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: ----------------------- [6.5868402e-02 1.1699704e-01 6.7620489e-01] [9.8566764e-01 1.4887970e-01 9.0943982e-01] [1.1515465e-01 5.1045264e-01 1.6906039e-01] [8.3332279e-01 4.8591198e-01 5.8200425e-01] [6.4201516e-01 3.6688821e-01 3.9008897e-01] [7.4807355e-01 3.3536461e-01 3.5054189e-04] [5.2096570e-01 2.1836110e-01 5.6639295e-01] [1.8963225e-01 2.0621259e-01 6.8485693e-01] [8.4657732e-01 1.2806586e-01 4.8954986e-01] [2.3518164e-01 1.6014631e-01 3.0162733e-01] [7.4264880e-01 1.5095963e-01 1.7631388e-01] [6.1650821e-01 1.8568313e-01 8.0459371e-01] [3.9021802e-01 1.9365524e-01 5.2514779e-02] [6.1879634e-01 4.8916000e-01 1.6544423e-01] [6.1392450e-01 2.8865739e-01 9.8053724e-02] [8.1032992e-01 2.8477798e-01 8.8432325e-01] [7.1461465e-01 2.9960069e-01 5.0915020e-01]]spacegroup = 2cell = [[6.8944, 0, 0], [-0.99000893196268, 6.9362039016045, 0], [-1.7250714057579, -0.43306569473584, 12.853022329362]]========================================= 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":4.32,"usertime":3.38,"systime":5.99,"memmax":262268,"memavg":0} output/kim.log: --------------- 2023-11-17:13:59:47MST * 0 * information * 0x23e2e60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:59:47MST * 1 * information * 0x23e2e60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_Collections'.2023-11-17:13:59:47MST * 2 * information * 0_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23e2e60'.2023-11-17:13:59:47MST * 3 * information * 0_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:59:47MST * 0 * information * 0x23e2e60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:59:47MST * 0 * information * 0x23e3380 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:59:47MST * 1 * information * 0x23e3380 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x23e2e60_Collections'.2023-11-17:13:59:47MST * 2 * information * 0x23e2e60_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23e3380'.2023-11-17:13:59:47MST * 3 * information * 0x23e2e60_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:59:47MST * 1 * information * 0x23e2e60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:59:47MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23e2e60'.2023-11-17:13:59:47MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:59:47MST * 0 * information * 0x23e2e60 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:59:47MST * 0 * information * 0x23e4460 * KIM_LogImplementation.cpp:107 * Log object created. Default verbosity level is 'information'.2023-11-17:13:59:47MST * 1 * information * 0x23e4460 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0x23e2e60_Collections'.2023-11-17:13:59:47MST * 2 * information * 0x23e2e60_Collections * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23e4460'.2023-11-17:13:59:47MST * 3 * information * 0x23e2e60_Collections * KIM_LogImplementation.cpp:119 * Log object destroyed.2023-11-17:13:59:47MST * 1 * information * 0x23e2e60 * KIM_LogImplementation.cpp:242 * Log object renamed. ID changed to '0_SimulatorModel'.2023-11-17:13:59:47MST * 2 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:246 * Log object renamed. ID changed from '0x23e2e60'.2023-11-17:13:59:47MST * 3 * information * 0_SimulatorModel * KIM_LogImplementation.cpp:119 * Log object destroyed.