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: ----------------------- 4Parameter values for parameter set 0:['34.1558', '0.95993067', '0.076247665', '0.2212178', '0.49993077', '0.25081987', '0.84636838', '0.4301017', '0.37385657', '0.75117391', '0.095226175', '0.62185584', '0.90365716', '0.071684784', '0.37596804']Parameter values for parameter set 1:['25.0129', '0.49370125', '0.38439765', '0.54949586', '0.70629971', '0.10332613', '0.92503906', '0.78913871', '0.5354127', '0.99559664', '0.73680854', '0.44552468', '0.8699365', '0.66513164', '0.53185615']Parameter values for parameter set 2:['25.4018', '0.50089364', '0.39427127', '0.0486802', '0.70393681', '0.60344926', '0.92619683', '0.78476999', '0.53454426', '0.99610122', '0.73442503', '0.45067305', '0.8730938', '0.6621998', '0.53407615']Parameter values for parameter set 3:['31.043', '0.50279612', '0.057210965', '0.84361895', '0.31255776', '0.90037401', '0.21905628', '0.31240393', '0.45268347', '0.21883364', '0.68743658', '0.069979233', '0.093444906', '0.31210375', '0.73032021']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['S', 'S', 'S', 'S']representative atom coordinates = [[0.37506923 0.62418013 0.8462178 ] [0.4448983 0.00114343 0.97136838] [0.77977383 0.75314416 0.87617391] [0.80331522 0.99903196 0.02865716]]spacegroup = 70cell = [[32.7872, 0, 0], [0, 2.6043, 0], [0, 0, 34.1558]]========================================= 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":7.54,"usertime":10.05,"systime":18.45,"memmax":129416,"memavg":0} output/kim.log: --------------- 2023-09-26:16:50:57MDT * 0 * information * 0x20a58e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:50:57MDT * 1 * information * 0x20a58e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-26:16:50:57MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20a58e0'.2023-09-26:16:50:57MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:50:57MDT * 0 * information * 0x20a58e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:50:57MDT * 0 * information * 0x20a5da0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:50:57MDT * 1 * information * 0x20a5da0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x20a58e0_Collections'.2023-09-26:16:50:57MDT * 2 * information * 0x20a58e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20a5da0'.2023-09-26:16:50:57MDT * 3 * information * 0x20a58e0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:50:57MDT * 1 * information * 0x20a58e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-26:16:50:57MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20a58e0'.2023-09-26:16:50:57MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:50:57MDT * 0 * information * 0x20a58e0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:50:57MDT * 0 * information * 0x20a6dd0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-26:16:50:57MDT * 1 * information * 0x20a6dd0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x20a58e0_Collections'.2023-09-26:16:50:57MDT * 2 * information * 0x20a58e0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20a6dd0'.2023-09-26:16:50:57MDT * 3 * information * 0x20a58e0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-26:16:50:57MDT * 1 * information * 0x20a58e0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-26:16:50:57MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x20a58e0'.2023-09-26:16:50:57MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.