-------------------------------------------------------------------------- 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: c440-044 Local adapter: hfi1_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c440-044 Local device: hfi1_0 -------------------------------------------------------------------------- -------------------------------------------------------------------------- MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1. NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. -------------------------------------------------------------------------- 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":2.61,"usertime":0.36,"systime":0.84,"memmax":45352,"memavg":0}