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: ----------------------- [0.25 0.54595526 0.03274724] [0.35128739 0.65957295 0.01602588] [0.25 0.45388268 0.01657668] [0.25 0.48290451 0.39336796] [0.44726846 0.61851224 0.66703903] [0.33170272 0.7185833 0.09460089] [0.3878413 0.56774864 0.90705511] [0.32656071 0.5182666 0.6521098 ] [0.32947064 0.2578677 0.87914778] [0.33866371 0.25722335 0.23490962] [0.38964177 0.54629561 0.26341842] [0.44151591 0.28121975 0.73213813] [0.46351481 0.85441237 0.9572244 ] [0.47471546 0.35764997 0.07154484] [0.37323924 0.61769023 0.74173135] [0.49618991 0.78606074 0.09534554] [0.37358292 0.69772832 0.250556 ]]spacegroup = 40cell = [[20.7505, 0, 0], [0, 10.481, 0], [0, 0, 9.2092]]========================================= 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":8.40,"usertime":7.10,"systime":7.17,"memmax":245008,"memavg":0} output/kim.log: --------------- 2023-11-17:13:52:06MST * 0 * information * 0x21e57c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:52:06MST * 1 * information * 0x21e57c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-17:13:52:06MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x21e57c0'.2023-11-17:13:52:06MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:52:06MST * 0 * information * 0x21e57c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:52:06MST * 0 * information * 0x21e5e30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:52:06MST * 1 * information * 0x21e5e30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x21e57c0_Collections'.2023-11-17:13:52:06MST * 2 * information * 0x21e57c0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x21e5e30'.2023-11-17:13:52:06MST * 3 * information * 0x21e57c0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:52:06MST * 1 * information * 0x21e57c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:52:06MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x21e57c0'.2023-11-17:13:52:06MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:52:06MST * 0 * information * 0x21e57c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:52:06MST * 0 * information * 0x21e7400 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:52:06MST * 1 * information * 0x21e7400 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x21e57c0_Collections'.2023-11-17:13:52:06MST * 2 * information * 0x21e57c0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x21e7400'.2023-11-17:13:52:06MST * 3 * information * 0x21e57c0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:52:06MST * 1 * information * 0x21e57c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:52:06MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x21e57c0'.2023-11-17:13:52:07MST * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.