/usr/local/lib/python3.8/dist-packages/ase/atoms.py:967: VisibleDeprecationWarning: Use get_global_number_of_atoms() instead
  warnings.warn('Use get_global_number_of_atoms() instead',
Traceback (most recent call last):
  File "../../td/SurfaceEnergyCubicCrystalBrokenBondFit__TD_955413365818_004/runner", line 391, in <module>
    f.write(template.render(**results))
  File "/usr/local/lib/python3.8/dist-packages/jinja2/environment.py", line 1301, in render
    self.environment.handle_exception()
  File "/usr/local/lib/python3.8/dist-packages/jinja2/environment.py", line 936, in handle_exception
    raise rewrite_traceback_stack(source=source)
  File "/mmfs1/scratch/bwaters2/bwaters/job-98b7fa3a-2ac9-4fd9-b612-399fdeffaa5d-007-78e787c3-ebfe-4548-966a-88922fc21a74/TE_658176966451_004-and-MO_370837021112_000-1695189689/staged_job_files/repository/te/SurfaceEnergyCubicCrystalBrokenBondFit_fcc_Pt__TE_658176966451_004/results.edn.tpl", line 6, in top-level template code
    "source-value"  ["@<crystal_structure>@"]
jinja2.exceptions.UndefinedError: 'crystal_structure' is undefined
Command exited with non-zero status 1

{"realtime":6656.81,"usertime":5015.68,"systime":55.58,"memmax":914800,"memavg":0}