Re: [AMBER] AmberTools20 comilation on macOS

From: Gustaf Olsson <>
Date: Wed, 6 May 2020 05:33:59 +0000

Good new/bad news. Good news for the amber side, not so good news for me with homebrew instead of macports.

So, boost was the culprit. After getting rid of boost I was able to compile both the serial and parallel version of amber on both Mojave and Catalina with all additional dependencies installed through homebrew (gcc, cmake, opem-mpi (python3 as well)).

Bad news for me, as I have yet found a way to full gnu gcc compiler functionality working with the (missing) apple header files/sort out the "correct" include-order of libraries and headers, I am still unable to compile using the GCC option to include openmpi support (though this did get caught during compilation, which is good).

This is not really an amber issue and I suspect the solution is to just try to build/install gcc from source/another source, switch back to macports (I really miss "port select" sometimes) or commit time and see if the homebrew problem can be solved.

In any case, the new version is compiled and running so a big thank you to everyone. I suppose the weekend project will be WSL2.

Best regards

// Gustaf

Från: David A Case <>
Skickat: den 5 maj 2020 22:44:18
Till: AMBER Mailing List
Ämne: Re: [AMBER] AmberTools20 comilation on macOS

On Tue, May 05, 2020, Gustaf Olsson wrote:
>Using the "./quick_cmake_install -mpi -openmp CLANG" and receiving the error:

Ooooh...don't try mpi and openmp all at once! Start with just a serial
compilation. (Apple's clang doesn't support openmp anyway, and we may
not catch that.)

My suggestion: have cmake in your path (proably from homebrew, or from
kitware). Then one of two things:

1. run_cmake with no changes, just as the installation instructions

2. OR, edit the run_cmake, set the compiler to GNU (assuming the gcc in
     your path is really a gnu compiler from homebrew)

Send you complete log from cmake and make: Jamie Smith really knows how
to debug these sorts of things (although OSX is a special case.)


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