Solve the spack install gromacs+cuda+mpi not compatible with [email protected]

For a temporary solution: you can merely download their upstream release from here that fixed the cuda-11 not compatible issue. and put them to /path/to/spack/var/spack/cache/_source-cache/archive/cd/cd12bd4977e19533c1ea189f1c069913c86238a8a227c5a458140b865e6e3dc5.tar.gz.

The checksum can be gotten by sha256sum gromacs-prepare-2020.4.tar.gz. Besides, you should modify the 2020.4 checksum in /path/to/spack/var/spack/repos/builtin/packages/gromacs/, add version('2020.4', sha256='cd12bd4977e19533c1ea189f1c069913c86238a8a227c5a458140b865e6e3dc5').

Then you can simply run spack install [email protected]+mpi+cuda