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: ----------------------- [0.57197545 0.1639884 0.75055041] [0.47209035 0.83577502 0.23041548] [0.41954618 0.2834376 0.93638494] [0.59335149 0.72603733 0.03809545] [0.7236541 0.94796845 0.70319933] [0.391345 0.04725349 0.28581551] [0.23710695 0.59096889 0.90380192] [0.81236058 0.39948492 0.08710135] [0.87519661 0.90170124 0.40848631] [0.40494091 0.92096678 0.33754481] [0.67479818 0.07296891 0.647619 ] [0.34895939 0.18381507 0.28503095] [0.78757421 0.81148042 0.68868476] [0.54107124 0.71048161 0.17594135] [0.48227273 0.29256365 0.79812131] [0.70340176 0.66291467 0.91489766] [0.34989836 0.32990743 0.06561208]]spacegroup = 1cell = [[2.8215, 0, 0], [1.1061855296112, 11.865548557655, 0], [1.3593879887205, 0.040348871060928, 11.737473845114]]========================================= 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":3.92,"usertime":4.19,"systime":11.25,"memmax":137288,"memavg":0} output/kim.log: --------------- 2023-04-03:14:59:45MDT * 0 * information * 0x3182be0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:59:45MDT * 1 * information * 0x3182be0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-03:14:59:45MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3182be0'.2023-04-03:14:59:45MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:59:45MDT * 0 * information * 0x3182be0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:59:45MDT * 0 * information * 0x31830a0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:59:45MDT * 1 * information * 0x31830a0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3182be0_Collections'.2023-04-03:14:59:45MDT * 2 * information * 0x3182be0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x31830a0'.2023-04-03:14:59:45MDT * 3 * information * 0x3182be0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:59:45MDT * 1 * information * 0x3182be0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:14:59:45MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3182be0'.2023-04-03:14:59:45MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:59:45MDT * 0 * information * 0x3182be0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:59:45MDT * 0 * information * 0x3184320 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-03:14:59:45MDT * 1 * information * 0x3184320 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3182be0_Collections'.2023-04-03:14:59:45MDT * 2 * information * 0x3182be0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3184320'.2023-04-03:14:59:45MDT * 3 * information * 0x3182be0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-03:14:59:45MDT * 1 * information * 0x3182be0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-03:14:59:45MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3182be0'.2023-04-03:14:59:45MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.