RuntimeError: Job process returned error code 1
Traceback (most recent call last):
File "/usr/local/bin/run_openkim_job.py", line 546, in <module>
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:
-----------------------
1Parameter values for parameter set 0:['6.2174', '0.91419243', '0.99874546', '90.0979', '0.097038926', '0.79652128', '0.30541244', '0.89531951', '0.41068245', '0.68483054', '0.19379718', '0.58089939', '0.77801289', '0.7614316', '0.26739185', '0.21538768', '0.90580805', '0.87706109', '0.38326238', '0.087910201', '0.59923792', '0.61577829', '0.1218019', '0.39309693']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['C', 'C', 'C', 'C', 'H', 'H', 'O', 'O', 'O', 'O']representative atom coordinates = [[0.90296107 0.25 0.20347872] [0.69458756 0.25 0.10468049] [0.58931755 0.25 0.31516946] [0.80620282 0.25 0.41910061] [0.22198711 0.25 0.2385684 ] [0.73260815 0.25 0.78461232] [0.09419195 0.25 0.12293891] [0.61673762 0.25 0.9120898 ] [0.40076208 0.25 0.38422171] [0.8781981 0.25 0.60690307]]spacegroup = 11cell = [[6.2174, 0, 0], [0, 5.6839, 0], [-0.010610197633311, 0, 6.2095909352957]]=========================================
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":5.95,"usertime":5.08,"systime":7.24,"memmax":128848,"memavg":0}
output/kim.log:
---------------
2023-11-15:16:01:05MST * 0 * information * 0x35a2f60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:01:05MST * 1 * information * 0x35a2f60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-15:16:01:05MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x35a2f60'.2023-11-15:16:01:05MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:01:05MST * 0 * information * 0x35a2f60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:01:05MST * 0 * information * 0x35a3420 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:01:05MST * 1 * information * 0x35a3420 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x35a2f60_Collections'.2023-11-15:16:01:05MST * 2 * information * 0x35a2f60_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x35a3420'.2023-11-15:16:01:05MST * 3 * information * 0x35a2f60_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:01:05MST * 1 * information * 0x35a2f60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-15:16:01:05MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x35a2f60'.2023-11-15:16:01:05MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:01:05MST * 0 * information * 0x35a2f60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:01:05MST * 0 * information * 0x35a4560 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-15:16:01:05MST * 1 * information * 0x35a4560 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x35a2f60_Collections'.2023-11-15:16:01:05MST * 2 * information * 0x35a2f60_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x35a4560'.2023-11-15:16:01:05MST * 3 * information * 0x35a2f60_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-15:16:01:05MST * 1 * information * 0x35a2f60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-15:16:01:05MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x35a2f60'.2023-11-15:16:01:05MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.