Gromacs Developer Setup

[al42and]

@shaunak

I finally used your suggestion and just went ahead with “GMX_BUILD_OWN_FFTW=ON”, and it worked. I was able to completely setup, and debugged a minimization script too. Progress has been made!

🎉

@shaunak

For literally every one of my build, I have just yeeted the build folder and re-run the command. :(

Yeah, that’s the safest choice when dealing with CMake issues.

@shaunak

Trying to figure out a workaround for it.

@bgrokm gave an excellent suggestion. If you still have troubles, looking at CMakeError.log file might offer additional clues as to why CMake does not like your MPI installation.