MDAnalysis¶

OpenMP on macOS¶

MDanalysis does not compile with OpenMP support on macOS.

When building, MDanalysis checks if the following program can be compiled with the current compiler:

#include <omp.h>

int main(void) {
    omp_get_num_threads();
}

On macOS, compiling such program with g++ -fopenmp fails with the following error:

clang: error: unsupported option '-fopenmp'
clang: error: unsupported option '-fopenmp'

g++ on macOS is an alias for clang++.

Install GCC using brew install gcc (or any other package manager).

CC=gcc-11 CXX=g++-11 pip install -e package

OpenMP support can be explicitly disabled with

MDA_USE_OPENMP=FALSE CC=gcc-11 CXX=g++-11 pip install -e package