You might want to ask your question to the Gromacs community -- they can probably be more helpful than we can (we know little / nothing about Gromacs).
Good luck! On Feb 11, 2021, at 10:46 AM, Wenhao Yao via users <users@lists.open-mpi.org<mailto:users@lists.open-mpi.org>> wrote: Thanks for helping me though it a question out of topic, Could I know under which category should I run the given command from your side. For example under OPENMPI's or any of GROMACS... Thanks for your attention, I appreciate any suggestions from your side. Best, On Thu, Feb 11, 2021 at 3:36 AM Gilles Gouaillardet via users <users@lists.open-mpi.org<mailto:users@lists.open-mpi.org>> wrote: This is not an Open MPI question, and hence not a fit for this mailing list. But here we go: first, try cmake -DGMX_MPI=ON ... if it fails, try cmake -DGMX_MPI=ON -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx ... Cheers, Gilles ----- Original Message ----- Hi, MPI developers and users, I want to run GROMACS using gmx_mpi rather than gmx, could you give me a hand on how to do that? Thanks a lot! Cheers, -- Jeff Squyres jsquy...@cisco.com<mailto:jsquy...@cisco.com>
