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', '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:['3.9925', '1.7008641', '1.7889793', '0.50569647', '0.81728322', '0.41739587', '0.55850285', '0.69200965', '0.085166902', '0.82945764', '0.50568715', '0.58338846', '0.67811818', '0.77858844', '0.25137073', '0.25761526', '0.67061924', '0.44218739', '0.71709881', '0.78938876', '0.9352991']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['C', 'C', 'O', 'O', 'O', 'O']representative atom coordinates = [[0.50569647 0.81728322 0.41739587] [0.55850285 0.69200965 0.0851669 ] [0.82945764 0.50568715 0.58338846] [0.67811818 0.77858844 0.25137073] [0.25761526 0.67061924 0.44218739] [0.71709881 0.78938876 0.9352991 ]]spacegroup = 19cell = [[3.9925, 0, 0], [0, 6.7907, 0], [0, 0, 7.1425]]========================================= 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":4.12,"usertime":5.82,"systime":17.47,"memmax":178916,"memavg":0} output/kim.log: --------------- 2023-09-22:13:38:23MDT * 0 * information * 0x333bb40 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-22:13:38:23MDT * 1 * information * 0x333bb40 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-22:13:38:23MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x333bb40'.2023-09-22:13:38:23MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-22:13:38:23MDT * 0 * information * 0x333bb40 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-22:13:38:23MDT * 0 * information * 0x333bfd0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-22:13:38:23MDT * 1 * information * 0x333bfd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x333bb40_Collections'.2023-09-22:13:38:23MDT * 2 * information * 0x333bb40_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x333bfd0'.2023-09-22:13:38:23MDT * 3 * information * 0x333bb40_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-22:13:38:23MDT * 1 * information * 0x333bb40 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-22:13:38:23MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x333bb40'.2023-09-22:13:38:23MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-22:13:38:23MDT * 0 * information * 0x333bb40 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-22:13:38:23MDT * 0 * information * 0x333d1f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-22:13:38:23MDT * 1 * information * 0x333d1f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x333bb40_Collections'.2023-09-22:13:38:23MDT * 2 * information * 0x333bb40_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x333d1f0'.2023-09-22:13:38:23MDT * 3 * information * 0x333bb40_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-22:13:38:23MDT * 1 * information * 0x333bb40 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-22:13:38:23MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x333bb40'.2023-09-22:13:38:23MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.