-------------------------------------------------------------------------- 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-3-24 Local adapter: qib0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: pd-compute-3-24 Local device: qib0 -------------------------------------------------------------------------- -------------------------------------------------------------------------- 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-3-24 Local adapter: qib0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: pd-compute-3-24 Local device: qib0 -------------------------------------------------------------------------- Traceback (most recent call last): File "../../td/GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003/runner", line 101, in thetas, relaxed_energies, minimum_distances, sigmas = compute_gb_tilt_energy( File "/scratch.hyperion/kim-jobs/jobs/bwaters/job-98b8f9af-cab0-4345-86ba-ecf3f2b5e773-007-e19bddc0-f28e-4b27-81f7-e241afca0f93/TE_671775543629_001-and-SM_769176993156_000-1666132381/staged_job_files/repository/td/GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_003/compute_gb_tilt_energy.py", line 473, in compute_gb_tilt_energy raise RuntimeError( RuntimeError: Error: LAMMPS did not generate a dump file -- something probably went wrong. Command exited with non-zero status 1 {"realtime":3.78,"usertime":0.55,"systime":1.33,"memmax":29692,"memavg":0}