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:
-----------------------
['7.2932', '1.4710415', '1.3630916', '120.3273', '0.74878162', '0.56028122', '0.93024157', '0.78905034', '0.19636417', '0.87749163', '0.32749492', '0.29568261', '0.61727049', '0.89775431', '0.3947453', '0.85653076', '0.62685757', '0.14394125', '0.045783983', '0.78338086', '0.91660225', '0.15250399', '0.38982663', '0.5246336', '0.75656529', '0.35043132', '0.31765501', '0.89221361', '0.014095167', '0.10177492', '0.13380465', '0.37949977', '0.18322217', '0.9760074', '0.27800458', '0.39384823', '0.72723931', '0.8352624', '0.43174833', '0.68425245']model name:Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000==== Building ASE atoms object with: ====representative atom symbols = ['Na', 'Na', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si']representative atom coordinates = [[0.88829848 0.56028122 0.81854005] [0.03406708 0.19636417 0.91155871] [0.09295394 0.29568261 0.71022443] [0.18469279 0.3947453 0.04122355] [0.5352896 0.14394125 0.58107359] [0.47837288 0.91660225 0.63087687] [0.87669605 0.5246336 0.63326134] [0.5660041 0.31765501 0.45821771] [0.74648587 0.10177492 0.88029052] [0.42748497 0.18322217 0.40349237] [0.82352596 0.39384823 0.55076527] [0.4667575 0.43174833 0.15100995]]spacegroup = 14cell = [[8.8769, 0, 0], [0, 10.7286, 0], [-10.744820394465, 0, 7.0499770305077]]=========================================
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":6.88,"usertime":5.47,"systime":11.18,"memmax":221520,"memavg":0}
output/kim.log:
---------------
2023-11-14:13:25:53MST * 0 * information * 0x2732e30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:25:53MST * 1 * information * 0x2732e30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-14:13:25:53MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2732e30'.2023-11-14:13:25:53MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:25:53MST * 0 * information * 0x2732e30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:25:53MST * 0 * information * 0x27332c0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:25:53MST * 1 * information * 0x27332c0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2732e30_Collections'.2023-11-14:13:25:53MST * 2 * information * 0x2732e30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x27332c0'.2023-11-14:13:25:53MST * 3 * information * 0x2732e30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:25:53MST * 1 * information * 0x2732e30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:25:53MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2732e30'.2023-11-14:13:25:53MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:25:53MST * 0 * information * 0x2732e30 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:25:53MST * 0 * information * 0x2734530 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-14:13:25:53MST * 1 * information * 0x2734530 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2732e30_Collections'.2023-11-14:13:25:53MST * 2 * information * 0x2732e30_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2734530'.2023-11-14:13:25:53MST * 3 * information * 0x2732e30_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-14:13:25:53MST * 1 * information * 0x2732e30 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-14:13:25:53MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2732e30'.2023-11-14:13:25:53MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.