Installing Gromacs with GPU cd gromacs-2021.4 [or in desired version] mkdir build cd build cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_MPI=ON make make check sudo make install source /usr/local/gromacs/bin/GMXRC