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: ----------------------- Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S', 'S']representative atom coordinates = [[0.34877149 0.67012133 0.43139547] [0.27788038 0.92336109 0.44455277] [0.14946637 0.80460175 0.44226791] [0.09020225 0.68177284 0.627937 ] [0.06821847 0.96032517 0.7024663 ] [0.16301686 0.02360816 0.81866969] [0.11044906 0.88461589 0.00608813] [0.11921806 0.5432287 0.05461238] [0.22200822 0.50493062 0.15723622] [0.3213629 0.43182586 0.04458445] [0.41512629 0.71870169 0.98363782] [0.40407461 0.87923222 0.79876763] [0.46279487 0.7075716 0.67615922] [0.36604841 0.50358933 0.61304861]]spacegroup = 2cell = [[15.9495, 0, 0], [-0.95346527292642, 5.9994069759705, 0], [0.89065516610164, 2.2021281205189, 10.382221119101]]========================================= 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":3.60,"usertime":4.90,"systime":16.41,"memmax":184524,"memavg":0} output/kim.log: --------------- 2023-09-25:16:36:55MDT * 0 * information * 0x29646f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:16:36:55MDT * 1 * information * 0x29646f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-25:16:36:55MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29646f0'.2023-09-25:16:36:55MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:16:36:55MDT * 0 * information * 0x29646f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:16:36:55MDT * 0 * information * 0x2964b20 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:16:36:55MDT * 1 * information * 0x2964b20 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x29646f0_Collections'.2023-09-25:16:36:55MDT * 2 * information * 0x29646f0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2964b20'.2023-09-25:16:36:55MDT * 3 * information * 0x29646f0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:16:36:55MDT * 1 * information * 0x29646f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:16:36:55MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29646f0'.2023-09-25:16:36:55MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:16:36:55MDT * 0 * information * 0x29646f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:16:36:55MDT * 0 * information * 0x2965ce0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:16:36:55MDT * 1 * information * 0x2965ce0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x29646f0_Collections'.2023-09-25:16:36:55MDT * 2 * information * 0x29646f0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2965ce0'.2023-09-25:16:36:55MDT * 3 * information * 0x29646f0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:16:36:55MDT * 1 * information * 0x29646f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:16:36:55MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x29646f0'.2023-09-25:16:36:55MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.