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:['8.1191', '0.48961092', '1.026296', '0.83845746', '0.47836404', '0.96628547', '0.79578162', '0.76492415', '0.093553911', '0.46884529', '0.31664231', '0.77254463', '0.32596556', '0.39780952', '0.65311513', '0.47422216', '0.58779072', '0.28548628', '0.41136067', '0.86541171', '0.41356467', '0.74759139', '0.62405845', '0.0067511032', '0.38746532', '0.49611754', '0.74525964', '0.51092873', '0.76730654', '0.36110249']Parameter values for parameter set 1:['8.2589', '0.9950962', '0.48077831', '0.097305262', '0.70813356', '0.26530607', '0.051989085', '0.83803108', '0.98263773', '0.71892355', '0.5253079', '0.42594557', '0.57438272', '0.4072474', '0.35812944', '0.65035836', '0.16965877', '0.89276677', '0.77331858', '0.030999137', '0.81230787', '0.0065604222', '0.74885543', '0.1238067', '0.63829749', '0.49584252', '0.24923831', '0.74486096', '0.11131757', '0.99185725']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['H', 'H', 'H', 'H', 'H', 'H', 'O', 'O', 'O']representative atom coordinates = [[0.83845746 0.47836404 0.96628547] [0.79578162 0.76492415 0.09355391] [0.46884529 0.31664231 0.77254463] [0.32596556 0.39780952 0.65311513] [0.47422216 0.58779072 0.28548628] [0.41136067 0.86541171 0.41356467] [0.74759139 0.62405845 0.0067511 ] [0.38746532 0.49611754 0.74525964] [0.51092873 0.76730654 0.36110249]]spacegroup = 19cell = [[8.1191, 0, 0], [0, 3.9752, 0], [0, 0, 8.3326]]========================================= 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":5.62,"usertime":6.01,"systime":14.61,"memmax":144316,"memavg":0} output/kim.log: --------------- 2023-04-05:13:37:26MDT * 0 * information * 0x266dc90 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:13:37:26MDT * 1 * information * 0x266dc90 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-04-05:13:37:26MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x266dc90'.2023-04-05:13:37:26MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:13:37:26MDT * 0 * information * 0x266dc90 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:13:37:26MDT * 0 * information * 0x266e180 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:13:37:26MDT * 1 * information * 0x266e180 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x266dc90_Collections'.2023-04-05:13:37:26MDT * 2 * information * 0x266dc90_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x266e180'.2023-04-05:13:37:26MDT * 3 * information * 0x266dc90_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:13:37:26MDT * 1 * information * 0x266dc90 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-05:13:37:26MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x266dc90'.2023-04-05:13:37:26MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:13:37:26MDT * 0 * information * 0x266dc90 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:13:37:26MDT * 0 * information * 0x266f4d0 * KIM_LogImplementation.cpp:110 * Log object created. Default verbosity level is 'information'.2023-04-05:13:37:26MDT * 1 * information * 0x266f4d0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x266dc90_Collections'.2023-04-05:13:37:26MDT * 2 * information * 0x266dc90_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x266f4d0'.2023-04-05:13:37:26MDT * 3 * information * 0x266dc90_Collections * KIM_LogImplementation.cpp:120 * Log object destroyed.2023-04-05:13:37:26MDT * 1 * information * 0x266dc90 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-04-05:13:37:26MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x266dc90'.2023-04-05:13:37:26MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:120 * Log object destroyed.