I do not know which version would be the best. For me, I am running 10.13 (High Sierra) on a 2012 Macbook Air, and Gromacs works well for me with and without MPI, running up to four threads in parallel.
Which version of GCC or other C/C++ compiler do you have installed? Have you tried compiling with -DGMX_MPI=off
? Does it work if you only run
$ cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON
as in the installation guide?
Edit: Also, do you use mpiexec
to run your MPI version of Gromacs? E.g., if you have compiled with MPI and just run gmx_mpi mdrun
, you will run into a segmentation fault. If you run mpiexec gmx_mpi mdrun
it should work.