-------------------------------------------------------------------------- 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: pd-compute-3-40 Local adapter: qib0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: pd-compute-3-40 Local device: qib0 -------------------------------------------------------------------------- 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":1.31,"usertime":0.18,"systime":0.43,"memmax":37020,"memavg":0}