On Thu, Aug 20, 2020 at 3:22 AM Carlo Nervi via users < users@lists.open-mpi.org> wrote:
> Dear OMPI community, > I'm a simple end-user with no particular experience. > I compile quantum chemical programs and use them in parallel. > Which code? Some QC codes behave differently than traditional MPI codes in a NUMA context and it is worth mentioning it explicitly if you are using NWChem, GAMES, MOLPRO, or other code that uses GA or DDI. If you are running VASP, CP2K, or other code that uses MPI in a more conventional manner, don't worry about it. Jeff -- Jeff Hammond jeff.scie...@gmail.com http://jeffhammond.github.io/
