Is 'make check' step mandatory while installing gromacs?

User discussions
1

Hi I have been installing Gromacs using:
cmake command, followed by
sudo make
sudo make install

skipping the ‘make check’ command. Gromacs 2018, 2022 version got installed without any error and so far no error during the simulations. Does skipping the make check step have any impact on the gromacs simulations or outcome? Any help will be much appreciated, thank you.

2

Hi!

make check does not affect the installation, and skipping it won’t break otherwise working installation.

Its purpose is to check that your GROMACS build works correctly. As long as you care about the correctness of your results, we strongly suggest not skipping this step.

3

Thank you for the reply. Multiple times make check step causes some hardware or software inconsistency errors. Does skipping the ‘make check’ step during installation affect a gromacs simulation results or outcome in anyway? As you said, even if gromacs is installed without errors, we can run the make check step to make sure that everything works smoothly.

4

make check just runs tests; it does not affect the installation. Not running it will not affect the installation either.

If you encounter issues during make check, this is usually a big red flag: if tests don’t run smoothly, how can you be sure the actual simulations will? That’s the point of tests: to find possible hardware and software issues.

Just doing make install does not guarantee GROMACS will work. We in the development work to make sure there are no such surprises, but there are much more ways to build GROMACS than we can test :)