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: ----------------------- [0.92984196 0.95199332 0.62761533] [0.16187099 0.88405612 0.6316394 ] [0.05692792 0.47453561 0.84527186] [0.95515242 0.71691896 0.84021232] [0.20592404 0.72250266 0.00653618] [0.93044185 0.46900179 0.6154886 ] [0.56863772 0.49757302 0.86430252] [0.33747961 0.99087355 0.7364068 ] [0.94781359 0.98077705 0.8967514 ] [0.31103503 0.8202791 0.95438295] [0.26390647 0.27158828 0.91676356] [0.74986642 0.13798367 0.72489948] [0.30157459 0.32194573 0.58474125] [0.56104784 0.6282652 0.65328364] [0.05002872 0.85776716 0.58468605] [0.94500031 0.55637898 0.81570776] [0.20788489 0.0143443 0.87339608]]spacegroup = 4cell = [[6.369, 0, 0], [0, 5.9624, 0], [2.3641553185828, 0, 11.226878160897]]========================================= 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":7.72,"usertime":6.77,"systime":9.13,"memmax":174252,"memavg":0} output/kim.log: --------------- 2023-11-14:13:21:34MST * 0 * information * 0x20671d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:34MST * 1 * information * 0x20671d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-14:13:21:34MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20671d0'.2023-11-14:13:21:34MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:34MST * 0 * information * 0x20671d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:34MST * 0 * information * 0x2067660 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:34MST * 1 * information * 0x2067660 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x20671d0_Collections'.2023-11-14:13:21:34MST * 2 * information * 0x20671d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2067660'.2023-11-14:13:21:34MST * 3 * information * 0x20671d0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:34MST * 1 * information * 0x20671d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:21:34MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20671d0'.2023-11-14:13:21:34MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:34MST * 0 * information * 0x20671d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:34MST * 0 * information * 0x2068810 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:34MST * 1 * information * 0x2068810 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x20671d0_Collections'.2023-11-14:13:21:34MST * 2 * information * 0x20671d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2068810'.2023-11-14:13:21:34MST * 3 * information * 0x20671d0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:34MST * 1 * information * 0x20671d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:21:34MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20671d0'.2023-11-14:13:21:34MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.