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: ----------------------- Parameter names:['a', 'b/a', 'c/a', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['10.5323', '0.35847821', '0.51579427', '0.83830444', '0.68631512', '0.16393042', '0.85038795', '0.96242522', '0.8610639', '0.89557039', '0.57328414', '0.31467024', '0.90659585', '0.85438023', '0.99972178', '0.72108519', '0.65371174', '0.15326365']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['C', 'H', 'H', 'O', 'O']representative atom coordinates = [[0.83830444 0.68631512 0.16393042] [0.85038795 0.96242522 0.8610639 ] [0.89557039 0.57328414 0.31467024] [0.90659585 0.85438023 0.99972178] [0.72108519 0.65371174 0.15326365]]spacegroup = 33cell = [[10.5323, 0, 0], [0, 3.7756, 0], [0, 0, 5.4325]]========================================= 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":3.80,"usertime":4.18,"systime":10.56,"memmax":126936,"memavg":0} output/kim.log: --------------- 2023-11-17:14:06:28MST * 0 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:14:06:28MST * 1 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-17:14:06:28MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x1c28ab0'.2023-11-17:14:06:28MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:14:06:28MST * 0 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:14:06:28MST * 0 * information * 0x1c28fa0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:14:06:28MST * 1 * information * 0x1c28fa0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x1c28ab0_Collections'.2023-11-17:14:06:28MST * 2 * information * 0x1c28ab0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x1c28fa0'.2023-11-17:14:06:28MST * 3 * information * 0x1c28ab0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:14:06:28MST * 1 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:14:06:28MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x1c28ab0'.2023-11-17:14:06:28MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:14:06:28MST * 0 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:14:06:28MST * 0 * information * 0x1c29e40 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:14:06:28MST * 1 * information * 0x1c29e40 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x1c28ab0_Collections'.2023-11-17:14:06:28MST * 2 * information * 0x1c28ab0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x1c29e40'.2023-11-17:14:06:28MST * 3 * information * 0x1c28ab0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:14:06:28MST * 1 * information * 0x1c28ab0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:14:06:28MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x1c28ab0'.2023-11-17:14:06:28MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.