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: ----------------------- [0.49153559 0.97314617 0.2483807 ] [0.76020221 0.51868967 0.04433013] [0.17826496 0.16576734 0.1895582 ] [0.80702031 0.75351561 0.18636423] [0.82922616 0.21723301 0.81111174] [0.18186724 0.83040682 0.80105359] [0.66827942 0.66718214 0.33509062] [0.31477224 0.30451602 0.32494143] [0.68181303 0.29449534 0.30198275] [0.32292009 0.69373997 0.6751306 ] [0.82380966 0.87123103 0.80592561] [0.191697 0.19958362 0.82806881] [0.17995283 0.78938524 0.1633857 ] [0.81053813 0.17557564 0.148794 ] [0.31872222 0.33224053 0.69861783] [0.68699112 0.71287603 0.68779847] [0.30962916 0.66498791 0.30643397]]spacegroup = 1cell = [[10.6084, 0, 0], [-0.08195442043434, 10.290473658339, 0], [-0.43620826627194, -1.0079818323569, 10.031553579784]]========================================= 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":4.37,"usertime":4.57,"systime":13.51,"memmax":164956,"memavg":0} output/kim.log: --------------- 2023-04-06:15:32:29MDT * 0 * information * 0x2d05530 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:15:32:29MDT * 1 * information * 0x2d05530 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-06:15:32:29MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d05530'.2023-04-06:15:32:29MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:15:32:29MDT * 0 * information * 0x2d05530 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:15:32:29MDT * 0 * information * 0x2d059c0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:15:32:29MDT * 1 * information * 0x2d059c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d05530_Collections'.2023-04-06:15:32:29MDT * 2 * information * 0x2d05530_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d059c0'.2023-04-06:15:32:29MDT * 3 * information * 0x2d05530_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:15:32:29MDT * 1 * information * 0x2d05530 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-06:15:32:29MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d05530'.2023-04-06:15:32:29MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:15:32:29MDT * 0 * information * 0x2d05530 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:15:32:29MDT * 0 * information * 0x2d06d10 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-06:15:32:29MDT * 1 * information * 0x2d06d10 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d05530_Collections'.2023-04-06:15:32:29MDT * 2 * information * 0x2d05530_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d06d10'.2023-04-06:15:32:29MDT * 3 * information * 0x2d05530_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-06:15:32:29MDT * 1 * information * 0x2d05530 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-06:15:32:29MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d05530'.2023-04-06:15:32:29MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.