--------------------------------------------------------------------------
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
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "/scratch.hyperion/kim-jobs/jobs/bwaters/job-9c97c054-2abf-49d8-8a76-8cc09006bb77-007-2f0b4aab-f2dc-4a93-bb1c-71cb8bc5de12/TE_558145380113_000-and-SM_786004631953_000-1659472496/staged_job_files/repository/td/GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002/compute_isolated_atom_energy.py", line 81, in compute_isolated_atom_energy
    subprocess.check_call(
  File "/usr/lib/python3.8/subprocess.py", line 364, in check_call
    raise CalledProcessError(retcode, cmd)
subprocess.CalledProcessError: Command '['lammps', '-i', 'output/isolated_atom_energy.lammps']' returned non-zero exit status 1.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002/runner", line 80, in <module>
    isolated_atom_energy = compute_isolated_atom_energy(
  File "/scratch.hyperion/kim-jobs/jobs/bwaters/job-9c97c054-2abf-49d8-8a76-8cc09006bb77-007-2f0b4aab-f2dc-4a93-bb1c-71cb8bc5de12/TE_558145380113_000-and-SM_786004631953_000-1659472496/staged_job_files/repository/td/GrainBoundaryCubicCrystalSymmetricTiltRelaxedEnergyVsAngle__TD_410381120771_002/compute_isolated_atom_energy.py", line 91, in compute_isolated_atom_energy
    raise RuntimeError("LAMMPS did not exit properly:\n" + extrainfo)
RuntimeError: LAMMPS did not exit properly:
LAMMPS log file output/isolated_atom_energy.lammps.log not found
Command exited with non-zero status 1

{"realtime":2.28,"usertime":0.53,"systime":1.34,"memmax":37008,"memavg":0}