Portability¶
MPI 3.0 is now required, 2.0 no longer supported¶
When building with MPI library, GROMACS 2026 requires it to be conformant with MPI 3.0. This should not be a problem as long as you are using MPI library from the past decade (e.g., OpenMPI 1.8+, MPICH 3.0+).
Full support for HIP as GPU backend¶
The HIP backend can now be used for offloading all GPU kernels to AMD devices. Ported kernels include direct GPU-to-GPU communication and GPU-only run path.
MKL can now be found more easily from non-oneAPI distributions¶
The CMake support for finding and using MKL is now more flexible, including now being able to find and link MKL when it was installed from Debian’s repositories.