--------------------------------------------------------------------------
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:              c001
  Local adapter:           mlx5_0
  Local port:              1

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

  Local host:   c001
  Local device: mlx5_0
--------------------------------------------------------------------------
Traceback (most recent call last):
  File "/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_001/crystal_genome_util/aflow_util.py", line 267, in aflow_command
    return subprocess.check_output(cmd_str, shell=True, stderr=subprocess.PIPE,encoding="utf-8")
  File "/usr/lib/python3.8/subprocess.py", line 415, in check_output
    return run(*popenargs, stdout=PIPE, timeout=timeout, check=True,
  File "/usr/lib/python3.8/subprocess.py", line 516, in run
    raise CalledProcessError(retcode, process.args,
subprocess.CalledProcessError: Command 'aflow --np=1 --prototype --print=json <compare/0' returned non-zero exit status 32.

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "../../td/EquilibriumCrystalStructure__TD_457028483760_001/runner", line 170, in <module>
    find_unique_materials_and_write_properties(COMPARE_DIR, prototype_label, energy_per_atom, species)
  File "/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_001/crystal_genome_util/equilibrium_crystal_structure_property_util.py", line 501, in find_unique_materials_and_write_properties
    relax_proto_des=aflow.get_prototype(relax_poscar_path)
  File "/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_001/crystal_genome_util/aflow_util.py", line 361, in get_prototype
    output=self.aflow_command([command])
  File "/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_001/crystal_genome_util/aflow_util.py", line 272, in aflow_command
    raise RuntimeError("ERROR: unexpected error from aflow command %s , error code = %d\nstderr: %s" % (cmd_str, exc.returncode, exc.stderr))
RuntimeError: ERROR: unexpected error from aflow command aflow --np=1 --prototype --print=json <compare/0 , error code = 32
stderr: EEEEE  ---------------------------------------------------------------------------------------------------------------------------- 
EEEEE  ERROR pflow::getSymmetryTolerance(): ERROR 32 in pflow::getSymmetryTolerance():: Value Error (out of range) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/te/EquilibriumCrystalStructure_AB3_hP24_149_acgi_3l_OTi__TE_494458347872_001/] - [user=bwaters2] - [host=c001.cluster] - [PID=3269911] - [date=Tue Sep 26 15:40:38 2023] - [aflow_pflow_funcs.cpp]
EEEEE  ERROR pflow::getSymmetryTolerance(): Tolerance cannot be zero (i.e. less than 1e-10): tol=4.73037e-11. - [dir=/mmfs1/scratch/bwaters2/bwaters/job-b4a3b1e8-b4c3-4642-8bbf-2df6e1a357d9-007-71ab9fdd-733a-43e5-9bb5-dc0af69224de/TE_494458347872_001-and-SM_349577644423_000-1695654205/staged_job_files/repository/te/EquilibriumCrystalStructure_AB3_hP24_149_acgi_3l_OTi__TE_494458347872_001/] - [user=bwaters2] - [host=c001.cluster] - [PID=3269911] - [date=Tue Sep 26 15:40:38 2023] - [aflow_pflow_funcs.cpp]
EEEEE  ---------------------------------------------------------------------------------------------------------------------------- 

Command exited with non-zero status 1

{"realtime":5253.38,"usertime":3349.02,"systime":3972.92,"memmax":15720936,"memavg":0}