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 values for parameter set 0:['8.3128', '1.0750289', '1.5509455', '110.1774', '0.52697122', '0.2901235', '0.9616213', '0.045194603', '0.69019916', '0.66725447', '0.18312975', '0.22686969', '0.87619178', '0.078959874', '0.19526501', '0.011141347', '0.9711559', '0.3941435', '0.91111836', '0.023033215', '0.58778049', '0.70995715', '0.1101416', '0.64359187', '0.56992904', '0.21643736', '0.73253834', '0.75412697', '0.24672233', '0.95185716', '0.73782623', '0.10200724', '0.36715425', '0.11313986', '0.14109676']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['C', 'C', 'H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'P']representative atom coordinates = [[0.2901235 0.9616213 0.0451946 ] [0.69019916 0.66725447 0.18312975] [0.22686969 0.87619178 0.07895987] [0.19526501 0.01114135 0.9711559 ] [0.3941435 0.91111836 0.02303321] [0.58778049 0.70995715 0.1101416 ] [0.14359187 0.06992904 0.21643736] [0.73253834 0.75412697 0.24672233] [0. 0.52697122 0.25 ] [0.45185716 0.23782623 0.10200724] [0.36715425 0.11313986 0.14109676]]spacegroup = 15cell = [[8.3128, 0, 0], [0, 8.9365, 0], [-4.4470530814434, 0, 12.101464051131]]========================================= 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":7.13,"usertime":7.34,"systime":15.15,"memmax":261100,"memavg":0} output/kim.log: --------------- 2023-11-17:13:49:41MST * 0 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:49:41MST * 1 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-17:13:49:41MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30ad1b0'.2023-11-17:13:49:41MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:49:41MST * 0 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:49:41MST * 0 * information * 0x30ad670 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:49:41MST * 1 * information * 0x30ad670 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x30ad1b0_Collections'.2023-11-17:13:49:41MST * 2 * information * 0x30ad1b0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30ad670'.2023-11-17:13:49:41MST * 3 * information * 0x30ad1b0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:49:41MST * 1 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:49:41MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30ad1b0'.2023-11-17:13:49:41MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:49:41MST * 0 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:49:41MST * 0 * information * 0x30ae7b0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:49:41MST * 1 * information * 0x30ae7b0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x30ad1b0_Collections'.2023-11-17:13:49:41MST * 2 * information * 0x30ad1b0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30ae7b0'.2023-11-17:13:49:41MST * 3 * information * 0x30ad1b0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:49:41MST * 1 * information * 0x30ad1b0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:49:41MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x30ad1b0'.2023-11-17:13:49:41MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.