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. 0. 0.42103578] [0. 0. 0.78942874] [0. 0. 0.10526689] [0. 0. 0.99997353] [0. 0. 0.57893489] [0.33333333 0.66666667 0.6315554 ] [0.33333333 0.66666667 0.94735182] [0.33333333 0.66666667 0.52627409] [0.33333333 0.66666667 0.73684203] [0.33333333 0.66666667 0.31577466] [0.33333333 0.66666667 0.15789526] [0.66666667 0.33333333 0.26311478] [0.66666667 0.33333333 0.36839622] [0.66666667 0.33333333 0.47368651] [0.66666667 0.33333333 0.05263009] [0.66666667 0.33333333 0.68419366] [0.66666667 0.33333333 0.84209103]]spacegroup = 156cell = [[3.094, 0, 0], [-1.547, 2.6794825993091, 0], [0, 0, 48.0928]]========================================= 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":38.24,"usertime":46.48,"systime":32.89,"memmax":114476,"memavg":0} output/kim.log: --------------- 2023-04-17:12:42:07CDT * 0 * information * 0x2c250d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-17:12:42:07CDT * 1 * information * 0x2c250d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-17:12:42:07CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2c250d0'.2023-04-17:12:42:07CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-17:12:42:07CDT * 0 * information * 0x2c250d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-17:12:42:07CDT * 0 * information * 0x2c257d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-17:12:42:07CDT * 1 * information * 0x2c257d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2c250d0_Collections'.2023-04-17:12:42:07CDT * 2 * information * 0x2c250d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2c257d0'.2023-04-17:12:42:07CDT * 3 * information * 0x2c250d0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-17:12:42:07CDT * 1 * information * 0x2c250d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-17:12:42:07CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2c250d0'.2023-04-17:12:42:07CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-17:12:42:07CDT * 0 * information * 0x2c250d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-17:12:42:07CDT * 0 * information * 0x2c26ff0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-17:12:42:07CDT * 1 * information * 0x2c26ff0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2c250d0_Collections'.2023-04-17:12:42:07CDT * 2 * information * 0x2c250d0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2c26ff0'.2023-04-17:12:42:07CDT * 3 * information * 0x2c250d0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-17:12:42:07CDT * 1 * information * 0x2c250d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-17:12:42:07CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2c250d0'.2023-04-17:12:42:08CDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.