RuntimeError: Job process returned error code 1 Traceback (most recent call last): File "/usr/local/bin/run_openkim_job.py", line 546, in 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: ----------------------- ['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['4.4047', '1.6143665', '0.97441369', '61.8402', '0.32550204', '0.96273838', '0.87334756', '0.073718017', '0.24232287', '0.85631657', '0.532338', '0.26726333', '0.31251939', '0.4368971', '0.25895321', '0.85498429', '0.31521191', '0.19174281', '0.7405473', '0.660582', '0.3269794', '0.07240481']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['H', 'H', 'H', 'H', 'O', 'O']representative atom coordinates = [[0.12665244 0.96273838 0.32550204] [0.14368343 0.24232287 0.07371802] [0.68748061 0.26726333 0.532338 ] [0.14501571 0.25895321 0.4368971 ] [0.2594527 0.19174281 0.31521191] [0.92759519 0.3269794 0.660582 ]]spacegroup = 4cell = [[4.292, 0, 0], [0, 7.1108, 0], [-2.0787202300013, 0, 3.8833367476158]]========================================= output/pipeline.stderr: ----------------------- File "/usr/local/lib/python3.8/dist-packages/ase/atoms.py", line 788, in get_forces forces = self._calc.get_forces(self) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/abc.py", line 23, in get_forces return self.get_property('forces', atoms) File "/usr/local/lib/python3.8/dist-packages/ase/calculators/calculator.py", line 737, 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":3.82,"usertime":6.86,"systime":21.34,"memmax":126864,"memavg":0} output/kim.log: --------------- 2023-09-19:18:07:49MDT * 0 * information * 0x28f9970 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-19:18:07:49MDT * 1 * information * 0x28f9970 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-19:18:07:49MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28f9970'.2023-09-19:18:07:49MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-19:18:07:49MDT * 0 * information * 0x28f9970 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-19:18:07:49MDT * 0 * information * 0x28f9e00 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-19:18:07:49MDT * 1 * information * 0x28f9e00 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x28f9970_Collections'.2023-09-19:18:07:49MDT * 2 * information * 0x28f9970_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28f9e00'.2023-09-19:18:07:49MDT * 3 * information * 0x28f9970_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-19:18:07:49MDT * 1 * information * 0x28f9970 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-19:18:07:49MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28f9970'.2023-09-19:18:07:49MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-19:18:07:49MDT * 0 * information * 0x28f9970 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-19:18:07:49MDT * 0 * information * 0x28fad30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-19:18:07:49MDT * 1 * information * 0x28fad30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x28f9970_Collections'.2023-09-19:18:07:49MDT * 2 * information * 0x28f9970_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28fad30'.2023-09-19:18:07:49MDT * 3 * information * 0x28f9970_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-19:18:07:49MDT * 1 * information * 0x28f9970 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-19:18:07:49MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x28f9970'.2023-09-19:18:07:49MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.