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: ----------------------- representative atom coordinates = [[0.97127232 0.28634167 0.88952091] [0.54154437 0.17907748 0.68359548] [0.89954245 0.0398676 0.25140484] [0.39881354 0.51341215 0.74801532] [0.34758436 0.74175359 0.02394655] [0.69536981 0.56523004 0.87918659] [0.77355791 0.62253698 0.47845873] [0.81002745 0.91861989 0.61565122] [0.30048927 0.11246898 0.92632539] [0.84240142 0.24435074 0.55031107] [0.50191015 0.86543536 0.67292103] [0.00389548 0.59790901 0.78130601] [0. 0. 0.5 ] [0.5 0.5 0. ] [0.75299418 0.72063101 0.69834653] [0.80156893 0.42969912 0.37424781] [0.31625586 0.9206846 0.83960345]]spacegroup = 2cell = [[7.3121, 0, 0], [2.6679638417643, 7.1446113392569, 0], [0.59013721675955, 0.82929080244785, 6.5475599478257]]========================================= 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":4.71,"usertime":6.01,"systime":16.07,"memmax":191120,"memavg":0} output/kim.log: --------------- 2023-11-27:10:56:11MST * 0 * information * 0x36844d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-27:10:56:11MST * 1 * information * 0x36844d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-27:10:56:11MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x36844d0'.2023-11-27:10:56:11MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-27:10:56:11MST * 0 * information * 0x36844d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-27:10:56:11MST * 0 * information * 0x3684b90 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-27:10:56:11MST * 1 * information * 0x3684b90 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x36844d0_Collections'.2023-11-27:10:56:11MST * 2 * information * 0x36844d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3684b90'.2023-11-27:10:56:11MST * 3 * information * 0x36844d0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-27:10:56:11MST * 1 * information * 0x36844d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-27:10:56:11MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x36844d0'.2023-11-27:10:56:11MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-27:10:56:11MST * 0 * information * 0x36844d0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-27:10:56:11MST * 0 * information * 0x36860c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-27:10:56:11MST * 1 * information * 0x36860c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x36844d0_Collections'.2023-11-27:10:56:11MST * 2 * information * 0x36844d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x36860c0'.2023-11-27:10:56:11MST * 3 * information * 0x36844d0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-27:10:56:11MST * 1 * information * 0x36844d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-27:10:56:11MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x36844d0'.2023-11-27:10:56:11MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.