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: ----------------------- [0.67055603 0.21003991 0.74314867] [0.2209035 0.92591145 0.76349426] [0.38599584 0.55144423 0.15767689] [0.17187831 0.45637921 0.19647062] [0.07699285 0.33864624 0.47147384] [0.07924065 0.29159226 0.99905673] [0.04910045 0.55299299 0.16427925] [0.39345997 0.35274244 0.49435672] [0.50259554 0.45120814 0.31294414] [0.42362606 0.28372279 0.03295505] [0.33411578 0.04815926 0.19299315] [0.22023406 0.92952261 0.33824005] [0.22123741 0.13274123 0.01083623] [0.24985662 0.20416559 0.46558495] [0.74165783 0.92060323 0.75905522] [0.07208541 0.90847481 0.74106067] [0.40423821 0.90936278 0.71093121]]spacegroup = 33cell = [[20.5322, 0, 0], [0, 9.3344, 0], [0, 0, 5.5958]]========================================= 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":6.39,"usertime":6.16,"systime":13.24,"memmax":260240,"memavg":0} output/kim.log: --------------- 2023-11-14:13:24:27MST * 0 * information * 0x4113cb0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:24:27MST * 1 * information * 0x4113cb0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-14:13:24:27MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4113cb0'.2023-11-14:13:24:27MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:24:27MST * 0 * information * 0x4113cb0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:24:27MST * 0 * information * 0x4114170 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:24:27MST * 1 * information * 0x4114170 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x4113cb0_Collections'.2023-11-14:13:24:27MST * 2 * information * 0x4113cb0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4114170'.2023-11-14:13:24:27MST * 3 * information * 0x4113cb0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:24:27MST * 1 * information * 0x4113cb0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:24:27MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4113cb0'.2023-11-14:13:24:27MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:24:27MST * 0 * information * 0x4113cb0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:24:27MST * 0 * information * 0x41153b0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:24:27MST * 1 * information * 0x41153b0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x4113cb0_Collections'.2023-11-14:13:24:27MST * 2 * information * 0x4113cb0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x41153b0'.2023-11-14:13:24:27MST * 3 * information * 0x4113cb0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:24:27MST * 1 * information * 0x4113cb0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:24:27MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x4113cb0'.2023-11-14:13:24:27MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.