-------------------------------------------------------------------------- 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: acn64 Local adapter: mlx5_0 Local port: 1 -------------------------------------------------------------------------- -------------------------------------------------------------------------- WARNING: There was an error initializing an OpenFabrics device. Local host: acn64 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=/scratch.global/bwaters/jobs/bwaters/job-63ba9085-bb84-430f-bbac-5f58bf7f149e-007-184b04ed-5f49-4395-aa36-ea269c4078e9/TE_766472130989_002-and-SM_349577644423_000-1715206473/staged_job_files/repository/te/EquilibriumCrystalStructure_AB6_hP14_163_c_i_OTi__TE_766472130989_002/] - [user=bwaters] - [host=acn64] - [PID=98268] - [date=Wed May 8 18:55:56 2024] - [aflow_xatom.cpp] EEEEE[0m[31m[5m[1m ERROR [0m[31misTranslationVector(): Zero tolerance: 3.12252e-13 - [dir=/scratch.global/bwaters/jobs/bwaters/job-63ba9085-bb84-430f-bbac-5f58bf7f149e-007-184b04ed-5f49-4395-aa36-ea269c4078e9/TE_766472130989_002-and-SM_349577644423_000-1715206473/staged_job_files/repository/te/EquilibriumCrystalStructure_AB6_hP14_163_c_i_OTi__TE_766472130989_002/] - [user=bwaters] - [host=acn64] - [PID=98268] - [date=Wed May 8 18:55:56 2024] - [aflow_xatom.cpp] EEEEE ---------------------------------------------------------------------------------------------------------------------------- [0m[31mEEEEE ---------------------------------------------------------------------------------------------------------------------------- EEEEE[0m[31m[5m[1m ERROR [0m[31mXSTRUCTURE>>: ERROR 12 in XSTRUCTURE>>:: Input Error (missing flag) - [dir=/scratch.global/bwaters/jobs/bwaters/job-63ba9085-bb84-430f-bbac-5f58bf7f149e-007-184b04ed-5f49-4395-aa36-ea269c4078e9/TE_766472130989_002-and-SM_349577644423_000-1715206473/staged_job_files/repository/te/EquilibriumCrystalStructure_AB6_hP14_163_c_i_OTi__TE_766472130989_002/] - [user=bwaters] - [host=acn64] - [PID=98269] - [date=Wed May 8 18:55:56 2024] - [aflow_xatom.cpp] EEEEE[0m[31m[5m[1m ERROR [0m[31mXSTRUCTURE>>: No input - [dir=/scratch.global/bwaters/jobs/bwaters/job-63ba9085-bb84-430f-bbac-5f58bf7f149e-007-184b04ed-5f49-4395-aa36-ea269c4078e9/TE_766472130989_002-and-SM_349577644423_000-1715206473/staged_job_files/repository/te/EquilibriumCrystalStructure_AB6_hP14_163_c_i_OTi__TE_766472130989_002/] - [user=bwaters] - [host=acn64] - [PID=98269] - [date=Wed May 8 18:55:56 2024] - [aflow_xatom.cpp] EEEEE ---------------------------------------------------------------------------------------------------------------------------- [0m Command exited with non-zero status 1 {"realtime":701.91,"usertime":566.67,"systime":119.03,"memmax":4063772,"memavg":0}