* Error (Neighbor List) : "Collision of atoms 5 and 7. Their distance is 6.28412e-06. " : 205:kimpy/neighlist/neighbor_list.cpp Traceback (most recent call last): File "/mmfs1/scratch/bwaters2/bwaters/job-a2bd1c20-02b8-47f8-a2e6-fd3a0009c0eb-007-87361abf-aea0-4f45-b08c-23a7e2d7057f/TE_448573160772_000-and-MO_612732924171_001-1683308004/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_000/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 --compare_materials -D compare --no_scale_volume --screen_only --quiet --print=json' 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_000/runner", line 181, in comparison=aflow.compare_materials_dir(COMPARE_DIR) File "/mmfs1/scratch/bwaters2/bwaters/job-a2bd1c20-02b8-47f8-a2e6-fd3a0009c0eb-007-87361abf-aea0-4f45-b08c-23a7e2d7057f/TE_448573160772_000-and-MO_612732924171_001-1683308004/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_000/util/aflow_util.py", line 309, in compare_materials_dir output=self.aflow_command([ File "/mmfs1/scratch/bwaters2/bwaters/job-a2bd1c20-02b8-47f8-a2e6-fd3a0009c0eb-007-87361abf-aea0-4f45-b08c-23a7e2d7057f/TE_448573160772_000-and-MO_612732924171_001-1683308004/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_000/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 --compare_materials -D compare --no_scale_volume --screen_only --quiet --print=json , error code = 32 stderr: Command exited with non-zero status 1 {"realtime":8.25,"usertime":3.59,"systime":3.71,"memmax":97164,"memavg":0}