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: ----------------------- ['5.1347', '0.82078797', '1.4132666', '85.4688', '90.8162', '94.3029', '0.26152311', '0.036363248', '0.47375313', '0.31276043', '0.7767732', '0.35014332', '0.91432073', '0.44746606', '0.523864', '0.48075394', '0.4523015', '0.75993705', '0.72084256', '0.97188126', '0.73971897', '0.69888876', '0.71358261', '0.064416172', '0.076492034', '0.34730142', '0.1688373', '0.21668388', '0.85548518', '0.93675313', '0.9768157', '0.5784031', '0.99226111', '0.50670267', '0.76834979', '0.87917566', '0.15030203', '0.39754504', '0.38406876', '0.78917417', '0.35432758', '0.72707139']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si']representative atom coordinates = [[0.83444658 0.74316558 0.34789913] [0.31031066 0.56129773 0.4409883 ] [0.2622917 0.99750129 0.65820089] [0.99658833 0.21559092 0.17096706] [0.70388831 0.8997527 0.88210274] [0.49799755 0.35970518 0.01701071] [0.18151059 0.74077863 0.04036787] [0.83099114 0.40874711 0.68029927] [0.92167637 0.88407129 0.10373225] [0.05429824 0.67769524 0.55407388] [0.27578218 0.47620465 0.16974965] [0.57041835 0.17076969 0.80067824]]spacegroup = 1cell = [[4.8148, 0, 0], [-1.2542026807833, 4.6937219981073, 0], [-0.35450804425506, -0.16736884359099, 5.9274500315695]]========================================= 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":3.44,"usertime":4.20,"systime":14.20,"memmax":127736,"memavg":0} output/kim.log: --------------- 2023-04-03:14:57:44MDT * 0 * information * 0x386b560 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:57:44MDT * 1 * information * 0x386b560 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-03:14:57:44MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x386b560'.2023-04-03:14:57:44MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:57:44MDT * 0 * information * 0x386b560 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:57:44MDT * 0 * information * 0x386ba80 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:57:44MDT * 1 * information * 0x386ba80 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x386b560_Collections'.2023-04-03:14:57:44MDT * 2 * information * 0x386b560_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x386ba80'.2023-04-03:14:57:44MDT * 3 * information * 0x386b560_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:57:44MDT * 1 * information * 0x386b560 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:14:57:44MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x386b560'.2023-04-03:14:57:44MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:57:44MDT * 0 * information * 0x386b560 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:57:44MDT * 0 * information * 0x386ca60 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:57:44MDT * 1 * information * 0x386ca60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x386b560_Collections'.2023-04-03:14:57:44MDT * 2 * information * 0x386b560_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x386ca60'.2023-04-03:14:57:44MDT * 3 * information * 0x386b560_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:57:44MDT * 1 * information * 0x386b560 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:14:57:44MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x386b560'.2023-04-03:14:57:44MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.