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: ----------------------- [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]]spacegroup = 15cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]]========================================= 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":10.87,"usertime":9.85,"systime":6.31,"memmax":255720,"memavg":0} output/kim.log: --------------- 2023-09-26:16:10:11MDT * 0 * information * 0x31db670 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:10:11MDT * 1 * information * 0x31db670 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-26:16:10:11MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31db670'.2023-09-26:16:10:11MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:10:11MDT * 0 * information * 0x31db670 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:10:11MDT * 0 * information * 0x31dbb10 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:10:11MDT * 1 * information * 0x31dbb10 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x31db670_Collections'.2023-09-26:16:10:11MDT * 2 * information * 0x31db670_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31dbb10'.2023-09-26:16:10:11MDT * 3 * information * 0x31db670_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:10:11MDT * 1 * information * 0x31db670 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-26:16:10:11MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31db670'.2023-09-26:16:10:11MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:10:11MDT * 0 * information * 0x31db670 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:10:11MDT * 0 * information * 0x31dd020 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:10:11MDT * 1 * information * 0x31dd020 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x31db670_Collections'.2023-09-26:16:10:11MDT * 2 * information * 0x31db670_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31dd020'.2023-09-26:16:10:11MDT * 3 * information * 0x31db670_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:10:11MDT * 1 * information * 0x31db670 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-26:16:10:11MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31db670'.2023-09-26:16:10:11MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.