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: ----------------------- [0.06554933 0.98985518 0.36329285] [0.06683378 0.4922899 0.86156682] [0.26494738 0.10153083 0.91978069] [0.2728227 0.5963651 0.39594054] [0.7923593 0.09695175 0.39373183] [0.79260144 0.60265927 0.92076666] [0.3254691 0.85547613 0.85461347] [0.31123759 0.35755711 0.38974601] [0.11915566 0.28009021 0.86419923] [0.09399087 0.15915468 0.89576644] [0.09690988 0.65618116 0.39569985] [0.60693077 0.81575797 0.38616942] [0.60428955 0.32150371 0.88984176] [0.98253745 0.10344145 0.33497527] [0.97792191 0.60675299 0.85111506] [0.51361051 0.88322244 0.81200038] [0.49690318 0.37954006 0.32686541]]spacegroup = 2cell = [[8.2624, 0, 0], [0.2181453388019, 13.027873759795, 0], [1.9811165352316, 0.95557525042004, 12.870099770577]]========================================= 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":6.20,"usertime":4.94,"systime":6.79,"memmax":319020,"memavg":0} output/kim.log: --------------- 2023-11-15:16:03:31MST * 0 * information * 0x23833c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:03:31MST * 1 * information * 0x23833c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-15:16:03:31MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23833c0'.2023-11-15:16:03:31MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:03:31MST * 0 * information * 0x23833c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:03:31MST * 0 * information * 0x2383880 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:03:31MST * 1 * information * 0x2383880 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x23833c0_Collections'.2023-11-15:16:03:31MST * 2 * information * 0x23833c0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2383880'.2023-11-15:16:03:31MST * 3 * information * 0x23833c0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:03:31MST * 1 * information * 0x23833c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-15:16:03:31MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23833c0'.2023-11-15:16:03:31MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:03:31MST * 0 * information * 0x23833c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:03:31MST * 0 * information * 0x2386b70 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:03:31MST * 1 * information * 0x2386b70 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x23833c0_Collections'.2023-11-15:16:03:31MST * 2 * information * 0x23833c0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2386b70'.2023-11-15:16:03:31MST * 3 * information * 0x23833c0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:03:31MST * 1 * information * 0x23833c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-15:16:03:31MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23833c0'.2023-11-15:16:03:31MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.