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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> 52425 Jülich
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> Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
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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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> Vorsitzender des Aufsichtsrats: MinDir Stefan Müller
> Geschäftsführung: Prof. Dr. Astrid Lambrecht (Vorsitzende),
> Karsten Beneke (stellv. Vorsitzender), Dr. Ir. Pieter Jansens
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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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Received on Fri May 24 2024 - 20:00:02 PDT
