Re: [AMBER] Installation Ambertools20 Mac M1 (arm64)

From: Gould, Ian R <>
Date: Mon, 15 Mar 2021 08:12:52 +0000

Hi Florian,

One of my grad students has compiled and has running Ambertools21 and AMBER20 on Mac M1 (arm64). We hope that it will be available with the general release of Ambertools21 which should occur in the next month or so. We are also hoping to get it into the binary conda release as it's a complex and potentially frustrating process to get it to compile.

I would continue to use Ambertools19 with Rosetta. It is not sensible to try to retro-engineer a fix to compile Ambertools20 on M1 with the imminent release of AT21.


"Education: that which reveals to the wise, and conceals from the stupid, the vast limits of their knowledge."
Mark Twain

Professor Ian R Gould, FRSC.
Professor of Computational Chemical Biology
Department of Chemistry
Imperial College London
Exhibition Road
Imperial College White City Campus
80 Wood Lane
London W12 0BZ
Tel +44 (0)207 594 5809

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    I just received my new MacBook Pro M1 (arm64), and I have some (expected) troubles to install ambertools20 on it.

    Apple does not provide any fortran compiler so I used gcc (gfortran-10) installed with homebrew (modified run_cmake accordingly).

    I’ve seen that there are some compatibility issues with gfortran 10, but there are no earlier version (gfortran 8 or 9) for the arm64 Macs. So no other choice that to use gfortran 10.

    So far, cmake runs ok.

    Then I got some errors during compilation that are solved adding the argument '-fallow-argument-mismatch’ to the fortran compiler flags (in compilerflags)

    Now I get a linking error for cifparse:

    [ 11%] Building C object AmberTools/src/cifparse/CMakeFiles/cifparse.dir/cifparse.c.o
    [ 11%] Building C object AmberTools/src/cifparse/CMakeFiles/cifparse.dir/lex.cif.c.o
    [ 11%] Building C object AmberTools/src/cifparse/CMakeFiles/cifparse.dir/
    [ 11%] Linking C shared library libcifparse.dylib
    duplicate symbol '_cifpin' in:
    ld: 1 duplicate symbol for architecture arm64
    collect2: error: ld returned 1 exit status
    make[2]: *** [AmberTools/src/cifparse/libcifparse.dylib] Error 1
    make[1]: *** [AmberTools/src/cifparse/CMakeFiles/cifparse.dir/all] Error 2
    make: *** [all] Error 2

    I do not know how to solve this (I’m no programmer :).

    Any chance that someone managed to install ambertools on an ARM Mac and explain how?

    Meanwhile I can use an X86_64 version of Ambertools19 with rosetta 2 (works ok)

    My best


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Received on Mon Mar 15 2021 - 01:30:02 PDT
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