-------------------------------------------------------------------------- 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: c013 Local adapter: mlx5_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: c013 Local device: mlx5_0 -------------------------------------------------------------------------- Traceback (most recent call last): File "/usr/local/lib/python3.8/dist-packages/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 --prim < compare/0 | aflow --np=1 --prototype --print=json' returned non-zero exit status 12. During handling of the above exception, another exception occurred: Traceback (most recent call last): File "../../td/EquilibriumCrystalStructure__TD_457028483760_002/runner", line 170, in find_unique_materials_and_write_properties(COMPARE_DIR, prototype_label, energy_per_atom, species) File "/usr/local/lib/python3.8/dist-packages/crystal_genome_util/property_util/equilibrium_crystal_structure.py", line 215, in find_unique_materials_and_write_properties relax_proto_des=aflow.get_prototype(relax_poscar_path) File "/usr/local/lib/python3.8/dist-packages/crystal_genome_util/aflow_util.py", line 355, in get_prototype output=self.aflow_command([ File "/usr/local/lib/python3.8/dist-packages/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 --prim < compare/0 | aflow --np=1 --prototype --print=json , error code = 12 stderr: [31mEEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE[0m[31m[5m[1m ERROR [0m[31misTranslationVector(): ERROR 31 in isTranslationVector():: Value Error (illegal value) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-3a9a4065-ba57-4a15-b94a-be54234f14dd-007-136f35f5-caa6-4d2f-9abb-107a356065b3/TE_462252167002_002-and-SM_513612626462_000-1713995402/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_002/] - [user=bwaters2] - [host=c013] - [PID=1651362] - [date=Wed May 1 19:03:02 2024] - [aflow_xatom.cpp] EEEEE[0m[31m[5m[1m ERROR [0m[31misTranslationVector(): Zero tolerance: 1.67873e-12 - [dir=/mmfs1/scratch/bwaters2/bwaters/job-3a9a4065-ba57-4a15-b94a-be54234f14dd-007-136f35f5-caa6-4d2f-9abb-107a356065b3/TE_462252167002_002-and-SM_513612626462_000-1713995402/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_002/] - [user=bwaters2] - [host=c013] - [PID=1651362] - [date=Wed May 1 19:03:02 2024] - [aflow_xatom.cpp] EEEEE ---------------------------------------------------------------------------------------------------------------------------- [0m[31mEEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE[0m[31m[5m[1m ERROR [0m[31mXSTRUCTURE>>: ERROR 12 in XSTRUCTURE>>:: Input Error (missing flag) - [dir=/mmfs1/scratch/bwaters2/bwaters/job-3a9a4065-ba57-4a15-b94a-be54234f14dd-007-136f35f5-caa6-4d2f-9abb-107a356065b3/TE_462252167002_002-and-SM_513612626462_000-1713995402/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_002/] - [user=bwaters2] - [host=c013] - [PID=1651363] - [date=Wed May 1 19:03:02 2024] - [aflow_xatom.cpp] EEEEE[0m[31m[5m[1m ERROR [0m[31mXSTRUCTURE>>: No input - [dir=/mmfs1/scratch/bwaters2/bwaters/job-3a9a4065-ba57-4a15-b94a-be54234f14dd-007-136f35f5-caa6-4d2f-9abb-107a356065b3/TE_462252167002_002-and-SM_513612626462_000-1713995402/staged_job_files/repository/te/EquilibriumCrystalStructure_A7B4_aP22_2_7i_4i_OTi__TE_462252167002_002/] - [user=bwaters2] - [host=c013] - [PID=1651363] - [date=Wed May 1 19:03:02 2024] - [aflow_xatom.cpp] EEEEE ---------------------------------------------------------------------------------------------------------------------------- [0m Command exited with non-zero status 1 {"realtime":4183.97,"usertime":5684.69,"systime":39817.24,"memmax":243812,"memavg":0}