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: ----------------------- ['9.5291', '1.0085947', '0.99284298', '78.8787', '119.6963', '81.005', '0.83766105', '0.499703', '0.67269233', '0.33983507', '0.97407452', '0.17599096', '0.2014348', '0.35079847', '0.031821226', '0.73069768', '0.89296272', '0.58038019', '0.9005394', '0.35218849', '0.37835644', '0.37935486', '0.88905107', '0.83236437', '0.56075981', '0.33034286', '0.46049722', '0.99730819', '0.88916303', '0.201482', '0.65265263', '0.70105592', '0.274328', '0.21061035', '0.70321516', '0.044299142']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['Al', 'Al', 'Al', 'Al', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca', 'Ca']representative atom coordinates = [[0. 0. 0.5 ] [0.5 0.5 0. ] [0.83766105 0.499703 0.67269233] [0.33983507 0.97407452 0.17599096] [0.2014348 0.35079847 0.03182123] [0.73069768 0.89296272 0.58038019] [0.9005394 0.35218849 0.37835644] [0.37935486 0.88905107 0.83236437] [0.56075981 0.33034286 0.46049722] [0.99730819 0.88916303 0.201482 ] [0.65265263 0.70105592 0.274328 ] [0.21061035 0.70321516 0.04429914]]spacegroup = 2cell = [[9.5291, 0, 0], [1.5026632458158, 9.4928038097116, 0], [-4.6869542087963, 2.589525497067, 7.7997081198393]]========================================= 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":3.61,"usertime":5.37,"systime":16.10,"memmax":175904,"memavg":0} output/kim.log: --------------- 2023-11-17:13:46:47MST * 0 * information * 0x22e5d80 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:46:47MST * 1 * information * 0x22e5d80 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-17:13:46:47MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e5d80'.2023-11-17:13:46:47MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:46:47MST * 0 * information * 0x22e5d80 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:46:47MST * 0 * information * 0x22e6210 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:46:47MST * 1 * information * 0x22e6210 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x22e5d80_Collections'.2023-11-17:13:46:47MST * 2 * information * 0x22e5d80_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e6210'.2023-11-17:13:46:47MST * 3 * information * 0x22e5d80_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:46:47MST * 1 * information * 0x22e5d80 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:46:47MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e5d80'.2023-11-17:13:46:47MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:46:47MST * 0 * information * 0x22e5d80 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:46:47MST * 0 * information * 0x22e71f0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:46:47MST * 1 * information * 0x22e71f0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x22e5d80_Collections'.2023-11-17:13:46:47MST * 2 * information * 0x22e5d80_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e71f0'.2023-11-17:13:46:47MST * 3 * information * 0x22e5d80_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:46:47MST * 1 * information * 0x22e5d80 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:46:47MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x22e5d80'.2023-11-17:13:46:47MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.