-------------------------------------------------------------------------- By default, for Open MPI 4.0 and later, infiniband ports on a device are not used by default. The intent is to use UCX for these devices. You can override this policy by setting the btl_openib_allow_ib MCA parameter to true. Local host: c429-012 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c429-012 Local device: hfi1_0 -------------------------------------------------------------------------- Error: Isolated atom energy parsed from LAMMPS is not numerical. Check the LAMMPS log for errors. Exiting... Command exited with non-zero status 1 {"realtime":2.20,"usertime":0.41,"systime":0.49,"memmax":45400,"memavg":0}