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: ----------------------- ['11.9784', '0.50260469', '0.98808689', '100.3294', '94.2173', '99.1223', '0.68591653', '0.074375761', '0.0041414802', '0.53323651', '0.59537798', '0.1864442', '0.18920112', '0.14773771', '0.046367938', '0.55510985', '0.76116147', '0.36996414', '0.034301503', '0.70080758', '0.31830022', '0.8668515', '0.224929', '0.012719331', '0.66509207', '0.51558754', '0.30547324', '0.48438101', '0.3923374', '0.31829976', '0.13322102', '0.050198923', '0.37212241', '0.80931069', '0.0082587499', '0.13636209', '0.14181624', '0.79726284', '0.48458477', '0.220967', '0.75847616', '0.32153273']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P', 'P']representative atom coordinates = [[0.68591653 0.07437576 0.00414148] [0.53323651 0.59537798 0.1864442 ] [0.18920112 0.14773771 0.04636794] [0.55510985 0.76116147 0.36996414] [0.0343015 0.70080758 0.31830022] [0.8668515 0.224929 0.01271933] [0.66509207 0.51558754 0.30547324] [0.48438101 0.3923374 0.31829976] [0.13322102 0.05019892 0.37212241] [0.80931069 0.00825875 0.13636209] [0.14181624 0.79726284 0.48458477] [0.220967 0.75847616 0.32153273]]spacegroup = 2cell = [[11.9784, 0, 0], [-0.95448845446516, 5.9442550374536, 0], [-0.87038938740072, -2.2891710697211, 11.579547168083]]========================================= 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":3.59,"usertime":5.12,"systime":16.57,"memmax":134160,"memavg":0} output/kim.log: --------------- 2023-04-24:14:53:14MDT * 0 * information * 0x2707de0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:14:53:14MDT * 1 * information * 0x2707de0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-24:14:53:14MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2707de0'.2023-04-24:14:53:14MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:14:53:14MDT * 0 * information * 0x2707de0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:14:53:14MDT * 0 * information * 0x2708300 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:14:53:14MDT * 1 * information * 0x2708300 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2707de0_Collections'.2023-04-24:14:53:14MDT * 2 * information * 0x2707de0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2708300'.2023-04-24:14:53:14MDT * 3 * information * 0x2707de0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:14:53:14MDT * 1 * information * 0x2707de0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-24:14:53:14MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2707de0'.2023-04-24:14:53:14MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:14:53:14MDT * 0 * information * 0x2707de0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:14:53:14MDT * 0 * information * 0x2709580 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-24:14:53:14MDT * 1 * information * 0x2709580 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2707de0_Collections'.2023-04-24:14:53:14MDT * 2 * information * 0x2707de0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2709580'.2023-04-24:14:53:14MDT * 3 * information * 0x2707de0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-24:14:53:14MDT * 1 * information * 0x2707de0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-24:14:53:14MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2707de0'.2023-04-24:14:53:14MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.