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: ----------------------- Parameter names:['a', 'b/a', 'c/a', 'beta', 'x1', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['13.5813', '0.81034952', '0.69396155', '74.5683', '0.070951922', '0.45298695', '0.26812171', '0.57659718', '0.81159421', '0.41308517', '0.69434039', '0.70031103', '0.30410549', '0.15638769', '0.088553191', '0.15134003', '0.070210712', '0.94753469', '0.27059334']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['S', 'S', 'S', 'S', 'S']representative atom coordinates = [[0.42904808 0.95298695 0.73187829] [0.42340282 0.81159421 0.58691483] [0.30565961 0.70031103 0.69589451] [0.84361231 0.08855319 0.84865997] [0.92978929 0.94753469 0.72940666]]spacegroup = 15cell = [[13.5813, 0, 0], [0, 11.0056, 0], [2.5078667520688, 0, 9.0851166400805]]========================================= 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":36.88,"usertime":43.26,"systime":37.67,"memmax":243864,"memavg":0} output/kim.log: --------------- 2023-05-08:17:00:12CDT * 0 * information * 0x3ec1380 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-05-08:17:00:12CDT * 1 * information * 0x3ec1380 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-05-08:17:00:12CDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3ec1380'.2023-05-08:17:00:12CDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-05-08:17:00:12CDT * 0 * information * 0x3ec1380 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-05-08:17:00:12CDT * 0 * information * 0x3ec1c70 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-05-08:17:00:12CDT * 1 * information * 0x3ec1c70 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3ec1380_Collections'.2023-05-08:17:00:12CDT * 2 * information * 0x3ec1380_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3ec1c70'.2023-05-08:17:00:12CDT * 3 * information * 0x3ec1380_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-05-08:17:00:12CDT * 1 * information * 0x3ec1380 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-05-08:17:00:12CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3ec1380'.2023-05-08:17:00:12CDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-05-08:17:00:12CDT * 0 * information * 0x3ec1380 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-05-08:17:00:12CDT * 0 * information * 0x3ec3490 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-05-08:17:00:12CDT * 1 * information * 0x3ec3490 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3ec1380_Collections'.2023-05-08:17:00:12CDT * 2 * information * 0x3ec1380_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3ec3490'.2023-05-08:17:00:12CDT * 3 * information * 0x3ec1380_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-05-08:17:00:12CDT * 1 * information * 0x3ec1380 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-05-08:17:00:12CDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3ec1380'.2023-05-08:17:00:13CDT * 0 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.