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: ----------------------- [0.66666667 0.33333333 0.70370561] [0.66666667 0.33333333 0.2592665 ] [0.66666667 0.33333333 0.40737461] [0.66666667 0.33333333 0.85184069] [0.66666667 0.33333333 0.48148442] [0.66666667 0.33333333 0.62959668] [0.66666667 0.33333333 0.11108069] [0.66666667 0.33333333 0.18517325] [0.33333333 0.66666667 0.5925992 ] [0.33333333 0.66666667 0.51848559] [0.33333333 0.66666667 0.74070728] [0.33333333 0.66666667 0.03702674] [0.33333333 0.66666667 0.81479934] [0.33333333 0.66666667 0.370376 ] [0.33333333 0.66666667 0.88889355] [0.33333333 0.66666667 0.1481435 ] [0.33333333 0.66666667 0.29626557]]spacegroup = 156cell = [[3.0942, 0, 0], [-1.5471, 2.6796558043898, 0], [0, 0, 68.3296]]========================================= 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":6.23,"usertime":7.50,"systime":14.21,"memmax":253996,"memavg":0} output/kim.log: --------------- 2023-09-25:15:53:50MDT * 0 * information * 0x24349e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:53:50MDT * 1 * information * 0x24349e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-25:15:53:50MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24349e0'.2023-09-25:15:53:50MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:53:50MDT * 0 * information * 0x24349e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:53:50MDT * 0 * information * 0x2434e70 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:53:50MDT * 1 * information * 0x2434e70 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x24349e0_Collections'.2023-09-25:15:53:50MDT * 2 * information * 0x24349e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2434e70'.2023-09-25:15:53:50MDT * 3 * information * 0x24349e0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:53:50MDT * 1 * information * 0x24349e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:15:53:50MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24349e0'.2023-09-25:15:53:50MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:53:50MDT * 0 * information * 0x24349e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:53:50MDT * 0 * information * 0x2436090 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:53:50MDT * 1 * information * 0x2436090 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x24349e0_Collections'.2023-09-25:15:53:50MDT * 2 * information * 0x24349e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2436090'.2023-09-25:15:53:50MDT * 3 * information * 0x24349e0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:53:50MDT * 1 * information * 0x24349e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:15:53:50MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x24349e0'.2023-09-25:15:53:50MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.