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:
-----------------------
A2B_oP24_56_ace_eParameter names:['a', 'b/a', 'c/a', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['4.7491', '1.7235055', '1.8103009', '0.63889715', '0.41550114', '0.94700885', '0.19965341', '0.64578714', '0.93695194', '0.34105637']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['O', 'O', 'O', 'Si']representative atom coordinates = [[0. 0. 0. ] [0.25 0.25 0.63889715] [0.41550114 0.94700885 0.19965341] [0.64578714 0.93695194 0.34105637]]spacegroup = 56cell = [[4.7491, 0, 0], [0, 8.1851, 0], [0, 0, 8.5973]]=========================================
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":32.85,"usertime":37.66,"systime":29.54,"memmax":172928,"memavg":0}
output/kim.log:
---------------
2023-04-05:12:00:43CDT * 0 * information * 0x39f8710 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:12:00:43CDT * 1 * information * 0x39f8710 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-05:12:00:43CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x39f8710'.2023-04-05:12:00:43CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:12:00:43CDT * 0 * information * 0x39f8710 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:12:00:43CDT * 0 * information * 0x39f8e10 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:12:00:43CDT * 1 * information * 0x39f8e10 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x39f8710_Collections'.2023-04-05:12:00:43CDT * 2 * information * 0x39f8710_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x39f8e10'.2023-04-05:12:00:43CDT * 3 * information * 0x39f8710_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:12:00:43CDT * 1 * information * 0x39f8710 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-05:12:00:43CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x39f8710'.2023-04-05:12:00:43CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:12:00:43CDT * 0 * information * 0x39f8710 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:12:00:43CDT * 0 * information * 0x39fa420 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:12:00:43CDT * 1 * information * 0x39fa420 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x39f8710_Collections'.2023-04-05:12:00:43CDT * 2 * information * 0x39f8710_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x39fa420'.2023-04-05:12:00:43CDT * 3 * information * 0x39f8710_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:12:00:43CDT * 1 * information * 0x39f8710 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-05:12:00:43CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x39f8710'.2023-04-05:12:00:44CDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.