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: ----------------------- [0.96781271 0.47376119 0.01369389] [0.47516713 0.96482118 0.01479264] [0.23619773 0.24575878 0.26350276] [0.71476512 0.25216001 0.95626713] [0.2573297 0.70631804 0.96052925] [0.00894704 0.80840671 0.29297487] [0.79967719 0.0091047 0.30707324] [0.92290903 0.70163428 0.64795855] [0.71332266 0.90349169 0.66241852] [0.09739602 0.59316825 0.09110252] [0.58948222 0.10027576 0.09048824] [0.21970298 0.00180543 0.66690965] [0.01221249 0.20156693 0.68082043] [0.30661476 0.10982259 0.31003537] [0.09919017 0.30898777 0.32377132] [0.4045415 0.87806275 0.88190789] [0.89105908 0.39204733 0.88074496]]spacegroup = 1cell = [[9.2029, 0, 0], [-3.3646581855687, 8.5288022338594, 0], [1.2789054331129, 2.0102841224013, 8.6551420005899]]========================================= 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":22.76,"usertime":30.66,"systime":33.38,"memmax":209264,"memavg":0} output/kim.log: --------------- 2023-04-03:16:00:55CDT * 0 * information * 0x2706da0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:16:00:55CDT * 1 * information * 0x2706da0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-03:16:00:55CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2706da0'.2023-04-03:16:00:55CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:16:00:55CDT * 0 * information * 0x2706da0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:16:00:55CDT * 0 * information * 0x27074a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:16:00:55CDT * 1 * information * 0x27074a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2706da0_Collections'.2023-04-03:16:00:55CDT * 2 * information * 0x2706da0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x27074a0'.2023-04-03:16:00:55CDT * 3 * information * 0x2706da0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:16:00:55CDT * 1 * information * 0x2706da0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:16:00:55CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2706da0'.2023-04-03:16:00:55CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:16:00:55CDT * 0 * information * 0x2706da0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:16:00:55CDT * 0 * information * 0x2708da0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:16:00:55CDT * 1 * information * 0x2708da0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2706da0_Collections'.2023-04-03:16:00:55CDT * 2 * information * 0x2706da0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2708da0'.2023-04-03:16:00:55CDT * 3 * information * 0x2706da0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:16:00:55CDT * 1 * information * 0x2706da0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:16:00:55CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2706da0'.2023-04-03:16:00:55CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.