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: ----------------------- [0.71167452 0.49579733 0.84161611] [0.9200071 0.57469287 0.22780915] [0.91030605 0.36362147 0.16693759] [0.90735289 0.11265916 0.68307077] [0.74045401 0.04198515 0.68089593] [0.93655339 0.2179553 0.92143068] [0.84911985 0.81290795 0.45847576] [0.66224664 0.36857244 0.31694668] [0.92527292 0.82781238 0.17701794] [0.64276628 0.98836913 0.84961571] [0.8462834 0.24228974 0.97609781] [0.65609498 0.11045359 0.15382094] [0.61221322 0.67424087 0.40488199] [0.6266302 0.6305916 0.75649915] [0.92016843 0.41912053 0.27301321] [0.80570759 0.07904039 0.59924308] [0.7665055 0.02989 0.03363023]]spacegroup = 2cell = [[8.5982, 0, 0], [0.99304793071367, 6.6116395430563, 0], [-2.5817165101463, 2.3883901832614, 7.1583603348629]]========================================= 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":3.89,"usertime":5.35,"systime":16.47,"memmax":217668,"memavg":0} output/kim.log: --------------- 2023-11-14:13:21:30MST * 0 * information * 0x2d20f30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:30MST * 1 * information * 0x2d20f30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-14:13:21:30MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d20f30'.2023-11-14:13:21:30MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:30MST * 0 * information * 0x2d20f30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:30MST * 0 * information * 0x2d21360 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:30MST * 1 * information * 0x2d21360 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d20f30_Collections'.2023-11-14:13:21:30MST * 2 * information * 0x2d20f30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d21360'.2023-11-14:13:21:30MST * 3 * information * 0x2d20f30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:30MST * 1 * information * 0x2d20f30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:21:30MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d20f30'.2023-11-14:13:21:30MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:30MST * 0 * information * 0x2d20f30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:30MST * 0 * information * 0x2d226a0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:21:30MST * 1 * information * 0x2d226a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2d20f30_Collections'.2023-11-14:13:21:30MST * 2 * information * 0x2d20f30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d226a0'.2023-11-14:13:21:30MST * 3 * information * 0x2d20f30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:21:30MST * 1 * information * 0x2d20f30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:21:30MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2d20f30'.2023-11-14:13:21:30MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.