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: ----------------------- [0.66666667 0.33333333 0.62500602] [0.66666667 0.33333333 0.91073311] [0.66666667 0.33333333 0.19645099] [0. 0. 0.92850683] [0. 0. 0.71427041] [0. 0. 0.49998105] [0. 0. 0.28569517] [0. 0. 0.07144883] [0.33333333 0.66666667 0.99998378] [0.33333333 0.66666667 0.21422164] [0.33333333 0.66666667 0.35715942] [0.33333333 0.66666667 0.64279114] [0.33333333 0.66666667 0.78573303] [0.66666667 0.33333333 0.14283871] [0.66666667 0.33333333 0.42850091] [0.66666667 0.33333333 0.57144885] [0.66666667 0.33333333 0.85712116]]spacegroup = 156cell = [[3.0947, 0, 0], [-1.54735, 2.6800888170917, 0], [0, 0, 35.4213]]========================================= 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":4.66,"usertime":5.11,"systime":11.24,"memmax":176428,"memavg":0} output/kim.log: --------------- 2023-09-25:15:31:16MDT * 0 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:31:16MDT * 1 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-09-25:15:31:16MDT * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2bf4bc0'.2023-09-25:15:31:16MDT * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:31:16MDT * 0 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:31:16MDT * 0 * information * 0x2bf5050 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:31:16MDT * 1 * information * 0x2bf5050 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2bf4bc0_Collections'.2023-09-25:15:31:16MDT * 2 * information * 0x2bf4bc0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2bf5050'.2023-09-25:15:31:16MDT * 3 * information * 0x2bf4bc0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:31:16MDT * 1 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:15:31:16MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2bf4bc0'.2023-09-25:15:31:16MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:31:16MDT * 0 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:31:16MDT * 0 * information * 0x2bf5e20 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-09-25:15:31:16MDT * 1 * information * 0x2bf5e20 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x2bf4bc0_Collections'.2023-09-25:15:31:16MDT * 2 * information * 0x2bf4bc0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2bf5e20'.2023-09-25:15:31:16MDT * 3 * information * 0x2bf4bc0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-09-25:15:31:16MDT * 1 * information * 0x2bf4bc0 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-09-25:15:31:16MDT * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x2bf4bc0'.2023-09-25:15:31:16MDT * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.