* Error (Neighbor List) : "Collision of atoms 1 and 18. Their distance is 3.89895e-06. " : 205:kimpy/neighlist/neighbor_list.cpp * Error (Neighbor List) : "Collision of atoms 5 and 10. Their distance is 9.90297e-06. " : 205:kimpy/neighlist/neighbor_list.cpp * Error (Neighbor List) : "Collision of atoms 9 and 743. Their distance is 9.78133e-06. " : 205:kimpy/neighlist/neighbor_list.cpp Traceback (most recent call last): File "/work2/08773/bwaters/stampede2/bwaters/job-6b792788-3a57-4f98-9d88-887708e179fa-007-242b096b-1d31-4cbb-937f-f35fdd5e1922/TE_619665711722_000-and-MO_612732924171_001-1680817756/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 50. 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 "/work2/08773/bwaters/stampede2/bwaters/job-6b792788-3a57-4f98-9d88-887708e179fa-007-242b096b-1d31-4cbb-937f-f35fdd5e1922/TE_619665711722_000-and-MO_612732924171_001-1680817756/staged_job_files/repository/td/EquilibriumCrystalStructure__TD_457028483760_000/util/aflow_util.py", line 309, in compare_materials_dir output=self.aflow_command([ File "/work2/08773/bwaters/stampede2/bwaters/job-6b792788-3a57-4f98-9d88-887708e179fa-007-242b096b-1d31-4cbb-937f-f35fdd5e1922/TE_619665711722_000-and-MO_612732924171_001-1680817756/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 = 50 stderr: Command exited with non-zero status 1 {"realtime":853.14,"usertime":3361.65,"systime":16696.59,"memmax":285056,"memavg":0}