--------------------------------------------------------------------------
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:              c451-074
  Local adapter:           hfi1_0
  Local port:              1

--------------------------------------------------------------------------
--------------------------------------------------------------------------
WARNING: There was an error initializing an OpenFabrics device.

  Local host:   c451-074
  Local device: hfi1_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "/work2/08773/bwaters/stampede2/bwaters/job-c09a622c-60cc-4063-ac65-fd2db1c720d4-007-96ca7f7e-8630-4300-8f24-fc658e194326/TE_729107030375_000-and-SM_786004631953_000-1659396483/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 "/work2/08773/bwaters/stampede2/bwaters/job-c09a622c-60cc-4063-ac65-fd2db1c720d4-007-96ca7f7e-8630-4300-8f24-fc658e194326/TE_729107030375_000-and-SM_786004631953_000-1659396483/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":5.05,"usertime":7.53,"systime":20.28,"memmax":55816,"memavg":0}