cmake .. -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl -DGMX_GPU=CUDA -DMPI_CXX_COMPILER=mpicxx
Ref: https://blog.csdn.net/huiyoooo/article/details/128015155
sudo apt install lightdm
sudo dpkg-reconfigure gdm3
cmake .. -DGMX_MPI=on -DGMX_FFT_LIBRARY=mkl -DGMX_GPU=CUDA -DMPI_CXX_COMPILER=mpicxx
Ref: https://blog.csdn.net/huiyoooo/article/details/128015155
sudo apt install lightdm
sudo dpkg-reconfigure gdm3