 22 may 2024 a la(s) 3:50 p.m., Marc Ciruela Jardí via AMBER (amber.ambermd.org<mailto:amber.ambermd.org>) escribió:
>> Dear Amber users,
>> I have been trying to install Amber24 on a M3 Mac and found several problems in my way that I wanted to share here in case it may be useful to somebody else.
>> There has been previous chatter about the boost library. Indeed, I have not been able to install it so it is used by the compiler, even if I tried installing it with brew too. However, previous messages I have seen in the archive noted that this supposed a problem for moft and disabling it could allow to compile the rest of Amber suite. In my case, boost was actually a problem for packmol-memgen, specifically memembed and disabling packmol-memgen allowed the compilation of the rest of Amber24. Now I still have to try to install the parallel version.
>>
>> As a frequent user of packmol-memgen this was rather unconvenient, even more because I had previously tried to use the ambertools23 version in conda and failed because packmol did not recognize “amber_ter_preserve” (note: Today this is already solved with version 2024.2.9 of packmol-memgen present in the current version of ambertools23 in conda). With this in mind, I tried to install packmol-memgen separately using the setup.py script in its source folder. An error raised again complaining about the boost library but the installation completed and packmol-memgen seems to work. I supose that the memembed utility may not work and therefore proteins should already be preoriented but for now, the tests I have done worked properly.
>>
>> Anyway, this is how I was able to install Amber24 and Packmol-memgen in an M3 Mac. I would like to ask if someone has been able to solve this and install memembed too.
>>
>> Thanks,
>>
>> Marc Ciruela Jardí
>> PhD Student
>> Laboratori de Medicina Computacional
>> Unitat de Bioestadística
>> Universitat Autònoma de Barcelona
>>
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>>
>>
>> ------------------------------------------------------------------------------------------------
>> ------------------------------------------------------------------------------------------------
>> Forschungszentrum Jülich GmbH
>> 52425 Jülich
>> Sitz der Gesellschaft: Jülich
>> Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
>> Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
>> Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
>> Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
>> ------------------------------------------------------------------------------------------------
>> ------------------------------------------------------------------------------------------------
>>
>>
>> ------------------------------------------------------------------------------------------------
>> ------------------------------------------------------------------------------------------------
>> Forschungszentrum Jülich GmbH
>> 52425 Jülich
>> Sitz der Gesellschaft: Jülich
>> Eingetragen im Handelsregister des Amtsgerichts Düren Nr. HR B 3498
>> Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
>> Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
>> Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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Received on Fri May 24 2024 - 22:30:01 PDT
