RuntimeError: Job process returned error code 1
Traceback (most recent call last):
File "/usr/local/bin/run_openkim_job.py", line 546, in <module>
execute_in_place(runner, runner_driver, subject, subject_driver, env)
File "/usr/local/bin/run_openkim_job.py", line 396, in execute_in_place
raise RuntimeError(f"Job process returned error code {retcode}")
RuntimeError: Job process returned error code 1
output/pipeline.stdout:
-----------------------
A13B2_hR15_166_a2h_cParameter names:['a', 'c/a', 'x2', 'x3', 'z3', 'x4', 'z4']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['5.4905681', '2.2603075', '0.11517925', '0.30329954', '0.81962341', '0.50457449', '0.83087705']model name:Sim_LAMMPS_ExTeP_LosKroesAlbe_2017_BN__SM_692329995993_000==== Building ASE atoms object with: ====representative atom symbols = ['B', 'B', 'B', 'N']representative atom coordinates = [[0. 0. 0. ] [0.82789204 0.17210796 0.4754075 ] [0.89123248 0.10876752 0.61334201] [0. 0. 0.11517925]]spacegroup = 166cell = [[5.4906, 0, 0], [-2.7453, 4.7549990820188, 0], [0, 0, 12.4104]]=========================================
output/pipeline.stderr:
-----------------------
File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 787, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 30, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 500, in get_property self.calculate(atoms, [name], system_changes) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 356, in calculate self.propagate(atoms, properties, system_changes, 0) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 379, in propagate self.initialise_lammps(atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/lammpslib.py", line 657, in initialise_lammps self.lmp.command('boundary ' + self.lammpsbc(atoms)) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 581, in command self.lib.lammps_command(self.lmp,cmd) File "/usr/local/lib/python3.8/dist-packages/lammps/core.py", line 49, in __exit__ raise self.lmp._lammps_exceptionException: ERROR: Boundary command after simulation box is defined (src/input.cpp:1366)Command exited with non-zero status 1{"realtime":21.07,"usertime":27.24,"systime":38.91,"memmax":229404,"memavg":0}
output/kim.log:
---------------
2023-04-03:13:24:11CDT * 0 * information * 0x24154d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:13:24:11CDT * 1 * information * 0x24154d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-03:13:24:11CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24154d0'.2023-04-03:13:24:11CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:13:24:11CDT * 0 * information * 0x24154d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:13:24:11CDT * 0 * information * 0x2416ad0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:13:24:11CDT * 1 * information * 0x2416ad0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x24154d0_Collections'.2023-04-03:13:24:11CDT * 2 * information * 0x24154d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2416ad0'.2023-04-03:13:24:11CDT * 3 * information * 0x24154d0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:13:24:11CDT * 1 * information * 0x24154d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:13:24:11CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24154d0'.2023-04-03:13:24:11CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:13:24:11CDT * 0 * information * 0x24154d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:13:24:11CDT * 0 * information * 0x2415bb0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:13:24:11CDT * 1 * information * 0x2415bb0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x24154d0_Collections'.2023-04-03:13:24:11CDT * 2 * information * 0x24154d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2415bb0'.2023-04-03:13:24:11CDT * 3 * information * 0x24154d0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:13:24:11CDT * 1 * information * 0x24154d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:13:24:11CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24154d0'.2023-04-03:13:24:11CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.