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: ----------------------- [0.53787427 0.28897077 0.38521248] [0.74958506 0.78669083 0.32017794] [0.13420404 0.77151708 0.10766276] [0.36138288 0.76048633 0.32364324] [0.30400924 0.71397819 0.17262042] [0.51166776 0.21355891 0.16299929] [0.7183395 0.28471863 0.15774796] [0.9211721 0.27279029 0.18000525] [0.66194059 0.24148892 0.00465199] [0.33962161 0.2292439 0.50047909] [0.6403736 0.18433328 0.10974035] [0.38316605 0.81614252 0.21837318] [0.40463269 0.31458579 0.4051281 ] [0.63821147 0.81682647 0.40230694] [0.79306427 0.31706598 0.2276838 ] [0.01250482 0.81292078 0.09814585] [0.74672464 0.68555502 0.91307531]]spacegroup = 10cell = [[12.5784, 0, 0], [0, 8.5594, 0], [4.1825801337271, 0, 14.644832111873]]========================================= 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":10.98,"usertime":9.88,"systime":8.33,"memmax":249844,"memavg":0} output/kim.log: --------------- 2023-04-04:14:05:34MDT * 0 * information * 0x22e02e0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-04:14:05:34MDT * 1 * information * 0x22e02e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-04:14:05:34MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e02e0'.2023-04-04:14:05:34MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-04:14:05:34MDT * 0 * information * 0x22e02e0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-04:14:05:34MDT * 0 * information * 0x22e07a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-04:14:05:34MDT * 1 * information * 0x22e07a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x22e02e0_Collections'.2023-04-04:14:05:34MDT * 2 * information * 0x22e02e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e07a0'.2023-04-04:14:05:34MDT * 3 * information * 0x22e02e0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-04:14:05:34MDT * 1 * information * 0x22e02e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-04:14:05:34MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e02e0'.2023-04-04:14:05:34MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-04:14:05:34MDT * 0 * information * 0x22e02e0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-04:14:05:34MDT * 0 * information * 0x31f9900 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-04:14:05:34MDT * 1 * information * 0x31f9900 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x22e02e0_Collections'.2023-04-04:14:05:34MDT * 2 * information * 0x22e02e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31f9900'.2023-04-04:14:05:34MDT * 3 * information * 0x22e02e0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-04:14:05:34MDT * 1 * information * 0x22e02e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-04:14:05:34MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e02e0'.2023-04-04:14:05:34MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.