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: ----------------------- element(s):['Ca']AFLOW prototype label:A_cP1_221_aParameter names:['a']model type (only 'standard' supported at this time):standardnumber of parameter sets:1Parameter values for parameter set 0:['3.5035']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['Ca']representative atom coordinates = [[0 0 0]]spacegroup = 221cell = [[3.5035, 0, 0], [0, 3.5035, 0], [0, 0, 3.5035]]========================================= 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":3.04,"usertime":6.10,"systime":21.24,"memmax":126056,"memavg":0} output/kim.log: --------------- 2023-04-28:13:50:53MDT * 0 * information * 0x3718c30 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-28:13:50:53MDT * 1 * information * 0x3718c30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-28:13:50:53MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3718c30'.2023-04-28:13:50:53MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-28:13:50:53MDT * 0 * information * 0x3718c30 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-28:13:50:53MDT * 0 * information * 0x3719090 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-28:13:50:53MDT * 1 * information * 0x3719090 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3718c30_Collections'.2023-04-28:13:50:53MDT * 2 * information * 0x3718c30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3719090'.2023-04-28:13:50:53MDT * 3 * information * 0x3718c30_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-28:13:50:53MDT * 1 * information * 0x3718c30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-28:13:50:53MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3718c30'.2023-04-28:13:50:53MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-28:13:50:53MDT * 0 * information * 0x3718c30 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-28:13:50:53MDT * 0 * information * 0x371a370 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-28:13:50:53MDT * 1 * information * 0x371a370 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x3718c30_Collections'.2023-04-28:13:50:53MDT * 2 * information * 0x3718c30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x371a370'.2023-04-28:13:50:53MDT * 3 * information * 0x3718c30_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-28:13:50:53MDT * 1 * information * 0x3718c30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-28:13:50:53MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x3718c30'.2023-04-28:13:50:53MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.